diff --git a/GNUmakefile b/GNUmakefile new file mode 100755 index 0000000..d8ad6a2 --- /dev/null +++ b/GNUmakefile @@ -0,0 +1,75 @@ +# 2007/06/11 Takahito Nakajima + +#include ./config/makeconfig + +all: time_start check_compiler $(BIN) $(LIB) make_src copy_bin time_end + +time_start: + @$(RM) .timestamp_start + @printf " Start: " > .timestamp_start + @date >> .timestamp_start + +time_end: + @$(RM) .timestamp_end + @printf " Finish: " > .timestamp_end + @date >> .timestamp_end + @echo + @echo " Make report" + @echo " -----------" + @cat .timestamp_start + @cat .timestamp_end + @echo + +make_src: + @echo + @echo '+++++ Make +++++' + @echo + (cd ./src; $(MAKE)) + +copy_bin: + find ./tests -name "*" -type d -exec $(CP) $(BIN)/*.exe {} \; + +$(BIN): + $(MKDIR) -p $(BIN) + +$(LIB): + $(MKDIR) -p $(LIB) + +$(INCLUDE): + $(MKDIR) -p $(INCLUDE) + +clean: + (cd ./src; $(MAKE) clean; cd ../) + find ./tests -name "*.exe" -exec $(RM) {} \; + +check_compiler: + @printf '\n Checking paths for compilers.\n which %s : ' $(CC); which $(CC); \ + printf ' which %s : ' $(CXX) ; which $(CXX); \ + printf ' which %s : ' $(F77C) ; which $(F77C); \ + printf ' which %s : ' $(F90C) ; which $(F90C) + +distclean : veryclean + +veryclean : +# (cd ./src; $(MAKE) distclean) + find . \( -name '*.o' -o \ + -name '*.a' -o \ + -name '*.pyc' -o \ + -name '*.mod' -o \ + -name '*.exe' -o \ + -name '*.out' -o \ + -name '*.err' -o \ + -name 'core' \) -exec $(RM) {} \; ;\ + $(RM) -f .config.sed config.history;\ + $(RM) -f .timestamp_start .timestamp_end ;\ + $(RM) -rf bin ;\ + $(RM) -rf lib ;\ + $(RM) -f config/config.sh config/makeconfig +# + +test : + cd ./tests/c6h6 ;\ + rm c6h6_rimp2.out ;\ + ./rimp2.exe > c6h6_rimp2.out ;\ + python ./check.py ;\ + rm c6h6_rimp2.out diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..6edc502 --- /dev/null +++ b/LICENSE @@ -0,0 +1,30 @@ +Copyright (c) 2013 Computational Molecular Science Research Team, + RIKEN Advanced Institute for Computational Science +All rights reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are +met: + +1. Redistributions of source code must retain the above copyright +notice, this list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright +notice, this list of conditions and the following disclaimer in the +documentation and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its +contributors may be used to endorse or promote products derived from +this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR +A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT +HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, +SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT +LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, +DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY +THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT +(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/README.md b/README.md index 651e6ce..5868585 100644 --- a/README.md +++ b/README.md @@ -2,48 +2,41 @@ NTChem-mini ============= -* draft version: 0.9 (based on NTChem/RI-MP2 dated 2014/10/31) -* update: 2014/11/24 +* version: 1.0 (based on NTChem/RI-MP2 dated 2014/10/31) +* update: 2014/12/5 * contact: miniapp@riken.jp - About NTChem and NTChem-mini -------------------------------- -> *この部分は次のURLに書かれた内容から引用・翻訳した。* -> (河東田さんにチェックを依頼する) -> -> https://www.bunken.org/msf/page/2013/pdf/4E12_w.pdf -> -> *annual meeting of Japan Society for Molecular Science (2013)* - -NTChem is a general purpose software package for ab initio quantum chemistry -applications. -NTChem is designed to perform the high-performance computation of large scale -molecular electronic structures on the supercomputers such as K computer. -It has been developed with much attention paid to the following aspects. -(1) Develop the theory and algorithm of computational method for the large size -molecules, the high-performance computing scheme, the high precision computing -scheme which other quantum chemistry software can not handle. -(2) Develop the new software based on the above theory and algorithm, release -in public, and perform the state of the art computations such as the whole -protein computation composed of 10000+ atom molecules, and/or -the detail chemical reaction tracing analysis of the molecular -composed of 100+ to 1000 atoms. - -NTChem is developed from scratch as the novel domestic software. -It includes many theoretical methods newly developed for its own, -as well as the many features that existing software has. - -NTChem-mini includes a subset of NTChem known as NTChem/RI-MP2 -that includes the efficient scheme to account for the electron -correlations based on the resolution of identity second-order Moller Plesset -perturbation (RI-MP2) method which enables the computation of the large -molecular systems such as nano-molecules and biological molecules. +NTChem is a high-performance software package for the molecular electronic +structure calculation for general purpose on the K computer. +It is a comprehensive new software of ab initio quantum chemistry made in AICS +from scratch. +NTChem contains not only standard quantum chemistry approaches but our own +original approaches. NTChem is expected to be a useful tool in various +computational studies for large and complicated molecular systems. + +For more details, see NTChem official webpage + . + +NTChem-mini includes a subset of NTChem known as NTChem/RI-MP2 that includes +the efficient scheme to account for the electron correlations based on the +resolution of identity second-order Møller–Plesset perturbation (RI-MP2) +method that enables the computation of the large molecular systems such as +nano-molecules and biological molecules. + NTChem-mini is a packaged version of NTChem/RI-MP2, including a suite of test data, installation write up, and testing procedures. -The parallel program model used in NTChem-mini is MPI and OpenMP. +For detail explanation of NTChem/RI-MP2, refer to the paper: M. Katouda +and T. Nakajima, "MPI/OpenMP Hybrid Parallel Algorithm of Resolution of +Identity Second-Order Møller–Plesset Perturbation Calculation for +Massively Parallel Multicore Supercomputers", +J. Chem. Theory Comput. 9, 5373 (2013). + +Contact point for NTChem/RI-MP2: Dr. Michio Katouda + Installation @@ -71,22 +64,25 @@ On an appropriate directory, extract the contents using tar command. $ cd ./ntchem-rimp2 $ TOP_DIR=${PWD} -The variable TOP_DIR is used to point the installation directory hereafter . +The variable TOP_DIR is used to point the extracted top directory +hereafter . This readme file (README.md) is included in the ${TOP_DIR} directory. ####step 2. Choose config_mine for the installing platform. In the ${TOP_DIR}/platforms subdirectory, there are several -config_mine.${COMPILER} files where COMPILER value represents the type of +config_mine.${TYPE} files where TYPE value represents the type of the compiler or the system type of the installing platform. These are small text script files which set the minimum path variables for compilation. -Choose one of these config_mine.${COMPILER} files that matches the installing +Choose one of these config_mine.${TYPE} files that matches the installing platform, and copy it as config_mine. +If the installing platform does not match any of the provided TYPE, +then create a new config_mine file, based on one of the included +config_mine.* files. $ ls -go platforms/config_mine.* - -rwxr-xr-x 1 1091 Nov 7 00:00 platforms/config_mine.ANY -rwxr-xr-x 1 162 Nov 7 00:00 platforms/config_mine.K -rwxr-xr-x 1 140 Nov 7 00:00 platforms/config_mine.RICC -rwxr-xr-x 1 124 Nov 7 00:00 platforms/config_mine.Tsubame2 @@ -94,15 +90,16 @@ platform, and copy it as config_mine. -rwxr-xr-x 1 246 Nov 7 00:00 platforms/config_mine.gfortran -rwxr-xr-x 1 148 Nov 7 00:00 platforms/config_mine.intel -rwxr-xr-x 1 156 Nov 7 00:00 platforms/config_mine.pgi - $ cp config_mine.${COMPILER} config_mine - -If the installing platform does not match any of the provided config_mine.*, -then use config_mine.ANY and edit it to set the appropriate values. + $ TYPE=intel + $ cp config_mine.${TYPE} config_mine Note that NTChem requires BLAS and LAPACK math libraries. -K, intel and pgi platforms have their own libraries. -Gfortran(GNU) does not come with such library. For gfortran, ATLAS library is -assumed to be installed on the platform. See comments in config_mine.gfortran. +Typically, each TYPE has its own recommended BLAS and LAPACK libraries. +For example, K computer is best coupled with its native BLAS/LAPACK, +Intel with MKL, PGI with ACML, Gfortran(GNU) with ATLAS, etc. +Note that ATLAS library included in the common Linux distribution +may not perform well, and that freshly compiled ATLAS may perform +better on the target platform. See comments in config_mine.gfortran. ####step 3. Compile and build the executable program @@ -189,13 +186,6 @@ containing the test data along with the job script. drwxr-xr-x 2 4096 Nov 5 17:53 h2o drwxr-xr-x 2 4096 Nov 5 17:53 taxol -The list of subdirectories and their data type. -+ directory name: data type - - c6h6/ benzene RI-MP2/SVP - - h2o/ H2O 10mer RI-MP2/cc-pVTZ - - taxol/ taxol RI-MP2/cc-pVDZ - - Each subdirectory contains a group of input files. It also contains the job script examples for several platforms. + input files: @@ -216,6 +206,16 @@ such as Name='taxol_rimp2_cc-pvdz' in "INPUT" file. The string value of ${PLATFORM} represents the type of running platform or maybe the name of job manager. +The parallel program model used in NTChem-mini is MPI and OpenMP. + +Below is the list of subdirectories showing their data type, the computing +time and the required memory size on a reference system. + +|directory| data type |elapse time|memory size|# of nodes| +|---------|---------------------|-----------|-----------|----------| +| c6h6 | benzene RI-MP2/SVP | 3 seconds | 7 MB | 1| +| h2o | H2O 10mer RI-MP2/cc-pVTZ| 8 seconds| 7 MB | 1| +| taxol | taxol RI-MP2/cc-pVDZ| 10 minutes| 30 MB | 32| #### Example: Running the test job on general Linux platform. Below is an example of running NTChem-mini interactively using the taxol @@ -301,8 +301,6 @@ test has been made available for downloading from the following site. http://hpci-aplfs.aics.riken.jp/fiber/ntchem-mini/ntchem-data-perf.tar.gz -> comments. needs updating the URL above. - #### Setting up the performance test data After the previous Installation steps are completed, download the performance @@ -325,6 +323,10 @@ There should be new data file directories under tests_perf/ . + buckycatcher data _c60atc60h28_ is most appropriate for the performance tests. +|directory | data type |elapse time|memory use|# of nodes| +|------------|---------------------|-----------|-----------|----------| +| c60atc60h28| buckycatcher C60@C60H28 RI-MP2/cc-pVTZ| 2 hours| 10 GB| 32| + #### Running the performance tests Like the default test data included in the NTChem-mini package, @@ -334,8 +336,7 @@ Choose the one that matches the testing plarform. Edit it, if necessary, in the same manner as was done for the default test data. Execute it as a batch job or as a background job. -The c60atc60h28 buckycatcher job takes about 2 hours using 32 nodes -on K computer. +The c60atc60h28 job takes about 2 hours using 32 nodes on K computer. ##### strong scaling tests @@ -365,21 +366,10 @@ the discussion with the authors of NTChem. License term ----------------------------- -(河東田さんにLicense条項を確認) -The License term of NTChem is provided in the BSD 2-Clause License. +The License term of NTChem-mini is provided in the BSD 2-Clause License. Please refer to "LICENSE" file included in the NTChem-mini package. - -_ contact person/organizatin for NTChem _ -Contact for inquiry regarding NTChem should be made to: - -_ Michio Katouda email: _ - Copyright (c) 2012-2014, Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science - - diff --git a/config/configure b/config/configure new file mode 100755 index 0000000..5bfda7c --- /dev/null +++ b/config/configure @@ -0,0 +1,224 @@ +#! /bin/sh +# +# NTQC configurator Version: 0.02 +# +# Edited by Takeshi Yanai Nov.25.2002 +# Modified by Takahito Nakajima Aug.9.2006 +# Final Modified by Takahito Nakajima Jan.18.2012 + +CONFIG=.config.sed # sed script which configuration finally write down + +ntqc_top=`pwd` # top directory for NTQC +hosttype=NONE # host type +scratch=/home/$USER/scr/ntchem # set default for scratch directory +lapack=NONE # location for lapack library file +blas=NONE # location for blas library file +atlas=NONE # location for atlas library file +mpi=NONE +libmpi=NONE +parallel=mpiomp + +# show title and version +# ---------------------- +echo "NTQC configurator" +echo + +touch ./config.history +date >> ./config.history +whoami >> ./config.history +hostname >> ./config.history +uname >> ./config.history +echo $0 $@ >> ./config.history +echo >> ./config.history + +# get options and hosttype +# ------------------------ +prev= +for option +do + + # If the previous option needs an argument, assign it. + if test -n "$prev"; then + eval "$prev=\$option" + prev= + continue + fi + + case "$option" in + -*=*) optarg=`echo "$option" | sed 's/[-_a-zA-Z0-9]*=//'` ;; + *) optarg= ;; + esac + + case "$option" in + + -scratch | --scratch ) + prev=scratch ;; + -scratch=* | --scratch=* ) + scratch="$optarg" ;; + + -lapack | --lapack ) + prev=lapack ;; + -lapack=* | --lapack=* ) + lapack="$optarg" ;; + + -blas | --blas ) + prev=blas ;; + -blas=* | --blas=* ) + blas="$optarg" ;; + + -atlas | --atlas ) + prev=atlas ;; + -atlas=* | --atlas=* ) + atlas="$optarg" ;; + + -mpi | --mpi ) + prev=mpi ;; + -mpi=* | --mpi=* ) + mpi="$optarg" ;; + + -libmpi | --libmpi ) + prev=libmpi ;; + -libmpi=* | --libmpi=* ) + libmpi="$optarg" ;; + + -help | --help) + cat << EOF +Usage: configure [options] [hosttype] + +Options: + + --scratch=[dir path] set the default scratch directory path + default is /work/$USER + --lapack=[file path] (option) set the file path for LAPACK library + --blas=[file path] (option) set the file path for BLAS library + --atlas=[file path] (option) set the file path for ATLAS library + --mpi=[MPI prefix path] if you use MPI, + set the prefix path where MPI is installed + --libmpi=[MPI lib name] (optoin) default is "" (None). + --help print this message + +Host type: + + hosttype arch description + -------------- -------- - --------------------------------------------- + aix64 rs6000 AIX 64bit + aix64_omp rs6000 AIX 64bit + +EOF + exit 0 ;; + + -*) + echo "configure: error: $option: invalid option; use --help to show usage" 1>&2 + exit 1 ;; + + *) + if test -n "`echo $option| sed 's/[-a-zA-Z0-9._]//g'`"; then + echo "configure: warning: $option: invalid options" 1>&2 + fi + if test "x$hosttype" != xNONE; then + echo "configure: error: can only configure for one host and one target at a time" 1>&2 + exit 1 + fi + hosttype="$option" ;; + + esac + +done + +# set default hosttype if hosttype==NONE +# -------------------------------------- +if test "x$hosttype" = xNONE; then + printf "\nhosttype should explicitly be given.\n\n" + exit 1 +fi + +# ntqc_top : top directory path of NTQC +# hosttype : hosttype +# scratch : default scratch directory path +# lapack : the file path for LAPACK library +# blas : the file path for BLAS library +# atlas : the file path for ATLAS library +# mpi : mpi prefix path +# libmpi : mpilib name + +echo "checking Looking for the config files for host type:" ${hosttype} + +printf "checking " +ls ./config/${hosttype}.makeconfig.in +printf "checking " +ls ./config/${hosttype}.config.sh.in +if test -e ./config/${hosttype}.makeconfig.in -a -e ./config/${hosttype}.config.sh.in; then +echo "checking Config files have been found for 'makeconfig' and 'config.sh' as above." +else +echo "No config files ..." +exit 1 +fi + +. ./config/${hosttype}.config.sh.in + +if test "x$lapack" = xNONE; then + lapack_comp=YES + lapack=$ntqc_top/lib/${TARGET}/liblapack.a +fi + +if test "x$blas" = xNONE; then + blas_comp=YES + blas=$ntqc_top/lib/${TARGET}/libblas.a +fi + +if test "x$libmpi" = xNONE; then + libmpi="" +fi + +if test "x$mpi" = xNONE; then +if test "x$USE_MPI" = xyes; then + echo + echo "Error: You should add the option --mpi=... (see ./configure --help)" + exit 1 +fi +fi + +if test "x$atlas" = xNONE; then + atlas="" +fi + +echo +echo " Top directory : " $ntqc_top +echo " Host type : " $hosttype +echo " TARGET : " ${TARGET} +echo " Scratch directory : " $scratch +echo " LAPCK file path : " $lapack +echo " BLAS file path : " $blas +echo " ATLAS file path : " $atlas +if test "x$USE_MPI" = xyes; then +echo " MPI prefix : " $mpi +echo " LIBMPI : " $libmpi +fi +echo " Parallel type : " $parallel +echo + +rm -f $CONFIG +touch $CONFIG +echo "s%@TARGET@%${TARGET}%g" >> $CONFIG +echo "s%@NTQC_TOP@%${ntqc_top}%g" >> $CONFIG +echo "s%@HOSTTYPE@%${hosttype}%g" >> $CONFIG +echo "s%@SCRATCH@%${scratch}%g" >> $CONFIG +echo "s%@LAPACK@%${lapack}%g" >> $CONFIG +echo "s%@BLAS@%${blas}%g" >> $CONFIG +echo "s%@ATLAS@%${atlas}%g" >> $CONFIG +echo "s%@MPI@%${mpi}%g" >> $CONFIG +echo "s%@LIBMPI@%${libmpi}%g" >> $CONFIG +echo "s%@PARALLEL@%${parallel}%g" >> $CONFIG + +echo "creating ./config/config.sh" +rm -f ./config/config.sh > /dev/null 2>&1 +touch ./config/config.sh > /dev/null 2>&1 +cat ./config/general.config.sh.in | sed -f .config.sed >> ./config/config.sh +cat ./config/${hosttype}.config.sh.in | sed -f .config.sed >> ./config/config.sh + +echo "creating ./config/makeconfig" +rm -f ./config/makeconfig > /dev/null 2>&1 +touch ./config/makeconfig > /dev/null 2>&1 +cat ./config/general.makeconfig.in | sed -f .config.sed >> ./config/makeconfig +cat ./config/${hosttype}.makeconfig.in | sed -f .config.sed >> ./config/makeconfig + diff --git a/config/general.config.sh.in b/config/general.config.sh.in new file mode 100644 index 0000000..63990a2 --- /dev/null +++ b/config/general.config.sh.in @@ -0,0 +1,8 @@ +# +export NTQC_TOP=@NTQC_TOP@ +export HOSTTYPE=@HOSTTYPE@ +export LAPACK=@LAPACK@ +export BLAS=@BLAS@ +export ATLAS=@ATLAS@ +export SCRATCH=@SCRATCH@ +export PARALLEL=@PARALLEL@ diff --git a/config/general.makeconfig.in b/config/general.makeconfig.in new file mode 100644 index 0000000..3c45b6e --- /dev/null +++ b/config/general.makeconfig.in @@ -0,0 +1,18 @@ +# + NTQC_TOP = @NTQC_TOP@ + LAPACKLIB = @LAPACK@ + BLASLIB = @BLAS@ + ATLASLIB = @ATLAS@ + HOSTTYPE = @HOSTTYPE@ + + BIN = @NTQC_TOP@/bin + LIB = @NTQC_TOP@/lib + INCLUDE = @NTQC_TOP@/include + TESTS = @NTQC_TOP@/tests + SCRATCH = @SCRATCH@ + LOCALBIN = . + LOCALLIB = . + LOCALINC = . + PARALLEL = @PARALLEL@ + + LDFLAGS_NOMAIN = diff --git a/config/linux64_mpif90_omp_gfortran.config.sh.in b/config/linux64_mpif90_omp_gfortran.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpif90_omp_gfortran.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpif90_omp_gfortran.makeconfig.in b/config/linux64_mpif90_omp_gfortran.makeconfig.in new file mode 100644 index 0000000..4d4f115 --- /dev/null +++ b/config/linux64_mpif90_omp_gfortran.makeconfig.in @@ -0,0 +1,52 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -J$(LOCALINC) + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpif77 + F77FLAGS = $(DMACRO) $(INCMOD) -m64 -fdefault-integer-8 -O2 -std=legacy -DNOQUAD + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -m64 -fdefault-integer-8 -std=legacy -DNOQUAD -Wuninitialized -Wall -Wunderflow -fbounds-check + + F90C = mpif90 + F90FLAGS = $(DMACRO) $(INCMOD) -m64 -fdefault-integer-8 -O2 -std=legacy -DNOQUAD + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -m64 -fdefault-integer-8 -std=legacy -Wuninitialized -Wall -Wunderflow -fbounds-check -DNOQUAD + + MODSUFFIX = mod + + CC = gcc + CFLAGS = $(INC) -O3 + + CXX = g++ + CXXFLAGS = $(INC) -O3 + CXXLIB = -lstdc++ + + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = -fopenmp + OMPLDFLAGS = -fopenmp + + LD = mpif90 -fc=gfortran + LDFLAGS = -L$(LIB) $(MPILIB) -fdefault-integer-8 + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpif90_omp_intel_proto.config.sh.in b/config/linux64_mpif90_omp_intel_proto.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpif90_omp_intel_proto.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpif90_omp_intel_proto.makeconfig.in b/config/linux64_mpif90_omp_intel_proto.makeconfig.in new file mode 100644 index 0000000..2d9c9ca --- /dev/null +++ b/config/linux64_mpif90_omp_intel_proto.makeconfig.in @@ -0,0 +1,47 @@ + TARGET = LINUX64 + DMACRO = + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -module $(LOCALINC) + INCMOD = $(INC) $(MOD) + + F77C = mpif77 + F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -warn nousage -heap-arrays + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -warn nousage -heap-arrays + + F90C = mpif90 + F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -warn nousage -heap-arrays + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -warn nousage -heap-arrays + + MODSUFFIX = mod + + CC = icc + CFLAGS = $(INC) -O3 + + CXX = icpc + CXXFLAGS = $(INC) -O3 + CXXLIB = -cxxlib + + MPILIB = + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = -openmp + OMPLDFLAGS = -openmp + + LD = mpif90 + LDFLAGS = -L$(LIB) + LDFLAGS_NOMAIN = -nofor_main + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpif90_omp_intel_ricc.config.sh.in b/config/linux64_mpif90_omp_intel_ricc.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpif90_omp_intel_ricc.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpif90_omp_intel_ricc.makeconfig.in b/config/linux64_mpif90_omp_intel_ricc.makeconfig.in new file mode 100644 index 0000000..3d2eba6 --- /dev/null +++ b/config/linux64_mpif90_omp_intel_ricc.makeconfig.in @@ -0,0 +1,62 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -module $(LOCALINC) + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpif77 +### F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback +### F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback + F77FLAGS = -pc -intel $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F77FLAGSNOOPT = -pc -intel $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + F90C = mpif90 +### F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback +### F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback + F90FLAGS = -pc -intel $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F90FLAGSNOOPT = -pc -intel $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + MODSUFFIX = mod + + CC = gcc + CFLAGS = $(INC) -O3 + + CXX = icc + CXXFLAGS = $(INC) -O3 + CXXLIB = -cxxlib + + MPILIB = + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = -openmp + OMPLDFLAGS = -openmp + + LD = mpif90 + LDFLAGS = -pc -intel -L$(LIB) + LDFLAGS_NOMAIN = -nofor_main + + AR = ar -pc + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpif90_omp_intel_tsubame2.config.sh.in b/config/linux64_mpif90_omp_intel_tsubame2.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpif90_omp_intel_tsubame2.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpif90_omp_intel_tsubame2.makeconfig.in b/config/linux64_mpif90_omp_intel_tsubame2.makeconfig.in new file mode 100644 index 0000000..f3d4ebc --- /dev/null +++ b/config/linux64_mpif90_omp_intel_tsubame2.makeconfig.in @@ -0,0 +1,54 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -module $(LOCALINC) + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpif77 + F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + F90C = mpif90 + F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + MODSUFFIX = mod + + CC = gcc + CFLAGS = $(INC) -O3 + + CXX = icc + CXXFLAGS = $(INC) -O3 + CXXLIB = -cxxlib + + MPILIB = + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = -openmp + OMPLDFLAGS = -openmp + + LD = mpif90 + LDFLAGS = -pc -intel -L$(LIB) + LDFLAGS_NOMAIN = -nofor_main + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpif90_omp_pgi_local.config.sh.in b/config/linux64_mpif90_omp_pgi_local.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpif90_omp_pgi_local.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpif90_omp_pgi_local.makeconfig.in b/config/linux64_mpif90_omp_pgi_local.makeconfig.in new file mode 100644 index 0000000..56cb580 --- /dev/null +++ b/config/linux64_mpif90_omp_pgi_local.makeconfig.in @@ -0,0 +1,57 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -module $(LOCALINC) + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpif77 + F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -Mflushz -m64 -pc 64 -mcmodel=medium -Msmartalloc=huge + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -Mflushz -m64 -pc 64 -mcmodel=medium -Msmartalloc=huge + + F90C = mpif90 + F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -Mflushz -m64 -pc 64 -mcmodel=medium -Msmartalloc=huge + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O0 -Mflushz -m64 -pc 64 -mcmodel=medium -Msmartalloc=huge + + MODSUFFIX = mod + + CC = gcc + CFLAGS = $(INC) -O3 + + CXX = g++ + CXXFLAGS = $(INC) -O3 + CXXLIB = -cxxlib + + MPILIB = + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = + OMPLDFLAGS = +# OMPFLAGS = -mp +# OMPLDFLAGS = -mp + + LD = mpif90 + LDFLAGS = -L$(LIB) -Msmartalloc=huge +# LDFLAGS = -L$(LIB) + LDFLAGS_NOMAIN = -nofor_main + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpifrtpx_omp_k_fx10.config.sh.in b/config/linux64_mpifrtpx_omp_k_fx10.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpifrtpx_omp_k_fx10.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpifrtpx_omp_k_fx10.makeconfig.in b/config/linux64_mpifrtpx_omp_k_fx10.makeconfig.in new file mode 100644 index 0000000..dceaab0 --- /dev/null +++ b/config/linux64_mpifrtpx_omp_k_fx10.makeconfig.in @@ -0,0 +1,60 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) +### MOD = -J$(LOCALINC) + MOD = + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpifrtpx +### F77FLAGS = $(DMACRO) $(INCMOD) -Kfast -Am -fw -X9 -Fixed +### F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -Am -fw -X9 -Fixed + F77FLAGS = $(DMACRO) $(INCMOD) -Kfast -X9 -Fixed + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -X9 -Fixed + + F90C = mpifrtpx +### F90FLAGS = $(DMACRO) $(INCMOD) -Kfast -Am -fw +### F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -Am -fw + F90FLAGS = $(DMACRO) $(INCMOD) -Kfast + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) + + MODSUFFIX = mod + + CC = fccpx + CFLAGS = $(INC) -Kfast + + CXX = FCCpx + CXXFLAGS = $(INC) -Kfast + CXXLIB = + + MPIFLAGS = +# MPIFLAGS = -DMPIINT8 + MPILDFLAGS = -lmpi_f90 -lmpi_f77 + + OMPFLAGS = -Kopenmp + OMPLDFLAGS = -Kopenmp + +# LD = mpifrtpx +# LDFLAGS = -L$(LIB) + LD = mpiFCCpx + LDFLAGS = --linkfortran -L$(LIB) + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/linux64_mpiifort_omp.config.sh.in b/config/linux64_mpiifort_omp.config.sh.in new file mode 100644 index 0000000..88dfefa --- /dev/null +++ b/config/linux64_mpiifort_omp.config.sh.in @@ -0,0 +1,14 @@ +# +export TARGET=LINUX64 +unset USE_MPI + +# if you want to use MPICH, you can set the environmental variables as +# follos (see ./GA/README) +# +# export MPI_USE=yes +# export MPI_INCLUDE=/usr/include +# export MPI_LIB=/usr/lib +# export LIBMPI=-lmpi + +export LARGE_FILES=yes + diff --git a/config/linux64_mpiifort_omp.makeconfig.in b/config/linux64_mpiifort_omp.makeconfig.in new file mode 100644 index 0000000..090691f --- /dev/null +++ b/config/linux64_mpiifort_omp.makeconfig.in @@ -0,0 +1,65 @@ + + TARGET = LINUX64 + + DMACRO = +# DMACRO+=-DSUPPORT_R16 +# DMACRO+=-DHAVE_ERF + + INC = -I$(INCLUDE) -I$(LOCALINC) + MOD = -module $(LOCALINC) + INCMOD = $(INC) $(MOD) + +# FCONVERT = + + F77C = mpiifort +### F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback +### F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback + F77FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F77FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + F90C = mpiifort +### F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 -parallel -par-report2 +### F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O3 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback +### F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -check all -warn all -std -fpe0 -ftrapuv -traceback + F90FLAGS = $(DMACRO) $(INCMOD) -i8 -O2 -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + F90FLAGSNOOPT = $(DMACRO) $(INCMOD) -i8 -O -ftz -auto -assume byterecl -vec-report0 -cm -heap-arrays -w95 + + MODSUFFIX = mod + + CC = icc +### CFLAGS = $(INC) -O2 +### CFLAGS = $(INC) -O2 -heap-arrays -parallel -par-report2 + CFLAGS = $(INC) -O3 -heap-arrays + + CXX = icc +### CXXFLAGS = $(INC) -O2 -parallel -par-report2 + CXXFLAGS = $(INC) -O3 + CXXLIB = -cxxlib + + MPILIB = + MPIFLAGS = -DMPIINT8 + MPILDFLAGS = + + OMPFLAGS = -openmp + OMPLDFLAGS = -openmp + + LD = mpiifort + LDFLAGS = -L$(LIB) $(MPILIB) + LDFLAGS_NOMAIN = -nofor_main + + AR = ar + ARFLAGS = cr + RANLIB = ranlib + + MAKE = make + + SHELL = /bin/sh + MV = /bin/mv -f + RM = /bin/rm -f + CP = /bin/cp -f + MKDIR = /bin/mkdir + LN = /bin/ln + diff --git a/config/readme b/config/readme new file mode 100644 index 0000000..9b75544 --- /dev/null +++ b/config/readme @@ -0,0 +1,28 @@ +# NTChem/RI-MP2 +# Copyright 2012-2014, +# Computational Molecular Science Research Team, +# RIKEN Advanced Institute for Computational Science + +Contact information + Michio Katouda (mkatouda@riken.jp) + +Directory structure +src: source files of NTChem/RI-MP2 +config: machine specific configurations files +tests: some examples of NTChem/RI-MP2 jobs + +How to install NTChem/RI-MP2 +./configure + --scratch=[dir path] set the default scratch directory path + --lapack=[file path] (option) set the file path for LAPACK library + --lapack95=[file path] (option) set the file path for LAPACK95 library + --blas=[file path] (option) set the file path for BLAS library + --atras=[file path] (option) set the file path for ATLAS library + --mpi=[MPI prefix path] if you use MPI, + set the prefix path where MPI is installed. + if you use TCGMSG instead of MPI, this option has no meaning. + --help show the help message + + +make +make install PREFIX=[dir] diff --git a/config_mine b/config_mine new file mode 100755 index 0000000..0cd45d9 --- /dev/null +++ b/config_mine @@ -0,0 +1,15 @@ +# general PC cluster with GNU (gfortran) based mpif90 + ATLAS library +# Set ATLAS_DIR to the ATLAS library directory path + +# ATLAS_DIR=${HOME}/atlas/lib +ATLAS_DIR=/usr/lib64/atlas +LDFLAGS="-Wl,--start-group -latlas -lcblas -lf77blas -llapack -Wl,--end-group" + +./config/configure \ +--lapack= \ +--blas= \ +--atlas="-L${ATLAS_DIR} ${LDFLAGS}" \ +linux64_mpif90_omp_gfortran + +# linux64_mpif90_omp + diff --git a/contributors b/contributors new file mode 100644 index 0000000..3ba8f16 --- /dev/null +++ b/contributors @@ -0,0 +1,3 @@ +NTChem/RI-MP2 + Michio Katouda (RIKEN, AICS) (mkatouda@riken.jp) (Oct.2011-) + Takahito Nakajima (RIKEN, AICS) (nakajima@riken.jp) (Oct.2011-) diff --git a/platforms/config_mine.K b/platforms/config_mine.K new file mode 100755 index 0000000..377d481 --- /dev/null +++ b/platforms/config_mine.K @@ -0,0 +1,6 @@ +# For K computer & FX10 servers - mpifrtpx compiler command and SSL2 library +./config/configure \ +--lapack= \ +--blas= \ +--atlas=-SSL2BLAMP \ +linux64_mpifrtpx_omp_k_fx10 diff --git a/platforms/config_mine.RICC b/platforms/config_mine.RICC new file mode 100755 index 0000000..fa3b877 --- /dev/null +++ b/platforms/config_mine.RICC @@ -0,0 +1,7 @@ +# LINUX64 mpif90(ifort) (For RICC PC cluster) +./config/configure \ +--lapack=-lapack_t \ +--blas=-blas_t \ +--atlas= \ +linux64_mpif90_omp_intel_ricc + diff --git a/platforms/config_mine.Tsubame2 b/platforms/config_mine.Tsubame2 new file mode 100755 index 0000000..372cfd2 --- /dev/null +++ b/platforms/config_mine.Tsubame2 @@ -0,0 +1,12 @@ +# LINUX64 mpif90(ifort) (For Tsubame2) +./config/configure \ +--lapack= \ +--blas= \ +--atlas=-mkl \ +linux64_mpif90_omp_intel_tsubame2 + +# export MKLPATH=/usr/apps/isv/intel/2013.0.079/mkl/lib/intel64/ +# export MKLPATH=/usr/apps/isv/intel/xe2013.1.039/mkl/lib/intel64/ +# export MKLPATH=/usr/apps/isv/intel/xe2013.1.046/mkl/lib/intel64/ +# --atlas="-R$MKLPATH -L$MKLPATH -lmkl_intel_lp64 -lmkl_pgi_thread -lmkl_core" + diff --git a/platforms/config_mine.c0 b/platforms/config_mine.c0 new file mode 100755 index 0000000..61ef237 --- /dev/null +++ b/platforms/config_mine.c0 @@ -0,0 +1,7 @@ +# LINUX64 mpiifort(ifort) (For AICS common cluster) +./config/configure \ +--lapack= \ +--blas= \ +--atlas=-mkl \ +linux64_mpiifort_omp + diff --git a/platforms/config_mine.gfortran b/platforms/config_mine.gfortran new file mode 100755 index 0000000..0cd45d9 --- /dev/null +++ b/platforms/config_mine.gfortran @@ -0,0 +1,15 @@ +# general PC cluster with GNU (gfortran) based mpif90 + ATLAS library +# Set ATLAS_DIR to the ATLAS library directory path + +# ATLAS_DIR=${HOME}/atlas/lib +ATLAS_DIR=/usr/lib64/atlas +LDFLAGS="-Wl,--start-group -latlas -lcblas -lf77blas -llapack -Wl,--end-group" + +./config/configure \ +--lapack= \ +--blas= \ +--atlas="-L${ATLAS_DIR} ${LDFLAGS}" \ +linux64_mpif90_omp_gfortran + +# linux64_mpif90_omp + diff --git a/platforms/config_mine.intel b/platforms/config_mine.intel new file mode 100755 index 0000000..9d84cf7 --- /dev/null +++ b/platforms/config_mine.intel @@ -0,0 +1,7 @@ +# Intel compiler (ifort based mpif90), Intel MPI and MKL library +./config/configure \ +--lapack= \ +--blas= \ +--atlas=-mkl \ +linux64_mpif90_omp_intel_proto + diff --git a/platforms/config_mine.pgi b/platforms/config_mine.pgi new file mode 100755 index 0000000..cc85871 --- /dev/null +++ b/platforms/config_mine.pgi @@ -0,0 +1,7 @@ +# PGI compiler based mpif90, ACML library +./config/configure \ +--lapack="-L${PGI_DIR}/lib -lacml_mp -lacml" \ +--blas= \ +--atlas= \ +linux64_mpif90_omp_pgi_openmpi + diff --git a/src/GNUmakefile b/src/GNUmakefile new file mode 100644 index 0000000..ecee8de --- /dev/null +++ b/src/GNUmakefile @@ -0,0 +1,36 @@ +# +# ____ Module Makefile ____ +# +include ../config/makeconfig + +all : mod lib exe +# -------------- -------------- -------------- -------------- -------------- +mod : eparallel_mod +# -------------- -------------- -------------- -------------- -------------- +lib : eutil_lib +# -------------- -------------- -------------- -------------- -------------- +exe : emp2 +# -------------- -------------- -------------- -------------- -------------- +clean : clmod cllib clexe +# -------------- -------------- -------------- -------------- -------------- +clmod : cparallel_mod +# -------------- -------------- -------------- -------------- -------------- +cllib : cutil_lib +# -------------- -------------- -------------- -------------- -------------- +clexe : cmp2 +# -------------- -------------- -------------- -------------- -------------- + +eparallel_mod : + cd parallel_mod; $(MAKE); cd .. +cparallel_mod : + cd parallel_mod; $(MAKE) clean; cd .. + +eutil_lib : + cd util_lib; $(MAKE); cd .. +cutil_lib : + cd util_lib; $(MAKE) clean; cd .. + +emp2 : + cd mp2; $(MAKE); cd .. +cmp2 : + cd mp2; $(MAKE) clean; cd .. diff --git a/src/mp2/GNUmakefile b/src/mp2/GNUmakefile new file mode 100644 index 0000000..0e51c5e --- /dev/null +++ b/src/mp2/GNUmakefile @@ -0,0 +1,155 @@ +# Makefile for mp2 +# 18 Dec 2011 Written by Michio Katouda +# 31 Oct 2014 Modified by Michio Katouda +# +include ../../config/makeconfig + +# this is to stop m2c command is called +%.o: %.mod + +# Flag for CUDA build +#NVCC=nvcc +#NVFLAGS=-arch=sm_35 +ifeq ($(NVCC),nvcc) +#NVLIB=-L/usr/local/cuda-5.0/lib64 -lcudart -lcublas +#NVLIB=-L/usr/local/cuda-6.0/lib64 -lcudart -lcublas +NVLIB=-L/usr/apps.sp3/cuda/6.0/lib64 -lcudart -lcublas +#F90EXT=-DUSE_MERGE -DUSE_GPU +F90EXT=-DUSE_MERGE -DUSE_GPU -DDEBUG +else +F90EXT=-DDEBUG +#F90EXT=-DUSE_MERGE +#F90EXT=-DUSE_MERGE -DDEBUG +endif + +# Name of executable +program = rimp2.exe + +modules = \ +mp2_module.o \ +mp2_basis_module.o \ +mp2_constant_module.o \ +mp2_parameter_module.o \ +rimp2_module.o \ +rimp2_basis_module.o \ +rimp2_parameter_module.o \ +int2_module.o \ +int2_array_module.o \ +int2_ecoef_module.o \ +int2_gamma_module.o \ +int2_int2e_module.o \ +riint2_module.o + +objects_common = \ +mp2_allocate.o \ +mp2_basis_allocate.o \ +mp2_basis_deallocate.o \ +mp2_deallocate.o \ +mp2_facdens.o \ +mp2_indbasis.o \ +mp2_int2_pscreen_allocate.o \ +mp2_ioff.o \ +mp2_mdint2_eri_pscreen_car.o \ +mp2_mdint2_eri_pscreen_sph.o \ +mp2_normbasis.o \ +mp2_sphcoef.o \ +rimp2_basis_allocate.o \ +rimp2_basis_deallocate.o \ +rimp2_deallocate.o \ +rimp2_indbasis.o \ +rimp2_normbasis.o \ +rimp2_riint2_mdint2_eri2c_car.o \ +rimp2_riint2_mdint2_eri2c_sph.o \ +rimp2_riint2_mdint2_eri3c_car.o \ +rimp2_riint2_mdint2_eri3c_sph.o \ +rimp2_mdint2_eri_pscreen_car.o \ +rimp2_mdint2_eri_pscreen_sph.o \ +rimp2_riint2_pscreen_allocate.o \ +int2_allocate.o \ +int2_array_allocate.o \ +int2_basis_allocate.o \ +int2_ecoef_allocate.o \ +int2_gamma_allocate.o \ +int2_int2e_allocate.o \ +int2_deallocate.o \ +int2_array_deallocate.o \ +int2_basis_deallocate.o \ +int2_ecoef_deallocate.o \ +int2_gamma_deallocate.o \ +int2_int2e_deallocate.o \ +int2_incfun.o \ +int2_ccont.o \ +int2_ffunc.o \ +int2_normbasis.o \ +mdint2_cartosph.o \ +mdint2_ecoef1.o \ +mdint2_ecoef2.o \ +mdint2_r0tuv.o \ +riint2_mdint2_ccont.o + +objects_mpiomp= \ +mp2_main_mpiomp.o \ +mp2_read_input_mpi.o \ +mp2_maxparam_mpi.o \ +mp2_read_scfinfo_mpi.o \ +mp2_read_geom_mpi.o \ +mp2_read_basis_mpi.o \ +mp2_mdint2_pscreen_mpiomp.o \ +rimp2_driver_semidirect_mpiomp.o \ +rimp2_maxparam_mpi.o \ +rimp2_read_basis_mpi.o \ +rimp2_riint2_read_input_mpi.o \ +rimp2_get_batchinfo_mpi.o \ +rimp2_inv2c_mpi.o \ +rimp2_int2_initial_mpiomp.o \ +rimp2_riint2_final_mpiomp.o \ +rimp2_tran3c1_semidirect_v_mpiomp.o \ +rimp2_tran3c2_semidirect_v_mpiomp.o \ +rimp2_rmp2energy_semidirect_v_mpiomp.o \ +rimp2_riint2_mdint2_int2c_mpiomp.o \ +rimp2_riint2_mdint2_pscreen_mpiomp.o + +objects_mpiomp2= \ +rimp2_driver_incore_mpiomp.o \ +rimp2_tran3c1_incore_v_mpiomp.o \ +rimp2_tran3c2_incore_v_mpiomp.o \ +rimp2_rmp2energy_incore_v_mpiomp.o + +objects_gpu= \ +cublas-fortran.o + +ifeq ($(NVCC),nvcc) +objects = $(objects_common) $(objects_mpiomp) $(objects_mpiomp2) $(objects_gpu) +else +objects = $(objects_common) $(objects_mpiomp) $(objects_mpiomp2) +endif + +all :program mvbin + +program : $(modules) $(objects) + $(LD) $(LDFLAGS) $(modules) $(objects) \ + ../util_lib/libutil.a \ + ../parallel_mod/*.o \ + $(OMPLDFLAGS) $(MPILDFLAGS) $(NVLIB) \ + $(LAPACKLIB) $(BLASLIB) $(ATLASLIB) \ + -o $(program) + +mvbin : + $(MV) $(program) $(BIN)/. + +clean : + $(RM) *.o *.mod $(BIN)/$(program) + +veryclean : clean + +.SUFFIXES:.f90 +.f90.o: + $(F90C) $(F90FLAGS) $(F90EXT) $(OMPFLAGS) $(MPIFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.F90 +.F90.o: + $(F90C) $(F90FLAGS) $(F90EXT) $(OMPFLAGS) $(MPIFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.cu +.cu.o: + $(NVCC) $(NVFLAGS) -c $< diff --git a/src/mp2/GNUmakefile.asis b/src/mp2/GNUmakefile.asis new file mode 100644 index 0000000..ac74259 --- /dev/null +++ b/src/mp2/GNUmakefile.asis @@ -0,0 +1,155 @@ +# Makefile for mp2 +# 18 Dec 2011 Written by Michio Katouda +# 31 Oct 2014 Modified by Michio Katouda +# +include ../../config/makeconfig + +# this is to stop m2c command is called +%.o: %.mod + +# Flag for CUDA build +#NVCC=nvcc +#NVFLAGS=-arch=sm_35 +ifeq ($(NVCC),nvcc) +#NVLIB=-L/usr/local/cuda-5.0/lib64 -lcudart -lcublas +#NVLIB=-L/usr/local/cuda-6.0/lib64 -lcudart -lcublas +NVLIB=-L/usr/apps.sp3/cuda/6.0/lib64 -lcudart -lcublas +#F90EXT=-DUSE_MERGE -DUSE_GPU +F90EXT=-DUSE_MERGE -DUSE_GPU -DDEBUG +else +#F90EXT=-DDEBUG +#F90EXT=-DUSE_MERGE +F90EXT=-DUSE_MERGE -DDEBUG +endif + +# Name of executable +program = rimp2.exe + +modules = \ +mp2_module.o \ +mp2_basis_module.o \ +mp2_constant_module.o \ +mp2_parameter_module.o \ +rimp2_module.o \ +rimp2_basis_module.o \ +rimp2_parameter_module.o \ +int2_module.o \ +int2_array_module.o \ +int2_ecoef_module.o \ +int2_gamma_module.o \ +int2_int2e_module.o \ +riint2_module.o + +objects_common = \ +mp2_allocate.o \ +mp2_basis_allocate.o \ +mp2_basis_deallocate.o \ +mp2_deallocate.o \ +mp2_facdens.o \ +mp2_indbasis.o \ +mp2_int2_pscreen_allocate.o \ +mp2_ioff.o \ +mp2_mdint2_eri_pscreen_car.o \ +mp2_mdint2_eri_pscreen_sph.o \ +mp2_normbasis.o \ +mp2_sphcoef.o \ +rimp2_basis_allocate.o \ +rimp2_basis_deallocate.o \ +rimp2_deallocate.o \ +rimp2_indbasis.o \ +rimp2_normbasis.o \ +rimp2_riint2_mdint2_eri2c_car.o \ +rimp2_riint2_mdint2_eri2c_sph.o \ +rimp2_riint2_mdint2_eri3c_car.o \ +rimp2_riint2_mdint2_eri3c_sph.o \ +rimp2_mdint2_eri_pscreen_car.o \ +rimp2_mdint2_eri_pscreen_sph.o \ +rimp2_riint2_pscreen_allocate.o \ +int2_allocate.o \ +int2_array_allocate.o \ +int2_basis_allocate.o \ +int2_ecoef_allocate.o \ +int2_gamma_allocate.o \ +int2_int2e_allocate.o \ +int2_deallocate.o \ +int2_array_deallocate.o \ +int2_basis_deallocate.o \ +int2_ecoef_deallocate.o \ +int2_gamma_deallocate.o \ +int2_int2e_deallocate.o \ +int2_incfun.o \ +int2_ccont.o \ +int2_ffunc.o \ +int2_normbasis.o \ +mdint2_cartosph.o \ +mdint2_ecoef1.o \ +mdint2_ecoef2.o \ +mdint2_r0tuv.o \ +riint2_mdint2_ccont.o + +objects_mpiomp= \ +mp2_main_mpiomp.o \ +mp2_read_input_mpi.o \ +mp2_maxparam_mpi.o \ +mp2_read_scfinfo_mpi.o \ +mp2_read_geom_mpi.o \ +mp2_read_basis_mpi.o \ +mp2_mdint2_pscreen_mpiomp.o \ +rimp2_driver_semidirect_mpiomp.o \ +rimp2_maxparam_mpi.o \ +rimp2_read_basis_mpi.o \ +rimp2_riint2_read_input_mpi.o \ +rimp2_get_batchinfo_mpi.o \ +rimp2_inv2c_mpi.o \ +rimp2_int2_initial_mpiomp.o \ +rimp2_riint2_final_mpiomp.o \ +rimp2_tran3c1_semidirect_v_mpiomp.o \ +rimp2_tran3c2_semidirect_v_mpiomp.o \ +rimp2_rmp2energy_semidirect_v_mpiomp.o \ +rimp2_riint2_mdint2_int2c_mpiomp.o \ +rimp2_riint2_mdint2_pscreen_mpiomp.o + +objects_mpiomp2= \ +rimp2_driver_incore_mpiomp.o \ +rimp2_tran3c1_incore_v_mpiomp.o \ +rimp2_tran3c2_incore_v_mpiomp.o \ +rimp2_rmp2energy_incore_v_mpiomp.o + +objects_gpu= \ +cublas-fortran.o + +ifeq ($(NVCC),nvcc) +objects = $(objects_common) $(objects_mpiomp) $(objects_mpiomp2) $(objects_gpu) +else +objects = $(objects_common) $(objects_mpiomp) $(objects_mpiomp2) +endif + +all :program mvbin + +program : $(modules) $(objects) + $(LD) $(LDFLAGS) $(modules) $(objects) \ + ../util_lib/libutil.a \ + ../parallel_mod/*.o \ + $(OMPLDFLAGS) $(MPILDFLAGS) $(NVLIB) \ + $(LAPACKLIB) $(BLASLIB) $(ATLASLIB) \ + -o $(program) + +mvbin : + $(MV) $(program) $(BIN)/. + +clean : + $(RM) *.o *.mod $(BIN)/$(program) + +veryclean : clean + +.SUFFIXES:.f90 +.f90.o: + $(F90C) $(F90FLAGS) $(F90EXT) $(OMPFLAGS) $(MPIFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.F90 +.F90.o: + $(F90C) $(F90FLAGS) $(F90EXT) $(OMPFLAGS) $(MPIFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.cu +.cu.o: + $(NVCC) $(NVFLAGS) -c $< diff --git a/src/mp2/cublas-fortran.cu b/src/mp2/cublas-fortran.cu new file mode 100644 index 0000000..bba8412 --- /dev/null +++ b/src/mp2/cublas-fortran.cu @@ -0,0 +1,227 @@ +#include +#include +#include +#include + +#define ERR_EQ(X,Y) do { if ((X) == (Y)) { \ + fprintf(stderr,"Error in %s at %s:%d\n",__func__,__FILE__,__LINE__); \ + exit(-1);}} while(0) + +#define ERR_NE(X,Y) do { if ((X) != (Y)) { \ + fprintf(stderr,"Error in %s at %s:%d\n",__func__,__FILE__,__LINE__); \ + exit(-1);}} while(0) + +#define CUDA_CALL(X) ERR_NE(X,cudaSuccess) +#define CUBLAS_CALL(X) ERR_NE(X,CUBLAS_STATUS_SUCCESS) + +// #define DPRINT(X, ...) fprintf( stderr, "[%s] " X, __func__, __VA_ARGS__ ) +#define DPRINT(X, ...) + +/* + * + */ +#define MAX_STREAM 8 +#define MAX_EVENT (MAX_STREAM*2) + +static cublasHandle_t handle; +static cudaStream_t stream[MAX_STREAM+1]; +static cudaEvent_t event [MAX_EVENT+1]; +static cudaEvent_t event2[MAX_EVENT+1]; + +static int init_flag = 0; + +extern "C" +void cublas_init_() +{ + if ( init_flag ) return; + + CUBLAS_CALL( cublasCreate( &handle ) ); + for ( int i = 0; i <= MAX_STREAM; i++ ) { + CUDA_CALL( cudaStreamCreate( &stream[i] ) ); + } + for ( int i = 0; i <= MAX_EVENT; i++ ) { + CUDA_CALL( cudaEventCreate( &event[i] ) ); + CUDA_CALL( cudaEventCreate( &event2[i] ) ); + } + + init_flag = 1; +} + +extern "C" +void cublas_fin_() +{ + if ( ! init_flag ) return; + + for ( int i = 0; i <= MAX_EVENT; i++ ) { + CUDA_CALL( cudaEventDestroy( event[i] ) ); + CUDA_CALL( cudaEventDestroy( event2[i] ) ); + } + for ( int i = 0; i <= MAX_STREAM; i++ ) { + CUDA_CALL( cudaStreamDestroy( stream[i] ) ); + } + CUBLAS_CALL( cublasDestroy( handle ) ); + + init_flag = 0; +} + +extern "C" +void cublas_alloc_( void **devptr, const int *i, const int *j ) +{ + size_t size = sizeof(double) * i[0] * j[0]; + DPRINT( "size:%ld (%ld x %ld x %ld)\n", size, sizeof(double), i[0], j[0] ); + void *buf; + CUDA_CALL( cudaMalloc( &buf, size ) ); + *devptr = buf; + DPRINT( "devptr:%p, size:%ld (%ld x %ld x %ld)\n", *devptr, size, sizeof(double), i[0], j[0] ); +} + +extern "C" +void cublas_free_( void **devptr ) +{ + DPRINT( "devptr:%p\n", *devptr ); + void *buf; + buf = *devptr; + CUDA_CALL( cudaFree( buf ) ); +} + +extern "C" +void cublas_set_matrix_( const int *i, const int *j, const void *A, const int *lda, + void **devptr_B, const int *ldb ) +{ + DPRINT( "A:%p, devptr_B:%p\n", A, *devptr_B ); + double *dev_B; + dev_B = (double*) *devptr_B; + CUBLAS_CALL( cublasSetMatrix( *i, *j, sizeof(double), A, *lda, dev_B, *ldb ) ); +} + +extern "C" +void cublas_set_matrix_async_( const int *i, const int *j, const void *A, const int *lda, + void **devptr_B, const int *ldb, const int *id_st ) +{ + DPRINT( "A:%p, devptr_B:%p, st:%d\n", A, *devptr_B, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + double *dev_B; + dev_B = (double*) *devptr_B; + CUBLAS_CALL( cublasSetMatrixAsync( *i, *j, sizeof(double), A, *lda, dev_B, *ldb, stream[*id_st] ) ); +} + +extern "C" +void cublas_get_matrix_( const int *i, const int *j, const void **devptr_A, const int *lda, + void *B, const int *ldb ) +{ + DPRINT( "devptr_A:%p, B:%p\n", *devptr_A, B ); + double *dev_A; + dev_A = (double*) *devptr_A; + CUBLAS_CALL( cublasGetMatrix( *i, *j, sizeof(double), dev_A, *lda, B, *ldb ) ); +} + +extern "C" +void cublas_get_matrix_async_( const int *i, const int *j, const void **devptr_A, const int *lda, + void *B, const int *ldb, const int *id_st ) +{ + DPRINT( "devptr_A:%p, B:%p, st:%d\n", *devptr_A, B, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + double *dev_A; + dev_A = (double*) *devptr_A; + CUBLAS_CALL( cublasGetMatrixAsync( *i, *j, sizeof(double), dev_A, *lda, B, *ldb, stream[*id_st] ) ); +} + +extern "C" +void cublas_dgemm_( const char *ta, const char *tb, + const int *m, const int *n, const int *k, + const double *alpha, + const void **devptr_A, const int *lda, + const void **devptr_B, const int *ldb, + const double *beta, + void **devptr_C, const int *ldc ) +{ + DPRINT( "m:%d, n:%d, k:%d\n", *m, *n, *k ); + cublasOperation_t transa = CUBLAS_OP_N; + cublasOperation_t transb = CUBLAS_OP_N; + if ( toupper(ta[0]) == 'T' ) transa = CUBLAS_OP_T; + if ( toupper(tb[0]) == 'T' ) transb = CUBLAS_OP_T; + const double *dev_A; + const double *dev_B; + double *dev_C; + dev_A = (double*) *devptr_A; + dev_B = (double*) *devptr_B; + dev_C = (double*) *devptr_C; + CUBLAS_CALL ( cublasDgemm( handle, transa, transb, *m, *n, *k, alpha, + dev_A, *lda, + dev_B, *ldb, beta, + dev_C, *ldc ) ); +} + +extern "C" +void cublas_dgemm_async_( const char *ta, const char *tb, + const int *m, const int *n, const int *k, + const double *alpha, + const void **devptr_A, const int *lda, + const void **devptr_B, const int *ldb, + const double *beta, + void **devptr_C, const int *ldc, + const int *id_st ) +{ + DPRINT( "m:%d, n:%d, k:%d, st:%d\n", *m, *n, *k, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + cublasOperation_t transa = CUBLAS_OP_N; + cublasOperation_t transb = CUBLAS_OP_N; + if ( toupper(ta[0]) == 'T' ) transa = CUBLAS_OP_T; + if ( toupper(tb[0]) == 'T' ) transb = CUBLAS_OP_T; + const double *dev_A; + const double *dev_B; + double *dev_C; + dev_A = (double*) *devptr_A; + dev_B = (double*) *devptr_B; + dev_C = (double*) *devptr_C; + CUBLAS_CALL ( cublasSetStream( handle, stream[*id_st] ) ); + CUBLAS_CALL ( cublasDgemm( handle, transa, transb, *m, *n, *k, alpha, + dev_A, *lda, + dev_B, *ldb, beta, + dev_C, *ldc ) ); + CUBLAS_CALL ( cublasSetStream( handle, NULL ) ); +} + +extern "C" +void cublas_st_sync_( const int *id_st ) +{ + DPRINT( "st:%d\n", *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + CUDA_CALL( cudaStreamSynchronize( stream[*id_st] ) ); +} + +extern "C" +void cublas_ev_rec_( const int *id_ev, const int *id_st ) +{ + DPRINT( "ev:%d, st:%d\n", *id_ev, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + assert( *id_ev >= 0 && *id_ev <= MAX_EVENT ); + CUDA_CALL( cudaEventRecord( event[*id_ev], stream[*id_st] ) ); +} + +extern "C" +void cublas_ev_wait_( const int *id_ev, const int *id_st ) +{ + DPRINT( "ev:%d, st:%d\n", *id_ev, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + assert( *id_ev >= 0 && *id_ev <= MAX_EVENT ); + CUDA_CALL( cudaStreamWaitEvent( stream[*id_st], event[*id_ev], 0 ) ); +} + +extern "C" +void cublas_ev2_rec_( const int *id_ev, const int *id_st ) +{ + DPRINT( "ev:%d, st:%d\n", *id_ev, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + assert( *id_ev >= 0 && *id_ev <= MAX_EVENT ); + CUDA_CALL( cudaEventRecord( event2[*id_ev], stream[*id_st] ) ); +} + +extern "C" +void cublas_ev2_wait_( const int *id_ev, const int *id_st ) +{ + DPRINT( "ev:%d, st:%d\n", *id_ev, *id_st ); + assert( *id_st >= 0 && *id_st <= MAX_STREAM ); + assert( *id_ev >= 0 && *id_ev <= MAX_EVENT ); + CUDA_CALL( cudaStreamWaitEvent( stream[*id_st], event2[*id_ev], 0 ) ); +} diff --git a/src/mp2/int2_allocate.f90 b/src/mp2/int2_allocate.f90 new file mode 100644 index 0000000..440223d --- /dev/null +++ b/src/mp2/int2_allocate.f90 @@ -0,0 +1,41 @@ + SUBROUTINE Int2_Allocate +! + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxSgmt, MaxSgm2 + USE Int2_Module, ONLY : PreFactAB, PreFactCD, CCoefAB, CCoefCD, CContAB, CContCD, PX, PY, PZ, & + & PAX, PAY, PAZ, PBX, PBY, PBZ, QX, QY, QZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ +! + IMPLICIT NONE +! + ALLOCATE(PreFactAB(MaxSgm2)) + ALLOCATE(PreFactCD(MaxSgm2)) + ALLOCATE(CCoefAB(MaxSgm2)) + ALLOCATE(CCoefCD(MaxSgm2)) + ALLOCATE(CContAB(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl)) + ALLOCATE(CContCD(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl)) + ALLOCATE(PX(MaxSgm2)) + ALLOCATE(PY(MaxSgm2)) + ALLOCATE(PZ(MaxSgm2)) + ALLOCATE(PAX(MaxSgm2)) + ALLOCATE(PAY(MaxSgm2)) + ALLOCATE(PAZ(MaxSgm2)) + ALLOCATE(PBX(MaxSgm2)) + ALLOCATE(PBY(MaxSgm2)) + ALLOCATE(PBZ(MaxSgm2)) + ALLOCATE(QX(MaxSgm2)) + ALLOCATE(QY(MaxSgm2)) + ALLOCATE(QZ(MaxSgm2)) + ALLOCATE(QCX(MaxSgm2)) + ALLOCATE(QCY(MaxSgm2)) + ALLOCATE(QCZ(MaxSgm2)) + ALLOCATE(QDX(MaxSgm2)) + ALLOCATE(QDY(MaxSgm2)) + ALLOCATE(QDZ(MaxSgm2)) + ALLOCATE(ExpntA(MaxSgmt)) + ALLOCATE(ExpntB(MaxSgmt)) + ALLOCATE(ExpntC(MaxSgmt)) + ALLOCATE(ExpntD(MaxSgmt)) + ALLOCATE(ExpntP(MaxSgm2)) + ALLOCATE(ExpntQ(MaxSgm2)) +! + END SUBROUTINE diff --git a/src/mp2/int2_array_allocate.f90 b/src/mp2/int2_array_allocate.f90 new file mode 100644 index 0000000..206e049 --- /dev/null +++ b/src/mp2/int2_array_allocate.f90 @@ -0,0 +1,20 @@ + SUBROUTINE Int2_Array_Allocate +! + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxSgm2, MaxLtuv + USE Int2_Array_Module, ONLY : ERI_Array, ERI_Array_Temp, IJKLG, JInt +! + IMPLICIT NONE +! +! o ERI array (Cartesian, Spherical and work space) +! + ALLOCATE(ERI_Array(1:((MaxAngl+1)*(MaxAngl+2)/2)**4)) + ALLOCATE(ERI_Array_Temp(1:((MaxAngl+1)*(MaxAngl+2)/2)**2*(MaxAngl+MaxAngl+1)**2)) +! +! o Cartesian ERI index array +! + ALLOCATE(IJKLG(1:(MaxAngl+1)*(MaxAngl+2)/2,1:(MaxAngl+1)*(MaxAngl+2)/2, & + & 1:(MaxAngl+1)*(MaxAngl+2)/2,1:(MaxAngl+1)*(MaxAngl+2)/2)) +! + ALLOCATE(JInt(MaxSgm2,0:MaxLtuv)) ! test +! + END SUBROUTINE diff --git a/src/mp2/int2_array_deallocate.f90 b/src/mp2/int2_array_deallocate.f90 new file mode 100644 index 0000000..7b78d8f --- /dev/null +++ b/src/mp2/int2_array_deallocate.f90 @@ -0,0 +1,13 @@ + SUBROUTINE Int2_Array_Deallocate +! + USE Int2_Array_Module, ONLY : ERI_Array, ERI_Array_Temp, IJKLG, JInt +! + IMPLICIT NONE +! + DEALLOCATE(ERI_Array) + DEALLOCATE(ERI_Array_Temp) + DEALLOCATE(IJKLG) + + DEALLOCATE(JInt) ! test +! + END SUBROUTINE diff --git a/src/mp2/int2_array_module.f90 b/src/mp2/int2_array_module.f90 new file mode 100644 index 0000000..f688984 --- /dev/null +++ b/src/mp2/int2_array_module.f90 @@ -0,0 +1,12 @@ + MODULE Int2_Array_Module +! +! o Array of Cartesian ERI index +! + REAL(8), ALLOCATABLE ::ERI_Array(:) + REAL(8), ALLOCATABLE ::ERI_Array_Temp(:) + INTEGER, ALLOCATABLE :: IJKLG(:,:,:,:) + + REAL(8), ALLOCATABLE :: JInt(:,:) ! test +! +!$OMP THREADPRIVATE(ERI_Array, ERI_Array_Temp, IJKLG, JInt) + END MODULE diff --git a/src/mp2/int2_basis_allocate.f90 b/src/mp2/int2_basis_allocate.f90 new file mode 100644 index 0000000..b4b844d --- /dev/null +++ b/src/mp2/int2_basis_allocate.f90 @@ -0,0 +1,19 @@ + SUBROUTINE Int2_Basis_Allocate +! + USE MP2_Basis_Module, ONLY : Expnt_HRR, CCoef_HRR, KStart_HRR, KAtom_HRR, KType_HRR, KontG_HRR, & + & KLoc_HRR_Car, KLoc_HRR_Sph, MapShel + USE MP2_Parameter_Module, ONLY : MaxPrim, MaxShel +! + IMPLICIT NONE +! + ALLOCATE(Expnt_HRR(MaxPrim)) + ALLOCATE(CCoef_HRR(MaxPrim)) + ALLOCATE(KStart_HRR(MaxShel)) + ALLOCATE(KAtom_HRR(MaxShel)) + ALLOCATE(KType_HRR(MaxShel)) + ALLOCATE(KontG_HRR(MaxShel)) + ALLOCATE(KLoc_HRR_Car(MaxShel)) + ALLOCATE(KLoc_HRR_Sph(MaxShel)) + ALLOCATE(MapShel(MaxShel)) +! + END SUBROUTINE diff --git a/src/mp2/int2_basis_deallocate.f90 b/src/mp2/int2_basis_deallocate.f90 new file mode 100644 index 0000000..282cbfb --- /dev/null +++ b/src/mp2/int2_basis_deallocate.f90 @@ -0,0 +1,18 @@ + SUBROUTINE Int2_Basis_Deallocate +! + USE MP2_Basis_Module, ONLY : Expnt_HRR, CCoef_HRR, KStart_HRR, KAtom_HRR, KType_HRR, KontG_HRR, & + & KLoc_HRR_Car, KLoc_HRR_Sph, MapShel +! + IMPLICIT NONE +! + DEALLOCATE(Expnt_HRR) + DEALLOCATE(CCoef_HRR) + DEALLOCATE(KStart_HRR) + DEALLOCATE(KAtom_HRR) + DEALLOCATE(KType_HRR) + DEALLOCATE(KontG_HRR) + DEALLOCATE(KLoc_HRR_Car) + DEALLOCATE(KLoc_HRR_Sph) + DEALLOCATE(MapShel) +! + END SUBROUTINE diff --git a/src/mp2/int2_ccont.f90 b/src/mp2/int2_ccont.f90 new file mode 100644 index 0000000..dc68a68 --- /dev/null +++ b/src/mp2/int2_ccont.f90 @@ -0,0 +1,35 @@ + SUBROUTINE Int2_CCont(CCont, CCont12, ISh, JSh, IAngl, JAngl, NPrim) +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, FacDen + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxSgm2 +! + IMPLICIT NONE +! + INTEGER :: ISh, JSh, IAngl, JAngl, NPrim + REAL(8) :: CCont(MaxSgm2) + REAL(8) :: CCont12(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl) +! + LOGICAL :: IEqJ + INTEGER :: IJ, IL1, IL2, IL2Temp, It1, Iu1, Iv1, It2, Iu2, Iv2 + REAL(8) :: FacDen12 +! + IEqJ = (ISh == JSh) +! + DO IL1 = LtuvMin_Car(IAngl), LtuvMax_Car(IAngl) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + IL2Temp = LtuvMax_Car(JAngl) + IF (IEqJ) IL2Temp = IL1 + DO IL2 = LtuvMin_Car(JAngl), IL2Temp + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + FacDen12 = FacDen(It1,Iu1,Iv1) * FacDen(It2,Iu2,Iv2) + DO IJ = 1, NPrim + CCont12(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) = CCont(IJ) * FacDen12 + END DO + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/int2_deallocate.f90 b/src/mp2/int2_deallocate.f90 new file mode 100644 index 0000000..5ac3b6f --- /dev/null +++ b/src/mp2/int2_deallocate.f90 @@ -0,0 +1,40 @@ + SUBROUTINE Int2_Deallocate +! + USE Int2_Module, ONLY : PreFactAB, PreFactCD, CCoefAB, CCoefCD, CContAB, CContCD, PX, PY, PZ, & + & PAX, PAY, PAZ, PBX, PBY, PBZ, QX, QY, QZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ +! + IMPLICIT NONE +! + DEALLOCATE(PreFactAB) + DEALLOCATE(PreFactCD) + DEALLOCATE(CCoefAB) + DEALLOCATE(CCoefCD) + DEALLOCATE(CContAB) + DEALLOCATE(CContCD) + DEALLOCATE(PX) + DEALLOCATE(PY) + DEALLOCATE(PZ) + DEALLOCATE(PAX) + DEALLOCATE(PAY) + DEALLOCATE(PAZ) + DEALLOCATE(PBX) + DEALLOCATE(PBY) + DEALLOCATE(PBZ) + DEALLOCATE(QX) + DEALLOCATE(QY) + DEALLOCATE(QZ) + DEALLOCATE(QCX) + DEALLOCATE(QCY) + DEALLOCATE(QCZ) + DEALLOCATE(QDX) + DEALLOCATE(QDY) + DEALLOCATE(QDZ) + DEALLOCATE(ExpntA) + DEALLOCATE(ExpntB) + DEALLOCATE(ExpntC) + DEALLOCATE(ExpntD) + DEALLOCATE(ExpntP) + DEALLOCATE(ExpntQ) +! + END SUBROUTINE diff --git a/src/mp2/int2_ecoef_allocate.f90 b/src/mp2/int2_ecoef_allocate.f90 new file mode 100644 index 0000000..5ef0f76 --- /dev/null +++ b/src/mp2/int2_ecoef_allocate.f90 @@ -0,0 +1,29 @@ + SUBROUTINE Int2_ECoef_Allocate +! + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxAng2, MaxSgm2 + USE Int2_Module, ONLY : DoMD2 + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf, & + & ECoefXAB_MD2, ECoefYAB_MD2, ECoefZAB_MD2, ECoefXCD_MD2, ECoefYCD_MD2, ECoefZCD_MD2 +! + IMPLICIT NONE +! +! o E-coefficients +! + ALLOCATE(ECoefXAB(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ECoefYAB(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ECoefZAB(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ECoefXCD(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ECoefYCD(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ECoefZCD(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2)) + ALLOCATE(ExpPHalf(MaxSgm2)) + ALLOCATE(ExpQHalf(MaxSgm2)) + IF (DoMD2) THEN + ALLOCATE(ECoefXAB_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + ALLOCATE(ECoefYAB_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + ALLOCATE(ECoefZAB_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + ALLOCATE(ECoefXCD_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + ALLOCATE(ECoefYCD_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + ALLOCATE(ECoefZCD_MD2(MaxSgm2,0:MaxAng2,0:MaxAng2)) + END IF +! + END SUBROUTINE diff --git a/src/mp2/int2_ecoef_deallocate.f90 b/src/mp2/int2_ecoef_deallocate.f90 new file mode 100644 index 0000000..68f8c88 --- /dev/null +++ b/src/mp2/int2_ecoef_deallocate.f90 @@ -0,0 +1,28 @@ + SUBROUTINE Int2_ECoef_Deallocate +! + USE Int2_Module, ONLY : DoMD2 + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf, & + & ECoefXAB_MD2, ECoefYAB_MD2, ECoefZAB_MD2, ECoefXCD_MD2, ECoefYCD_MD2, ECoefZCD_MD2 +! + IMPLICIT NONE +! +! o E-coefficients +! + DEALLOCATE(ECoefXAB) + DEALLOCATE(ECoefYAB) + DEALLOCATE(ECoefZAB) + DEALLOCATE(ECoefXCD) + DEALLOCATE(ECoefYCD) + DEALLOCATE(ECoefZCD) + DEALLOCATE(ExpPHalf) + DEALLOCATE(ExpQHalf) + IF (DoMD2) THEN + DEALLOCATE(ECoefXAB_MD2) + DEALLOCATE(ECoefYAB_MD2) + DEALLOCATE(ECoefZAB_MD2) + DEALLOCATE(ECoefXCD_MD2) + DEALLOCATE(ECoefYCD_MD2) + DEALLOCATE(ECoefZCD_MD2) + END IF +! + END SUBROUTINE diff --git a/src/mp2/int2_ecoef_module.f90 b/src/mp2/int2_ecoef_module.f90 new file mode 100644 index 0000000..947db28 --- /dev/null +++ b/src/mp2/int2_ecoef_module.f90 @@ -0,0 +1,25 @@ + MODULE Int2_ECoef_Module +! +! o E-coefficients +! + REAL(8), ALLOCATABLE :: ECoefXAB(:,:,:,:) + REAL(8), ALLOCATABLE :: ECoefYAB(:,:,:,:) + REAL(8), ALLOCATABLE :: ECoefZAB(:,:,:,:) + REAL(8), ALLOCATABLE :: ECoefXCD(:,:,:,:) + REAL(8), ALLOCATABLE :: ECoefYCD(:,:,:,:) + REAL(8), ALLOCATABLE :: ECoefZCD(:,:,:,:) + REAL(8), ALLOCATABLE :: ExpPHalf(:) + REAL(8), ALLOCATABLE :: ExpQHalf(:) + REAL(8), ALLOCATABLE :: ECoefXAB_MD2(:,:,:) + REAL(8), ALLOCATABLE :: ECoefYAB_MD2(:,:,:) + REAL(8), ALLOCATABLE :: ECoefZAB_MD2(:,:,:) + REAL(8), ALLOCATABLE :: ECoefXCD_MD2(:,:,:) + REAL(8), ALLOCATABLE :: ECoefYCD_MD2(:,:,:) + REAL(8), ALLOCATABLE :: ECoefZCD_MD2(:,:,:) +! +!$OMP THREADPRIVATE(ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, & +!$OMP& ExpPHalf, ExpQHalf, & +!$OMP& ECoefXAB_MD2, ECoefYAB_MD2, ECoefZAB_MD2, & +!$OMP& ECoefXCD_MD2, ECoefYCD_MD2, ECoefZCD_MD2) +! + END MODULE diff --git a/src/mp2/int2_ffunc.f90 b/src/mp2/int2_ffunc.f90 new file mode 100644 index 0000000..60627f3 --- /dev/null +++ b/src/mp2/int2_ffunc.f90 @@ -0,0 +1,73 @@ + SUBROUTINE Int2_FFunc(X, NNN) +! + USE MP2_Constant_Module, ONLY : Zero, One, Half, Pi + USE Int2_Module, ONLY : FMM_LongRange, FMM_shortRange + USE Int2_Gamma_Module, ONLY : FF, FTab, MaxGam +! + IMPLICIT NONE +! +! o Generate FFunc value by seven-term Taylor expansion +! + INTEGER :: NNN + REAL(8) :: X +! + INTEGER :: K0, K, J, N21, KK + REAL(8) :: XI, TN, TAT, Sum +! + IF (X < Zero) THEN + STOP 'Error: X < 0 in FFunc' + END IF +! + IF (FMM_LongRange .AND. (.NOT. FMM_ShortRange)) GO TO 120 +! + K0 = INT((X + 0.025D0) * 20.D0) + K = K0 + 1 + IF (K <= 0) GO TO 120 + IF (K <= MaxGam) GO TO 320 +! +! o Asymptotic expansion +! + 120 CONTINUE + XI = One / (X + X) + J = 1 + TN = SQRT(Pi / X) * Half + FF(J) = TN + 100 IF (J >= NNN) GO TO 500 + J = J + 1 + N21 = J + J - 3 + TN = TN * XI * N21 + FF(J) = TN + GO TO 100 +! +! o Seven-term Taylor expansion +! + 320 TAT = 0.05D0 * DBLE(K0) - X +! + DO KK = 1, NNN + Sum = FTab(KK ,K) + TAT * ( & + & FTab(KK+1,K) + 0.5D0 * TAT * ( & + & FTab(KK+2,K) + 0.333333333333333D0 * TAT * ( & + & FTab(KK+3,K) + 0.25D0 * TAT * ( & + & FTab(KK+4,K) + 0.2D0 * TAT * ( & + & FTab(KK+5,K) + 0.166666666666666D0 * TAT * & + & FTab(KK+6,K) ))))) + FF(KK) = Sum + END DO +! + 500 CONTINUE +! + IF (FMM_ShortRange .AND. (.NOT. FMM_LongRange)) THEN + XI = One / (X + X) + J = 1 + TN = SQRT(Pi / X) * Half + FF(J) = FF(J) - TN + 600 IF (J >= NNN) GO TO 700 + J = J + 1 + N21 = J + J - 3 + TN = TN * XI * N21 + FF(J) = FF(J) - TN + GO TO 600 + END IF + 700 CONTINUE +! + END SUBROUTINE diff --git a/src/mp2/int2_gamma_allocate.f90 b/src/mp2/int2_gamma_allocate.f90 new file mode 100644 index 0000000..116c9d7 --- /dev/null +++ b/src/mp2/int2_gamma_allocate.f90 @@ -0,0 +1,14 @@ + SUBROUTINE Int2_Gamma_Allocate +! + USE Int2_Gamma_Module, ONLY : FF, FTab, MaxGam, MaxtuvGam +! + IMPLICIT NONE +! +! o Imcomplete gamma functions +! +!YA062312 ALLOCATE(FTab(MaxtuvGam,MaxGam)) +!YA062312 ALLOCATE(FF(MaxtuvGam)) + ALLOCATE(FTab(MaxtuvGam+1,MaxGam)) + ALLOCATE(FF(MaxtuvGam+1)) +! + END SUBROUTINE diff --git a/src/mp2/int2_gamma_deallocate.f90 b/src/mp2/int2_gamma_deallocate.f90 new file mode 100644 index 0000000..0690fdc --- /dev/null +++ b/src/mp2/int2_gamma_deallocate.f90 @@ -0,0 +1,12 @@ + SUBROUTINE Int2_Gamma_Deallocate +! + USE Int2_Gamma_Module, ONLY : FF, FTab +! + IMPLICIT NONE +! +! o Imcomplete gamma functions +! + DEALLOCATE(FTab) + DEALLOCATE(FF) +! + END SUBROUTINE diff --git a/src/mp2/int2_gamma_module.f90 b/src/mp2/int2_gamma_module.f90 new file mode 100644 index 0000000..920551d --- /dev/null +++ b/src/mp2/int2_gamma_module.f90 @@ -0,0 +1,12 @@ + MODULE Int2_Gamma_Module +! +! o Imcomplete gamma functions +! + INTEGER, PARAMETER :: MaxGam = 1400 + INTEGER :: MaxtuvGam + REAL(8), ALLOCATABLE :: FTab(:,:) + REAL(8), ALLOCATABLE :: FF(:) +! +!$OMP THREADPRIVATE(FF) +! + END MODULE diff --git a/src/mp2/int2_incfun.f90 b/src/mp2/int2_incfun.f90 new file mode 100644 index 0000000..dd696cb --- /dev/null +++ b/src/mp2/int2_incfun.f90 @@ -0,0 +1,82 @@ + SUBROUTINE Int2_IncFun +! + USE MP2_Constant_Module, ONLY : Zero, One, Half, Two, Pi + USE Int2_Gamma_Module, ONLY : FF, FTab, MaxGam, MaxtuvGam +! + IMPLICIT NONE +! + REAL(8), PARAMETER :: TM78 = 1.0D-78, TM29 = 1.0D-29 + INTEGER :: N, M, I, J, MaxDim + REAL(8) :: X, XX, E, QXX, Tol, FacMin, Term, Sum, Fac, T, S, A, TMax, SqPie4 +! + SqPie4 = SQRT(Pi * 0.25D0) ! SqPie4 = SQRT(Pie4) = SQRT(0.78539816339744831D+00) +! +!YA062312 N = MaxtuvGam - 1 + N = (MaxtuvGam + 1) - 1 ! YA062312 + Tol = TM29 + MaxDim = MaxGam +! +! o Set the FFunc table +! + X = Zero + DO I = 1, MaxDim +! + XX = X + X + FacMin = XX + E = TM78 + QXX = -X + IF (FacMin < 360.0D0) E = EXP(QXX) + IF (FacMin > 80.0D0) GO TO 100 + Term = One + Sum = One + Fac = DBLE(N) + Fac = Fac + Half + 10 Fac = Fac + One + Term = Term * X / Fac + Sum = Sum + Term + IF (Fac <= FacMin) GO TO 10 + T = Term + S = Sum + IF (T > S * Tol) GO TO 10 + Fac = DBLE(N + N + 1) + FF(N+1) = Sum * E / Fac + M = N - 1 + Fac = DBLE(M + M + 1) + 20 IF (M < 0) GO TO 130 + FF(M+1) = (E + XX * FF(M+2)) / Fac + M = M - 1 + Fac = Fac - Two + GO TO 20 +! +! o Asymptotic expansion for large arguments +! + 100 A = SqPie4 / SQRT(X) ! A = SQRT(Pie4 / X) + TMax = A * Tol / E + Term = One / XX + Sum = Term + Fac = One + 110 Fac = Fac - Two + Term = Fac * Term / XX + Sum = Term + Sum + T = Term + IF (ABS(T) > TMax) GO TO 110 + FF(1) = A - E * Sum + Fac = -One + M = 0 + 120 IF (M == N) GO TO 130 + M = M + 1 + Fac = Fac + Two + FF(M+1) = (Fac * FF(M) - E) / XX + GO TO 120 + 130 CONTINUE +! +!YA062312 DO J = 1, MaxtuvGam + DO J = 1, (MaxtuvGam + 1) ! YA062312 + FTab(J,I) = FF(J) + END DO +! + X = X + 0.05D+00 +! + END DO +! + END SUBROUTINE diff --git a/src/mp2/int2_int2e_allocate.f90 b/src/mp2/int2_int2e_allocate.f90 new file mode 100644 index 0000000..ed2197d --- /dev/null +++ b/src/mp2/int2_int2e_allocate.f90 @@ -0,0 +1,17 @@ + SUBROUTINE Int2_Int2e_Allocate +! + USE MP2_Parameter_Module + USE Int2_Int2e_Module +! + IMPLICIT NONE +! +! o R-integrals for two-electron integrals +! + ALLOCATE(R0tuv(MaxSgm2,MaxSgm2,0:MaxLtuv-1)) + ALLOCATE(ExpntPQ1(MaxSgm2,MaxSgm2)) + ALLOCATE(ExpntPQ2(MaxSgm2,MaxSgm2)) + ALLOCATE(PQX(MaxSgm2,MaxSgm2)) + ALLOCATE(PQY(MaxSgm2,MaxSgm2)) + ALLOCATE(PQZ(MaxSgm2,MaxSgm2)) +! + END SUBROUTINE diff --git a/src/mp2/int2_int2e_deallocate.f90 b/src/mp2/int2_int2e_deallocate.f90 new file mode 100644 index 0000000..cea969b --- /dev/null +++ b/src/mp2/int2_int2e_deallocate.f90 @@ -0,0 +1,16 @@ + SUBROUTINE Int2_Int2e_Deallocate +! + USE Int2_Int2e_Module +! + IMPLICIT NONE +! +! o R-integrals for two-electron integrals +! + DEALLOCATE(R0tuv) + DEALLOCATE(ExpntPQ1) + DEALLOCATE(ExpntPQ2) + DEALLOCATE(PQX) + DEALLOCATE(PQY) + DEALLOCATE(PQZ) +! + END SUBROUTINE diff --git a/src/mp2/int2_int2e_module.f90 b/src/mp2/int2_int2e_module.f90 new file mode 100644 index 0000000..dd62e56 --- /dev/null +++ b/src/mp2/int2_int2e_module.f90 @@ -0,0 +1,14 @@ + MODULE Int2_Int2e_Module +! +! o R-integrals for two-electron integrals +! + REAL(8), ALLOCATABLE :: R0tuv(:,:,:) + REAL(8), ALLOCATABLE :: ExpntPQ1(:,:) + REAL(8), ALLOCATABLE :: ExpntPQ2(:,:) + REAL(8), ALLOCATABLE :: PQX(:,:) + REAL(8), ALLOCATABLE :: PQY(:,:) + REAL(8), ALLOCATABLE :: PQZ(:,:) +! +!$OMP THREADPRIVATE(R0tuv, ExpntPQ1, ExpntPQ2, PQX, PQY, PQZ) +! + END MODULE diff --git a/src/mp2/int2_module.f90 b/src/mp2/int2_module.f90 new file mode 100644 index 0000000..f75737f --- /dev/null +++ b/src/mp2/int2_module.f90 @@ -0,0 +1,47 @@ + MODULE Int2_Module +! +! o Module for McMurchie-Davidson and Dupuis-Rys-King integral schemes +! + CHARACTER(LEN=8) :: IntType + LOGICAL :: PHInt + LOGICAL :: DoMD4 + LOGICAL :: DoMD2 + LOGICAL :: DoDRK2 + LOGICAL :: DoLibint + LOGICAL :: DoPH + LOGICAL :: Only1c + LOGICAL :: Only2c + LOGICAL :: NDDO + LOGICAL :: FMM_ShortRange = .TRUE. + LOGICAL :: FMM_LongRange = .TRUE. + LOGICAL :: LibInit = .FALSE. + LOGICAL :: Int2Init = .FALSE. + LOGICAL :: Int2Fin = .FALSE. + INTEGER :: IAnglA, IAnglB, IAnglC, IAnglD + INTEGER :: IAnglAB, IAnglCD + INTEGER :: IAtom1, IAtom2, IAtom3, IAtom4 + INTEGER :: LibVer + REAL(8) :: ThrInt + REAL(8) :: ThrPrim + REAL(8), ALLOCATABLE :: PreFactAB(:), PreFactCD(:) + REAL(8), ALLOCATABLE :: CCoefAB(:), CCoefCD(:) + REAL(8), ALLOCATABLE :: PX(:), PY(:), PZ(:) + REAL(8), ALLOCATABLE :: PAX(:), PAY(:), PAZ(:) + REAL(8), ALLOCATABLE :: PBX(:), PBY(:), PBZ(:) + REAL(8), ALLOCATABLE :: QX(:), QY(:), QZ(:) + REAL(8), ALLOCATABLE :: QCX(:), QCY(:), QCZ(:) + REAL(8), ALLOCATABLE :: QDX(:), QDY(:), QDZ(:) + REAL(8), ALLOCATABLE :: CContAB(:,:,:,:,:,:,:) + REAL(8), ALLOCATABLE :: CContCD(:,:,:,:,:,:,:) + REAL(8), ALLOCATABLE :: ExpntA(:), ExpntB(:), ExpntC(:), ExpntD(:) + REAL(8), ALLOCATABLE :: ExpntP(:), ExpntQ(:) +! +! o OMP private variables +! +!$OMP THREADPRIVATE(IAnglA, IAnglB, IAnglC, IAnglD, IAnglAB, IAnglCD, & +!$OMP& PreFactAB, PreFactCD, CCoefAB, CCoefCD, & +!$OMP& PX, PY, PZ, PAX, PAY, PAZ, PBX, PBY, PBZ, & +!$OMP& QX, QY, QZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & +!$OMP& CContAB, CContCD, ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ) +! + END MODULE diff --git a/src/mp2/int2_normbasis.f90 b/src/mp2/int2_normbasis.f90 new file mode 100644 index 0000000..cc0cd0f --- /dev/null +++ b/src/mp2/int2_normbasis.f90 @@ -0,0 +1,79 @@ + SUBROUTINE Int2_NormBasis(IAngl, K1, K2) +! + USE MP2_Basis_Module, ONLY : CCoef_HRR, Expnt_HRR, NormP, NormF + USE MP2_Constant_Module, ONLY : Zero, Pi32 +! +! o Normalization of basis sets +! + IMPLICIT NONE +! + INTEGER :: IAngl, K1, K2 +! + REAL(8), PARAMETER :: TM10 = 1.0D-10 + INTEGER :: Ig, Jg, Kg, NFactor + REAL(8) :: EE, EE2, Dum, FacS, FacN +! +!DebugIF (NormP) WRITE(*, 9090) +!DebugIF (NormF) WRITE(*, 9100) +! +! IF (NormP) ... Unnormalization of the primitive functions. +! If contraction coefficients are given in terms of normalized primitive functions, +! change them to go with unnormalized primitives. For D shells, the input coefficients CD +! must be the coefficients corresponding to the normalized primitive X**2 *Exp(-A*R**2). +! +! FacN = (2N-1)!!/(2EE)**N * (Pi/EE)**(3/2) +! + IF (.NOT. NormP) GO TO 100 + DO Ig = K1, K2 + EE = Expnt_HRR(Ig) + Expnt_HRR(Ig) + FacS = Pi32 / (EE * SQRT(EE)) + FacN = FacS + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + FacN = FacN * DBLE(NFactor) / EE2 + END DO + END IF + CCoef_HRR(Ig) = CCoef_HRR(Ig) / SQRT(FacN) + END DO +! +! IF(NormF) Normalize the contracted basis functions. +! + 100 CONTINUE + IF (.NOT. NormF) GO TO 200 +! + FacS = Zero + DO Ig = K1, K2 + DO Jg = K1, Ig + EE = Expnt_HRR(Ig) + Expnt_HRR(Jg) + FacN = EE * SQRT(EE) + Dum = CCoef_HRR(Ig) * CCoef_HRR(Jg) / FacN + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + Dum = Dum * DBLE(NFactor) / EE2 + END DO + END IF + IF (Ig /= Jg) Dum = Dum + Dum + FacS = FacS + Dum + END DO + END DO +! + DO Ig = K1, K2 + IF (FacS < TM10) THEN + CCoef_HRR(Ig) = Zero + ELSE + CCoef_HRR(Ig) = CCoef_HRR(Ig) / SQRT(FacS * Pi32) + END IF + END DO +! + 200 CONTINUE +! +!9090 FORMAT(1X, 'The contracted primitive functions have been unnormalized') +!9100 FORMAT(1X, 'The contracted basis functions are now normalized to unity') +! + END SUBROUTINE diff --git a/src/mp2/mdint2_cartosph.f90 b/src/mp2/mdint2_cartosph.f90 new file mode 100644 index 0000000..5493bc9 --- /dev/null +++ b/src/mp2/mdint2_cartosph.f90 @@ -0,0 +1,181 @@ + SUBROUTINE MDInt2_CarToSph +! + USE MP2_Basis_Module, ONLY : SphCoef + USE MP2_Constant_Module, ONLY : Zero + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD + USE Int2_Array_Module, ONLY : ERI_Array, ERI_Array_Temp +! + IMPLICIT NONE +! + INTEGER:: NICar, NJCar, NKCar, NLCar, NIJCar, NKLCar + INTEGER:: NISph, NJSph, NKSph, NLSph, NIJSph, NKLSph + INTEGER:: L_IJ, L_KL + INTEGER:: NIJ, NIJC, IJ, K, L, IJKL, KL + INTEGER:: I, J + INTEGER:: IC, JC, KC, LC, IJC, KLC + INTEGER:: LCMax, JCMax, LMax, JMax + REAL(8) :: Dum +! + NICar = ((IAnglA + 1) * (IAnglA + 2)) / 2 + NJCar = ((IAnglB + 1) * (IAnglB + 2)) / 2 + NKCar = ((IAnglC + 1) * (IAnglC + 2)) / 2 + NLCar = ((IAnglD + 1) * (IAnglD + 2)) / 2 + NISph = IAnglA + IAnglA + 1 + NJSph = IAnglB + IAnglB + 1 + NKSph = IAnglC + IAnglC + 1 + NLSph = IAnglD + IAnglD + 1 + NIJCar = NICar * NJCar + NKLCar = NKCar * NLCar + NIJSph = NISph * NJSph + NKLSph = NKSph * NLSph + L_IJ = IAnglA * 10 + IAnglB + L_KL = IAnglC * 10 + IAnglD +! +! --- Cartesian -> Solid Harmonics transformation (Ket) +! + NIJ = 0 + NIJC = 0 +! + SELECT CASE(L_KL) + CASE (0) + DO IJKL = 1, NIJCar * NKLCar + ERI_Array_Temp(IJKL) = ERI_Array(IJKL) + END DO + CASE (1) + DO IJ = 1, NIJCar +!PH ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 2) +!PH ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 3) +!PH ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 2) + ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 3) + NIJ = NIJ + 3 + NIJC = NIJC + 3 + END DO + CASE (10) + DO IJ = 1, NIJCar +!PH ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 2) +!PH ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 3) +!PH ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 2) + ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 3) + NIJ = NIJ + 3 + NIJC = NIJC + 3 + END DO + CASE (11) + DO IJ = 1, NIJCar +!PH ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 5) +!PH ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 6) +!PH ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 4) +!PH ERI_Array_Temp(NIJ+ 4) = ERI_Array(NIJC+ 8) +!PH ERI_Array_Temp(NIJ+ 5) = ERI_Array(NIJC+ 9) +!PH ERI_Array_Temp(NIJ+ 6) = ERI_Array(NIJC+ 7) +!PH ERI_Array_Temp(NIJ+ 7) = ERI_Array(NIJC+ 2) +!PH ERI_Array_Temp(NIJ+ 8) = ERI_Array(NIJC+ 3) +!PH ERI_Array_Temp(NIJ+ 9) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 1) = ERI_Array(NIJC+ 1) + ERI_Array_Temp(NIJ+ 2) = ERI_Array(NIJC+ 2) + ERI_Array_Temp(NIJ+ 3) = ERI_Array(NIJC+ 3) + ERI_Array_Temp(NIJ+ 4) = ERI_Array(NIJC+ 4) + ERI_Array_Temp(NIJ+ 5) = ERI_Array(NIJC+ 5) + ERI_Array_Temp(NIJ+ 6) = ERI_Array(NIJC+ 6) + ERI_Array_Temp(NIJ+ 7) = ERI_Array(NIJC+ 7) + ERI_Array_Temp(NIJ+ 8) = ERI_Array(NIJC+ 8) + ERI_Array_Temp(NIJ+ 9) = ERI_Array(NIJC+ 9) + NIJ = NIJ + 9 + NIJC = NIJC + 9 + END DO + CASE DEFAULT ! Ket contains angular momentums larger than D + DO IJ = 1, NIJCar + KL = 0 + DO K = 1, NKSph + LMax = NLSph + DO L = 1, LMax + KL = KL + 1 + Dum = Zero + KLC = 0 + DO KC = 1, NKCar + LCMax = NLCar + DO LC = 1, LCMax + KLC = KLC + 1 + Dum = Dum + SphCoef(K,KC,IAnglC) * SphCoef(L,LC,IAnglD) * ERI_Array(NIJC+KLC) + END DO + END DO + ERI_Array_Temp(NIJ+KL) = Dum + END DO + END DO + NIJ = NIJ + NKLSph + NIJC = NIJC + NKLCar + END DO + END SELECT ! End Ket transformation +! +! --- Cartesian -> Solid Harmonics transformation (Bra) +! + SELECT CASE(L_IJ) + CASE (0) + DO IJKL = 1, NIJSph * NKLSph + ERI_Array(IJKL) = ERI_Array_Temp(IJKL) + END DO + CASE (1) + DO KL = 1, NKLSph +!PH ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) +!PH ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) +!PH ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) + ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) + END DO + CASE (10) + DO KL = 1, NKLSph +!PH ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) +!PH ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) +!PH ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) + ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) + END DO + CASE (11) + DO KL = 1, NKLSph +!PH ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(5-1)+KL) +!PH ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(6-1)+KL) +!PH ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(4-1)+KL) +!PH ERI_Array(NKLSph*(4-1)+KL) = ERI_Array_Temp(NKLSph*(8-1)+KL) +!PH ERI_Array(NKLSph*(5-1)+KL) = ERI_Array_Temp(NKLSph*(9-1)+KL) +!PH ERI_Array(NKLSph*(6-1)+KL) = ERI_Array_Temp(NKLSph*(7-1)+KL) +!PH ERI_Array(NKLSph*(7-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) +!PH ERI_Array(NKLSph*(8-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) +!PH ERI_Array(NKLSph*(9-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(1-1)+KL) = ERI_Array_Temp(NKLSph*(1-1)+KL) + ERI_Array(NKLSph*(2-1)+KL) = ERI_Array_Temp(NKLSph*(2-1)+KL) + ERI_Array(NKLSph*(3-1)+KL) = ERI_Array_Temp(NKLSph*(3-1)+KL) + ERI_Array(NKLSph*(4-1)+KL) = ERI_Array_Temp(NKLSph*(4-1)+KL) + ERI_Array(NKLSph*(5-1)+KL) = ERI_Array_Temp(NKLSph*(5-1)+KL) + ERI_Array(NKLSph*(6-1)+KL) = ERI_Array_Temp(NKLSph*(6-1)+KL) + ERI_Array(NKLSph*(7-1)+KL) = ERI_Array_Temp(NKLSph*(7-1)+KL) + ERI_Array(NKLSph*(8-1)+KL) = ERI_Array_Temp(NKLSph*(8-1)+KL) + ERI_Array(NKLSph*(9-1)+KL) = ERI_Array_Temp(NKLSph*(9-1)+KL) + END DO + CASE DEFAULT ! Bra contains angular momentums larger than D + DO KL = 1, NKLSph + IJ = 0 + DO I = 1, NISph + JMax = NJSph + DO J = 1, JMax + IJ = IJ + 1 + Dum = Zero + IJC = 0 + DO IC = 1, NICar + JCMax = NJCar + DO JC = 1, JCMax + IJC = IJC + 1 + Dum = Dum + SphCoef(I,IC,IAnglA) * SphCoef(J,JC,IAnglB) * ERI_Array_Temp(NKLSph*(IJC-1)+KL) + END DO + END DO + ERI_Array(NKLSph*(IJ-1)+KL) = Dum + END DO + END DO + END DO + END SELECT ! End Bra transformation +! + END SUBROUTINE diff --git a/src/mp2/mdint2_ecoef1.f90 b/src/mp2/mdint2_ecoef1.f90 new file mode 100644 index 0000000..7a95a96 --- /dev/null +++ b/src/mp2/mdint2_ecoef1.f90 @@ -0,0 +1,149 @@ + SUBROUTINE MDInt2_ECoef1(ECoefX, ECoefY, ECoefZ, PXAX, PYAY, PZAZ, PXBX, PYBY, PZBZ, ExpHalf, PreFact, IAngl, JAngl, NPrim) +! + USE MP2_Constant_Module, ONLY : One + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxAng2, MaxSgm2 +! +! o Generate E-coefficients (Hermite expansion coefficients) with the three-term recurence relation +! + IMPLICIT NONE +! + INTEGER :: IAngl, JAngl, NPrim + REAL(8) :: ECoefX(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: ECoefY(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: ECoefZ(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: PXAX(*), PXBX(*), PYAY(*), PYBY(*), PZAZ(*), PZBZ(*) + REAL(8) :: ExpHalf(*), PreFact(*) +! + INTEGER :: I, J, It, IJ, JTemp +! +! o E(NPrim,0,0,0), The prefactor is incorporated. +! + DO IJ = 1, NPrim + ECoefX(IJ,0,0,0) = One + ECoefY(IJ,0,0,0) = One + ECoefZ(IJ,0,0,0) = PreFact(IJ) ! Adsorption of prefactor + END DO +! +! o Recurence relation +! E(NPrim,I,J,t), 0 <= t <= (I + J), IAngl >= JAngl +! + IF (IAngl == 0) RETURN + DO I = 1, IAngl + JTemp = I + IF (I == IAngl) JTemp = JAngl + DO J = 0, JTemp +! +! * Case of It = 0 +! + It = 0 + IF ((I + J) <= 1) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = PXAX(IJ) * ECoefX(IJ,I-1,J,It) + ECoefY(IJ,I,J,It) = PYAY(IJ) * ECoefY(IJ,I-1,J,It) + ECoefZ(IJ,I,J,It) = PZAZ(IJ) * ECoefZ(IJ,I-1,J,It) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = PXAX(IJ) * ECoefX(IJ,I-1,J,It ) & + & + ECoefX(IJ,I-1,J,It+1) + ECoefY(IJ,I,J,It) = PYAY(IJ) * ECoefY(IJ,I-1,J,It ) & + & + ECoefY(IJ,I-1,J,It+1) + ECoefZ(IJ,I,J,It) = PZAZ(IJ) * ECoefZ(IJ,I-1,J,It ) & + & + ECoefZ(IJ,I-1,J,It+1) + END DO + END IF +! +! * Case of It >= 1 +! + DO It = 1, (I + J) + IF (It == (I + J)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I-1,J,It-1) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I-1,J,It-1) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I-1,J,It-1) + END DO + ELSE IF (It == (I + J - 1)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I-1,J,It-1) & + & + PXAX(IJ) * ECoefX(IJ,I-1,J,It ) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I-1,J,It-1) & + & + PYAY(IJ) * ECoefY(IJ,I-1,J,It ) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I-1,J,It-1) & + & + PZAZ(IJ) * ECoefZ(IJ,I-1,J,It ) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I-1,J,It-1) & + & + PXAX(IJ) * ECoefX(IJ,I-1,J,It ) & + & + (It + 1) * ECoefX(IJ,I-1,J,It+1) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I-1,J,It-1) & + & + PYAY(IJ) * ECoefY(IJ,I-1,J,It ) & + & + (It + 1) * ECoefY(IJ,I-1,J,It+1) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I-1,J,It-1) & + & + PZAZ(IJ) * ECoefZ(IJ,I-1,J,It ) & + & + (It + 1) * ECoefZ(IJ,I-1,J,It+1) + END DO + END IF + END DO +! + IF (I /= J) THEN +! +! * Case of It = 0 +! + It = 0 + IF ((I + J) <= 1) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = PXBX(IJ) * ECoefX(IJ,J,I-1,It) + ECoefY(IJ,J,I,It) = PYBY(IJ) * ECoefY(IJ,J,I-1,It) + ECoefZ(IJ,J,I,It) = PZBZ(IJ) * ECoefZ(IJ,J,I-1,It) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = PXBX(IJ) * ECoefX(IJ,J,I-1,It ) & + & + ECoefX(IJ,J,I-1,It+1) + ECoefY(IJ,J,I,It) = PYBY(IJ) * ECoefY(IJ,J,I-1,It ) & + & + ECoefY(IJ,J,I-1,It+1) + ECoefZ(IJ,J,I,It) = PZBZ(IJ) * ECoefZ(IJ,J,I-1,It ) & + & + ECoefZ(IJ,J,I-1,It+1) + END DO + END IF +! +! * Case of It >= 1 +! + DO It = 1, (I + J) + IF (It == (I + J)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J,I-1,It-1) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J,I-1,It-1) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J,I-1,It-1) + END DO + ELSE IF (It == (I + J - 1)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J,I-1,It-1) & + & + PXBX(IJ) * ECoefX(IJ,J,I-1,It ) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J,I-1,It-1) & + & + PYBY(IJ) * ECoefY(IJ,J,I-1,It ) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J,I-1,It-1) & + & + PZBZ(IJ) * ECoefZ(IJ,J,I-1,It ) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J,I-1,It-1) & + & + PXBX(IJ) * ECoefX(IJ,J,I-1,It ) & + & + (It + 1) * ECoefX(IJ,J,I-1,It+1) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J,I-1,It-1) & + & + PYBY(IJ) * ECoefY(IJ,J,I-1,It ) & + & + (It + 1) * ECoefY(IJ,J,I-1,It+1) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J,I-1,It-1) & + & + PZBZ(IJ) * ECoefZ(IJ,J,I-1,It ) & + & + (It + 1) * ECoefZ(IJ,J,I-1,It+1) + END DO + END IF + END DO +! + END IF +! + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/mdint2_ecoef2.f90 b/src/mp2/mdint2_ecoef2.f90 new file mode 100644 index 0000000..be33d04 --- /dev/null +++ b/src/mp2/mdint2_ecoef2.f90 @@ -0,0 +1,149 @@ + SUBROUTINE MDInt2_ECoef2(ECoefX, ECoefY, ECoefZ, PXAX, PYAY, PZAZ, PXBX, PYBY, PZBZ, ExpHalf, PreFact, IAngl, JAngl, NPrim) +! + USE MP2_Constant_Module, ONLY : One + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxAng2, MaxSgm2 +! +! o Generate E-coefficients (Hermite expansion coefficients) with the three-term recurence relation +! + IMPLICIT NONE +! + INTEGER :: IAngl, JAngl, NPrim + REAL(8) :: ECoefX(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: ECoefY(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: ECoefZ(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAng2) + REAL(8) :: PXAX(*), PXBX(*), PYAY(*), PYBY(*), PZAZ(*), PZBZ(*) + REAL(8) :: ExpHalf(*), PreFact(*) +! + INTEGER :: I, J, It, IJ, JTemp +! +! o E(NPrim,0,0,0), The prefactor is incorporated. +! + DO IJ = 1, NPrim + ECoefX(IJ,0,0,0) = One + ECoefY(IJ,0,0,0) = One + ECoefZ(IJ,0,0,0) = PreFact(IJ) ! Adsorption of prefactor + END DO +! +! o Recurence relation +! E(I,J,t,NPrim), 0 <= t <= (I + J), IAngl >= JAngl +! + IF (JAngl == 0) RETURN + DO J = 1, JAngl + JTemp = J + IF (J == JAngl) JTemp = IAngl + DO I = 0, JTemp +! +! * Case of It = 0 +! + It = 0 + IF ((I + J) <= 1) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = PXBX(IJ) * ECoefX(IJ,I,J-1,It) + ECoefY(IJ,I,J,It) = PYBY(IJ) * ECoefY(IJ,I,J-1,It) + ECoefZ(IJ,I,J,It) = PZBZ(IJ) * ECoefZ(IJ,I,J-1,It) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = PXBX(IJ) * ECoefX(IJ,I,J-1,It ) & + & + ECoefX(IJ,I,J-1,It+1) + ECoefY(IJ,I,J,It) = PYBY(IJ) * ECoefY(IJ,I,J-1,It ) & + & + ECoefY(IJ,I,J-1,It+1) + ECoefZ(IJ,I,J,It) = PZBZ(IJ) * ECoefZ(IJ,I,J-1,It ) & + & + ECoefZ(IJ,I,J-1,It+1) + END DO + END IF +! +! * Case of It >= 1 +! + DO It = 1, (I + J) + IF (It == (I + J)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I,J-1,It-1) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I,J-1,It-1) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I,J-1,It-1) + END DO + ELSE IF (It == (I + J - 1)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I,J-1,It-1) & + & + PXBX(IJ) * ECoefX(IJ,I,J-1,It ) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I,J-1,It-1) & + & + PYBY(IJ) * ECoefY(IJ,I,J-1,It ) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I,J-1,It-1) & + & + PZBZ(IJ) * ECoefZ(IJ,I,J-1,It ) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,I,J,It) = ExpHalf(IJ) * ECoefX(IJ,I,J-1,It-1) & + & + PXBX(IJ) * ECoefX(IJ,I,J-1,It ) & + & + (It + 1) * ECoefX(IJ,I,J-1,It+1) + ECoefY(IJ,I,J,It) = ExpHalf(IJ) * ECoefY(IJ,I,J-1,It-1) & + & + PYBY(IJ) * ECoefY(IJ,I,J-1,It ) & + & + (It + 1) * ECoefY(IJ,I,J-1,It+1) + ECoefZ(IJ,I,J,It) = ExpHalf(IJ) * ECoefZ(IJ,I,J-1,It-1) & + & + PZBZ(IJ) * ECoefZ(IJ,I,J-1,It ) & + & + (It + 1) * ECoefZ(IJ,I,J-1,It+1) + END DO + END IF + END DO +! + IF (I /= J) THEN +! +! * Case of It = 0 +! + It = 0 + IF ((I + J) <= 1) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = PXAX(IJ) * ECoefX(IJ,J-1,I,It) + ECoefY(IJ,J,I,It) = PYAY(IJ) * ECoefY(IJ,J-1,I,It) + ECoefZ(IJ,J,I,It) = PZAZ(IJ) * ECoefZ(IJ,J-1,I,It) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = PXAX(IJ) * ECoefX(IJ,J-1,I,It ) & + & + ECoefX(IJ,J-1,I,It+1) + ECoefY(IJ,J,I,It) = PYAY(IJ) * ECoefY(IJ,J-1,I,It ) & + & + ECoefY(IJ,J-1,I,It+1) + ECoefZ(IJ,J,I,It) = PZAZ(IJ) * ECoefZ(IJ,J-1,I,It ) & + & + ECoefZ(IJ,J-1,I,It+1) + END DO + END IF +! +! * Case of It >= 1 +! + DO It = 1, (I + J) + IF (It == (I + J)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J-1,I,It-1) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J-1,I,It-1) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J-1,I,It-1) + END DO + ELSE IF (It == (I + J - 1)) THEN + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J-1,I,It-1) & + & + PXAX(IJ) * ECoefX(IJ,J-1,I,It ) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J-1,I,It-1) & + & + PYAY(IJ) * ECoefY(IJ,J-1,I,It ) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J-1,I,It-1) & + & + PZAZ(IJ) * ECoefZ(IJ,J-1,I,It ) + END DO + ELSE + DO IJ = 1, NPrim + ECoefX(IJ,J,I,It) = ExpHalf(IJ) * ECoefX(IJ,J-1,I,It-1) & + & + PXAX(IJ) * ECoefX(IJ,J-1,I,It ) & + & + (It + 1) * ECoefX(IJ,J-1,I,It+1) + ECoefY(IJ,J,I,It) = ExpHalf(IJ) * ECoefY(IJ,J-1,I,It-1) & + & + PYAY(IJ) * ECoefY(IJ,J-1,I,It ) & + & + (It + 1) * ECoefY(IJ,J-1,I,It+1) + ECoefZ(IJ,J,I,It) = ExpHalf(IJ) * ECoefZ(IJ,J-1,I,It-1) & + & + PZAZ(IJ) * ECoefZ(IJ,J-1,I,It ) & + & + (It + 1) * ECoefZ(IJ,J-1,I,It+1) + END DO + END IF + END DO +! + END IF +! + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/mdint2_r0tuv.f90 b/src/mp2/mdint2_r0tuv.f90 new file mode 100644 index 0000000..790a89e --- /dev/null +++ b/src/mp2/mdint2_r0tuv.f90 @@ -0,0 +1,329 @@ + SUBROUTINE MDInt2_R0tuv(NPIJ, NPKL) +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, IndLtuv, LtuvMin_Car, LtuvMax_Car + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxLtuv, MaxSgm2 + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD, ThrInt + USE Int2_Int2e_Module, ONLY : R0tuv, ExpntPQ1, ExpntPQ2, PQX, PQY, PQZ + USE Int2_Gamma_Module, ONLY : FF +! +! o Generate R-integrals (Hermite integrals) with recurence relation +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL +! + INTEGER :: JJ, IJ, KL, Jtuv, IL, It, Iu, Iv, Mxtuv, MxJtuv, Indtuv0, Indtuv1, Indtuv2 + REAL(8) :: R2PQ, WValue, ExpPQ2, ExpPQj + REAL(8), ALLOCATABLE :: RJtuv(:,:,:,:) +! + Mxtuv = IAnglA + IAnglB + IAnglC + IAnglD + ALLOCATE(RJtuv(NPKL,NPIJ,0:Mxtuv,0:MaxLtuv-1)) +! +! o Calculate basic auxiliary integrals RJ[000] +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + IF (ABS(ExpntPQ2(KL,IJ)) >= ThrInt) THEN + R2PQ = PQX(KL,IJ) * PQX(KL,IJ) + PQY(KL,IJ) * PQY(KL,IJ) + PQZ(KL,IJ) * PQZ(KL,IJ) + WValue = ExpntPQ1(KL,IJ) * R2PQ + CALL Int2_FFunc(WValue, Mxtuv+1) + ExpPQ2 = - ExpntPQ1(KL,IJ) + ExpPQ2 = ExpPQ2 + ExpPQ2 + ExpPQJ = One + DO JJ = 0, Mxtuv + RJtuv(KL,IJ,JJ,0) = ExpPQJ * FF(JJ+1) * ExpntPQ2(KL,IJ) + ExpPQJ = ExpPQJ * ExpPQ2 + END DO + ELSE + DO JJ = 0, Mxtuv + RJtuv(KL,IJ,JJ,0) = Zero + END DO + END IF + END DO + END DO +! +! o Reculsive scheme for R-integrals +! + DO Jtuv = 1, Mxtuv + MxJtuv = Mxtuv - Jtuv + DO IL = LtuvMin_Car(Jtuv), LtuvMax_Car(Jtuv) + It = Lt(IL) + Iu = Lu(IL) + Iv = Lv(IL) + Indtuv0 = IndLtuv(It,Iu,Iv) +! + IF (It == 1) THEN + Indtuv1 = IndLtuv(It-1,Iu,Iv) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQX(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (It >= 2) THEN + Indtuv1 = IndLtuv(It-1,Iu,Iv) + Indtuv2 = IndLtuv(It-2,Iu,Iv) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQX(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) & + & + (It-1) * RJtuv(KL,IJ,JJ+1,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + IF (Iu == 1) THEN + Indtuv1 = IndLtuv(It,Iu-1,Iv) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQY(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (Iu >= 2) THEN + Indtuv1 = IndLtuv(It,Iu-1,Iv) + Indtuv2 = IndLtuv(It,Iu-2,Iv) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQY(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) & + & + (Iu-1) * RJtuv(KL,IJ,JJ+1,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + IF (Iv == 1) THEN + Indtuv1 = IndLtuv(It,Iu,Iv-1) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQZ(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (Iv >= 2) THEN + Indtuv1 = IndLtuv(It,Iu,Iv-1) + Indtuv2 = IndLtuv(It,Iu,Iv-2) + DO JJ = 0, MxJtuv + DO IJ = 1, NPIJ + DO KL = 1, NPKL + RJtuv(KL,IJ,JJ,Indtuv0) = PQZ(KL,IJ) * RJtuv(KL,IJ,JJ+1,Indtuv1) & + & + (Iv-1) * RJtuv(KL,IJ,JJ+1,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + STOP 'Error: Stop in MDInt2_R0tuv' +! + 100 CONTINUE + END DO + END DO +! +! o Store R0-integrals R0[tuv] +! + DO Jtuv = 0, Mxtuv + DO IL = LtuvMin_Car(Jtuv), LtuvMax_Car(Jtuv) + It = Lt(IL) + Iu = Lu(IL) + Iv = Lv(IL) + Indtuv0 = IndLtuv(It,Iu,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + R0tuv(KL,IJ,Indtuv0) = RJtuv(KL,IJ,0,Indtuv0) + END DO + END DO + END DO + END DO +! + DEALLOCATE(RJtuv) +! + END SUBROUTINE + +! +! ************************************************************ +! + + SUBROUTINE MDInt2_R0tuv_test(NPIJ, NPKL) +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, IndLtuv, LtuvMin_Car, LtuvMax_Car + USE MP2_Constant_Module, ONLY : Zero, One, Pi252 + USE MP2_Parameter_Module, ONLY : MaxLtuv, MaxSgm2 + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD, ThrInt, & + ExpntP, ExpntQ, PX, PY, PZ, QX, QY, QZ + USE Int2_Int2e_Module, ONLY : R0tuv, ExpntPQ1, ExpntPQ2, PQX, PQY, PQZ + USE Int2_Gamma_Module, ONLY : FF +! +! o Generate R-integrals (Hermite integrals) with recurence relation +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL +! + INTEGER :: JJ, IJ, KL, Jtuv, IL, It, Iu, Iv, Mxtuv, MxJtuv, Indtuv0, Indtuv1, Indtuv2 + REAL(8) :: R2PQ, WValue, ExpPQ2, ExpPQj + REAL(8) :: ExpnPQ_IJKL, ExpntPQ1_IJKL, ExpntPQ2_IJKL + REAL(8) :: PQX_IJKL, PQY_IJKL, PQZ_IJKL + REAL(8), ALLOCATABLE :: RJtuv(:,:,:,:) +! + Mxtuv = IAnglA + IAnglB + IAnglC + IAnglD + ! ALLOCATE(RJtuv(NPKL,NPIJ,0:Mxtuv,0:MaxLtuv-1)) + ALLOCATE(RJtuv(0:Mxtuv, NPKL, NPIJ, 0:MaxLtuv-1)) +! +! o Calculate basic auxiliary integrals RJ[000] +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + + ExpnPQ_IJKL = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1_IJKL = ExpntP(IJ) * ExpntQ(KL) / ExpnPQ_IJKL + ExpnPQ_IJKL = ExpntP(IJ) * ExpntQ(KL) * SQRT(ExpnPQ_IJKL) + ExpntPQ2_IJKL = Pi252 / ExpnPQ_IJKL ! Adsorption + + PQX_IJKL = PX(IJ) - QX(KL) + PQY_IJKL = PY(IJ) - QY(KL) + PQZ_IJKL = PZ(IJ) - QZ(KL) + + IF (ABS(ExpntPQ2_IJKL) >= ThrInt) THEN + R2PQ = (PQX_IJKL * PQX_IJKL) + (PQY_IJKL * PQY_IJKL) + (PQZ_IJKL * PQZ_IJKL) + WValue = ExpntPQ1_IJKL * R2PQ + CALL Int2_FFunc(WValue, Mxtuv+1) + ExpPQ2 = - ExpntPQ1_IJKL + ExpPQ2 = ExpPQ2 + ExpPQ2 + ExpPQJ = One + DO JJ = 0, Mxtuv + RJtuv(JJ,KL,IJ,0) = ExpPQJ * FF(JJ+1) * ExpntPQ2_IJKL + ExpPQJ = ExpPQJ * ExpPQ2 + END DO + ELSE + DO JJ = 0, Mxtuv + RJtuv(JJ,KL,IJ,0) = Zero + END DO + END IF + END DO + END DO +! +! o Reculsive scheme for R-integrals +! + DO Jtuv = 1, Mxtuv + MxJtuv = Mxtuv - Jtuv + DO IL = LtuvMin_Car(Jtuv), LtuvMax_Car(Jtuv) + It = Lt(IL) + Iu = Lu(IL) + Iv = Lv(IL) + Indtuv0 = IndLtuv(It,Iu,Iv) +! + IF (It == 1) THEN + Indtuv1 = IndLtuv(It-1,Iu,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQX_IJKL = PX(IJ) - QX(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQX_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (It >= 2) THEN + Indtuv1 = IndLtuv(It-1,Iu,Iv) + Indtuv2 = IndLtuv(It-2,Iu,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQX_IJKL = PX(IJ) - QX(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQX_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) & + & + (It-1) * RJtuv(JJ+1,KL,IJ,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + IF (Iu == 1) THEN + Indtuv1 = IndLtuv(It,Iu-1,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQY_IJKL = PY(IJ) - QY(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQY_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (Iu >= 2) THEN + Indtuv1 = IndLtuv(It,Iu-1,Iv) + Indtuv2 = IndLtuv(It,Iu-2,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQY_IJKL = PY(IJ) - QY(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQY_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) & + & + (Iu-1) * RJtuv(JJ+1,KL,IJ,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + IF (Iv == 1) THEN + Indtuv1 = IndLtuv(It,Iu,Iv-1) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQZ_IJKL = PZ(IJ) - QZ(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQZ_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) + END DO + END DO + END DO + GO TO 100 + ELSE IF (Iv >= 2) THEN + Indtuv1 = IndLtuv(It,Iu,Iv-1) + Indtuv2 = IndLtuv(It,Iu,Iv-2) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + PQZ_IJKL = PZ(IJ) - QZ(KL) ! + DO JJ = 0, MxJtuv + RJtuv(JJ,KL,IJ,Indtuv0) = PQZ_IJKL * RJtuv(JJ+1,KL,IJ,Indtuv1) & + & + (Iv-1) * RJtuv(JJ+1,KL,IJ,Indtuv2) + END DO + END DO + END DO + GO TO 100 + END IF +! + STOP 'Error: Stop in MDInt2_R0tuv' +! + 100 CONTINUE + END DO + END DO +! +! o Store R0-integrals R0[tuv] +! + DO Jtuv = 0, Mxtuv + DO IL = LtuvMin_Car(Jtuv), LtuvMax_Car(Jtuv) + It = Lt(IL) + Iu = Lu(IL) + Iv = Lv(IL) + Indtuv0 = IndLtuv(It,Iu,Iv) + DO IJ = 1, NPIJ + DO KL = 1, NPKL + R0tuv(KL,IJ,Indtuv0) = RJtuv(0,KL,IJ,Indtuv0) + END DO + END DO + END DO + END DO +! + DEALLOCATE(RJtuv) +! + END SUBROUTINE diff --git a/src/mp2/mp2_allocate.f90 b/src/mp2/mp2_allocate.f90 new file mode 100644 index 0000000..b0fe15e --- /dev/null +++ b/src/mp2/mp2_allocate.f90 @@ -0,0 +1,14 @@ + SUBROUTINE MP2_Allocate +! + USE MP2_Module, ONLY : IOff, NBF_Car, DoRI + USE RIMP2_Module, ONLY : NBF_RI +! + IMPLICIT NONE +! + IF (.NOT. DoRI) THEN + ALLOCATE(IOff(NBF_Car)) + ELSE + ALLOCATE(IOff(MAX(NBF_Car, NBF_RI))) + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_basis_allocate.f90 b/src/mp2/mp2_basis_allocate.f90 new file mode 100644 index 0000000..9319479 --- /dev/null +++ b/src/mp2/mp2_basis_allocate.f90 @@ -0,0 +1,47 @@ + SUBROUTINE MP2_Basis_Allocate +! + USE MP2_Basis_Module, ONLY : Centr, Expnt, CCoef, KStart, KAtom, KType, KontG, KLoc_Car, KMin, KMax, & + & Lt, Lu, Lv, IndLtuv, NLtuv_Car, LtuvMin_Car, LtuvMax_Car, KLoc_Sph, NLtuv_Sph, LtuvMin_Sph, LtuvMax_Sph, FacDen, & + & LLShl, ULShl, LLAO_Car, ULAO_Car, LLAO, ULAO, LLChi_Car, ULChi_Car, SphCoef, Spherical + USE MP2_Parameter_Module, ONLY : MaxAtom, MaxPrim, MaxShel, MaxAngl, Maxtuv, MaxLtuv +! + IMPLICIT NONE +! + INTEGER :: LMax +! + ALLOCATE(Centr(3,MaxAtom)) + ALLOCATE(Expnt(MaxPrim)) + ALLOCATE(CCoef(MaxPrim)) + ALLOCATE(KStart(MaxShel)) + ALLOCATE(KAtom(MaxShel)) + ALLOCATE(KType(MaxShel)) + ALLOCATE(KontG(MaxShel)) + ALLOCATE(KLoc_Car(MaxShel)) + ALLOCATE(KLoc_Sph(MaxShel)) + ALLOCATE(KMin(MaxShel)) ! For DRK + ALLOCATE(KMax(MaxShel)) ! For DRK + ALLOCATE(Lt(MaxLtuv)) + ALLOCATE(Lu(MaxLtuv)) + ALLOCATE(Lv(MaxLtuv)) + ALLOCATE(IndLtuv(0:Maxtuv,0:Maxtuv,0:Maxtuv)) + ALLOCATE(NLtuv_Car(0:Maxtuv)) + ALLOCATE(NLtuv_Sph(0:Maxtuv)) + ALLOCATE(LtuvMin_Car(0:Maxtuv)) + ALLOCATE(LtuvMin_Sph(0:Maxtuv)) + ALLOCATE(LtuvMax_Car(0:Maxtuv)) + ALLOCATE(LtuvMax_Sph(0:Maxtuv)) + ALLOCATE(FacDen(0:MaxAngl,0:MaxAngl,0:MaxAngl)) + ALLOCATE(LLShl(MaxAtom)) + ALLOCATE(ULShl(MaxAtom)) + ALLOCATE(LLAO_Car(MaxAtom)) + ALLOCATE(LLAO(MaxAtom)) ! For Sparse + ALLOCATE(ULAO_Car(MaxAtom)) + ALLOCATE(ULAO(MaxAtom)) ! For Sparse + ALLOCATE(LLChi_Car(MaxShel)) + ALLOCATE(ULChi_Car(MaxShel)) + IF (Spherical) THEN + LMax = MAX(MaxAngl, 4) + ALLOCATE(SphCoef(LMax*2+1,(LMax+1)*(LMax+2)/2,0:LMax)) + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_basis_deallocate.f90 b/src/mp2/mp2_basis_deallocate.f90 new file mode 100644 index 0000000..24d810e --- /dev/null +++ b/src/mp2/mp2_basis_deallocate.f90 @@ -0,0 +1,43 @@ + SUBROUTINE MP2_Basis_Deallocate +! + USE MP2_Basis_Module, ONLY : Centr, Expnt, CCoef, KStart, KAtom, KType, KontG, KLoc_Car, KMin, KMax, & + & Lt, Lu, Lv, IndLtuv, NLtuv_Car, LtuvMin_Car, LtuvMax_Car, KLoc_Sph, NLtuv_Sph, LtuvMin_Sph, LtuvMax_Sph, FacDen, & + & LLShl, ULShl, LLAO_Car, ULAO_Car, LLAO, ULAO, LLChi_Car, ULChi_Car, SphCoef, Spherical +! + IMPLICIT NONE +! + DEALLOCATE(Centr) + DEALLOCATE(Expnt) + DEALLOCATE(CCoef) + DEALLOCATE(KStart) + DEALLOCATE(KAtom) + DEALLOCATE(KType) + DEALLOCATE(KontG) + DEALLOCATE(KLoc_Car) + DEALLOCATE(KLoc_Sph) + DEALLOCATE(KMin) ! For DRK + DEALLOCATE(KMax) ! For DRK + DEALLOCATE(Lt) + DEALLOCATE(Lu) + DEALLOCATE(Lv) + DEALLOCATE(IndLtuv) + DEALLOCATE(NLtuv_Car) + DEALLOCATE(NLtuv_Sph) + DEALLOCATE(LtuvMin_Car) + DEALLOCATE(LtuvMin_Sph) + DEALLOCATE(LtuvMax_Car) + DEALLOCATE(LtuvMax_Sph) + DEALLOCATE(FacDen) + DEALLOCATE(LLShl) + DEALLOCATE(ULShl) + DEALLOCATE(LLAO_Car) + DEALLOCATE(LLAO) + DEALLOCATE(ULAO_Car) + DEALLOCATE(ULAO) + DEALLOCATE(LLChi_Car) + DEALLOCATE(ULChi_Car) + IF (Spherical) THEN + DEALLOCATE(SphCoef) + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_basis_module.f90 b/src/mp2/mp2_basis_module.f90 new file mode 100644 index 0000000..a2b3ea0 --- /dev/null +++ b/src/mp2/mp2_basis_module.f90 @@ -0,0 +1,70 @@ + MODULE MP2_Basis_Module +! + CHARACTER(LEN=6), ALLOCATABLE :: CAtom(:) + REAL(8), ALLOCATABLE :: Centr(:,:) + REAL(8), ALLOCATABLE :: ZAtom(:) + REAL(8), ALLOCATABLE :: Expnt(:) + REAL(8), ALLOCATABLE :: CCoef(:) + REAL(8), ALLOCATABLE :: ZAtomNo(:) ! Atomic numbers + INTEGER, ALLOCATABLE :: KStart(:) + INTEGER, ALLOCATABLE :: KAtom(:) + INTEGER, ALLOCATABLE :: KType(:) + INTEGER, ALLOCATABLE :: KontG(:) + INTEGER, ALLOCATABLE :: KLoc_Car(:) + INTEGER, ALLOCATABLE :: KLoc_Sph(:) + INTEGER, ALLOCATABLE :: KMin(:) ! For DRK and PH + INTEGER, ALLOCATABLE :: KMax(:) ! For DRK and PH + INTEGER, ALLOCATABLE :: Lt(:) + INTEGER, ALLOCATABLE :: Lu(:) + INTEGER, ALLOCATABLE :: Lv(:) + INTEGER, ALLOCATABLE :: IndLtuv(:,:,:) + INTEGER, ALLOCATABLE :: NLtuv_Car(:) + INTEGER, ALLOCATABLE :: NLtuv_Sph(:) + INTEGER, ALLOCATABLE :: LtuvMin_Car(:) + INTEGER, ALLOCATABLE :: LtuvMin_Sph(:) + INTEGER, ALLOCATABLE :: LtuvMax_Car(:) + INTEGER, ALLOCATABLE :: LtuvMax_Sph(:) + REAL(8), ALLOCATABLE :: FacDen(:,:,:) + REAL(8), ALLOCATABLE :: SphCoef(:,:,:) + LOGICAL :: NormP + LOGICAL :: NormF +! LLShl(IAtom): Lower shell limit of atom IAtom. + INTEGER, ALLOCATABLE :: LLShl(:) +! UlShl(IAtom): Upper shell limit of atom IAtom. + INTEGER, ALLOCATABLE :: ULShl(:) +! LLAO(IAtom) : Lower AO limit of atom IAtom. + INTEGER, ALLOCATABLE :: LLAO_Car(:) + INTEGER, ALLOCATABLE :: LLAO(:) +! ULAO(IAtom) : Upper AO limit of atom IAtom. + INTEGER, ALLOCATABLE :: ULAO_Car(:) + INTEGER, ALLOCATABLE :: ULAO(:) +! LLChi(IShl) : Lower AO limit from IShl. + INTEGER, ALLOCATABLE :: LLChi_Car(:) +! ULChi(IShl) : Upper AO limit of shell IShl. + INTEGER, ALLOCATABLE :: ULChi_Car(:) +! + CHARACTER(LEN=9) :: GTOType + LOGICAL :: Spherical +! +! NAtom : Number of atoms. + INTEGER :: NAtom +! NShel : Number of shells. + INTEGER :: NShel +! +! o For recurence relation +! + REAL(8), ALLOCATABLE :: Expnt_HRR(:) + REAL(8), ALLOCATABLE :: CCoef_HRR(:) + INTEGER, ALLOCATABLE :: KStart_HRR(:) + INTEGER, ALLOCATABLE :: KAtom_HRR(:) + INTEGER, ALLOCATABLE :: KType_HRR(:) + INTEGER, ALLOCATABLE :: KontG_HRR(:) + INTEGER, ALLOCATABLE :: KLoc_HRR_Car(:) + INTEGER, ALLOCATABLE :: KLoc_HRR_Sph(:) + INTEGER, ALLOCATABLE :: MapShel(:) +! +! o For parallel DFT +! + INTEGER :: MaxAtomBlock +! + END MODULE diff --git a/src/mp2/mp2_constant_module.f90 b/src/mp2/mp2_constant_module.f90 new file mode 100644 index 0000000..c2a51ab --- /dev/null +++ b/src/mp2/mp2_constant_module.f90 @@ -0,0 +1,20 @@ + MODULE MP2_Constant_Module +! +! o Constants +! + REAL(8), PARAMETER :: Zero = 0.0D+00 + REAL(8), PARAMETER :: Half = 0.5D+00 + REAL(8), PARAMETER :: One = 1.0D+00 + REAL(8), PARAMETER :: Two = 2.0D+00 + REAL(8), PARAMETER :: Three = 3.0D+00 + REAL(8), PARAMETER :: Four = 4.0D+00 + REAL(8), PARAMETER :: Eight = 8.0D+00 + REAL(8), PARAMETER :: P12 = 1.2D+00 + REAL(8), PARAMETER :: Pi = 3.14159265358979312D+00 ! Pi = ACOS(-One) + REAL(8), PARAMETER :: Pi32 = 5.56832799683170698D+00 ! Pi32 = Pi * SQRT(Pi) + REAL(8), PARAMETER :: Pi252 = 34.9868366552497179D+00 ! Pi252 = Pi * Pi * SQRT(Pi) * Two + REAL(8), PARAMETER :: Pi212 = 1.1283791670955D+00 + REAL(8), PARAMETER :: RLN10 = 2.30258D+00 + REAL(8), PARAMETER :: Bohr = 1.8897261339212518764104149343425D0 +! + END MODULE diff --git a/src/mp2/mp2_deallocate.f90 b/src/mp2/mp2_deallocate.f90 new file mode 100644 index 0000000..0f976a8 --- /dev/null +++ b/src/mp2/mp2_deallocate.f90 @@ -0,0 +1,9 @@ + SUBROUTINE MP2_Deallocate +! + USE MP2_Module, ONLY : IOff +! + IMPLICIT NONE +! + DEALLOCATE(IOff) +! + END SUBROUTINE diff --git a/src/mp2/mp2_facdens.f90 b/src/mp2/mp2_facdens.f90 new file mode 100644 index 0000000..5d8ceb9 --- /dev/null +++ b/src/mp2/mp2_facdens.f90 @@ -0,0 +1,35 @@ + SUBROUTINE MP2_FacDens +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, FacDen + USE MP2_Parameter_Module, ONLY : MaxAngl +! +! o Make density factors +! + IMPLICIT NONE +! + INTEGER :: IAngl, IL, It, Iu, Iv, NFactor + REAL(8) :: FacD + INTEGER, ALLOCATABLE :: NFacOdd(:) +! + ALLOCATE(NFacOdd(0:MaxAngl)) +! + NFacOdd(0) = 1 + NFactor = -1 + DO IAngl = 1, MaxAngl + NFactor = NFactor + 2 + NFacOdd(IAngl) = NFacOdd(IAngl-1) * NFactor + END DO +! + DO IAngl = 0, MaxAngl + DO IL = LtuvMin_Car(IAngl), LtuvMax_Car(IAngl) + It = Lt(IL) + Iu = Lu(IL) + Iv = Lv(IL) + FacD = DBLE(NFacOdd(IAngl)) / DBLE(NFacOdd(It) * NFacOdd(Iu) * NFacOdd(Iv)) + FacDen(It,Iu,Iv) = SQRT(FacD) + END DO + END DO +! + DEALLOCATE(NFacOdd) +! + END SUBROUTINE diff --git a/src/mp2/mp2_indbasis.f90 b/src/mp2/mp2_indbasis.f90 new file mode 100644 index 0000000..b2afda9 --- /dev/null +++ b/src/mp2/mp2_indbasis.f90 @@ -0,0 +1,42 @@ + SUBROUTINE MP2_IndBasis +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, IndLtuv, NLtuv_Car, NLtuv_Sph, LtuvMin_Car, LtuvMin_Sph, LtuvMax_Car, LtuvMax_Sph + USE MP2_Parameter_Module, ONLY : Maxtuv +! + IMPLICIT NONE +! + INTEGER :: IL, It, Iu, Iv, Ituv +! + NLtuv_Car(0) = 1 + LtuvMin_Car(0) = 1 + LtuvMax_Car(0) = 1 + NLtuv_Sph(0) = 1 + LtuvMin_Sph(0) = 1 + LtuvMax_Sph(0) = 1 + DO IL = 1, Maxtuv + NLtuv_Car(IL) = ((IL + 1) * (IL + 2)) / 2 + LtuvMin_Car(IL) = LtuvMin_Car(IL-1) + NLtuv_Car(IL-1) + LtuvMax_Car(IL) = LtuvMax_Car(IL-1) + NLtuv_Car(IL) + NLtuv_Sph(IL) = IL + IL + 1 + LtuvMin_Sph(IL) = LtuvMin_Sph(IL-1) + NLtuv_Sph(IL-1) + LtuvMax_Sph(IL) = LtuvMax_Sph(IL-1) + NLtuv_Sph(IL) + END DO +! + Ituv = 0 + DO IL = 0, Maxtuv + DO It = Maxtuv, 0, -1 + DO Iu = Maxtuv, 0, -1 + DO Iv = Maxtuv, 0, -1 + IF ((It + Iu + Iv) == IL) THEN + Ituv = Ituv + 1 + Lt(Ituv) = It + Lu(Ituv) = Iu + Lv(Ituv) = Iv + IndLtuv(It,Iu,Iv) = Ituv - 1 + END IF + END DO + END DO + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/mp2_int2_pscreen_allocate.f90 b/src/mp2/mp2_int2_pscreen_allocate.f90 new file mode 100644 index 0000000..b1232f2 --- /dev/null +++ b/src/mp2/mp2_int2_pscreen_allocate.f90 @@ -0,0 +1,10 @@ + SUBROUTINE MP2_Int2_PScreen_Allocate +! + USE MP2_Module, ONLY : SchwInt + USE MP2_Parameter_Module, ONLY : MaxShel +! + IMPLICIT NONE +! + ALLOCATE(SchwInt((MaxShel*(MaxShel+1))/2)) +! + END SUBROUTINE diff --git a/src/mp2/mp2_ioff.f90 b/src/mp2/mp2_ioff.f90 new file mode 100644 index 0000000..1abbb0e --- /dev/null +++ b/src/mp2/mp2_ioff.f90 @@ -0,0 +1,19 @@ + SUBROUTINE MP2_IOff +! + USE MP2_Module, ONLY : DoRI, IOff, NBF_Car + USE RIMP2_Module, ONLY : NBF_RI +! + IMPLICIT NONE +! + INTEGER :: IBF, MBF +! + MBF = NBF_Car + IF (DoRI) THEN + MBF = MAX(NBF_Car, NBF_RI) + END IF +! + DO IBF = 1, MBF + IOff(IBF) = (IBF * (IBF - 1)) / 2 + END DO +! + END SUBROUTINE diff --git a/src/mp2/mp2_main_mpiomp.f90 b/src/mp2/mp2_main_mpiomp.f90 new file mode 100644 index 0000000..ea4f637 --- /dev/null +++ b/src/mp2/mp2_main_mpiomp.f90 @@ -0,0 +1,100 @@ + PROGRAM MP2_Main_MPIOMP +! + USE MP2_Module, ONLY : InCore + USE MP2_Basis_Module, ONLY : Spherical + USE MPI_Module, ONLY : MyRank +! +! o Main MP2 routine +! + IMPLICIT NONE +! + INCLUDE "mpif.h" +! + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd +! +! o Initialize MPI +! + CALL Util_InitMPI(.TRUE.) +! +! o Read MP2 input +! + CALL MP2_Read_Input_MPI +! +! o Determine parameters +! + CALL MP2_MaxParam_MPI + CALL RIMP2_MaxParam_MPI +! +! o Read SCF_Info +! + CALL MP2_Read_SCFInfo_MPI +! +! o Memory allocation +! + CALL MP2_Allocate + CALL MP2_Basis_Allocate + CALL RIMP2_Basis_Allocate +! +! o Determine IOff +! + CALL MP2_IOff +! +! o Make index of basis sets +! + CALL MP2_IndBasis + CALL RIMP2_IndBasis +! +! o Read geometry and basis information +! + CALL MP2_Read_Geom_MPI + CALL MP2_Read_Basis_MPI + CALL RIMP2_Read_Basis_MPI +! +! o Make density factors +! + CALL MP2_FacDens +! +! o Construct spherical Harmonics coefficients +! + IF (Spherical) THEN + CALL MP2_SphCoef + END IF +! +! o RI-MP2 energy calculation +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_Driver )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + IF (InCore) THEN +! +! o In-Core RI-MP2 algorithm +! + CALL RIMP2_Driver_InCore_MPIOMP +! + ELSE +! +! o Semi-Direct RI-MP2 algorithm +! + CALL RIMP2_Driver_SemiDirect_MPIOMP +! + END IF + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_Driver ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Driver ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Memory deallocation +! + CALL MP2_Deallocate + CALL MP2_Basis_Deallocate + CALL RIMP2_Basis_Deallocate +! +! o Finalize MPI +! + CALL Util_FinMPI +! + END PROGRAM diff --git a/src/mp2/mp2_maxparam_mpi.F90 b/src/mp2/mp2_maxparam_mpi.F90 new file mode 100644 index 0000000..f23a8be --- /dev/null +++ b/src/mp2/mp2_maxparam_mpi.F90 @@ -0,0 +1,127 @@ + SUBROUTINE MP2_MaxParam_MPI +! + USE MP2_Module, ONLY : NBF_Car, NBC_Car, MaxContS, Name + USE MP2_Basis_Module, ONLY : Spherical, GTOType + USE MP2_Parameter_Module, ONLY : MaxCont, MaxCont_Sph, MaxCont_Car, MaxConC, MaxConC_Sph, MaxConC_Car, MaxSgmt, MaxSgm2, & + & MaxPrim, MaxAngl, MaxAng2, MaxShel, MaxAtom, Maxtuv, MaxLtuv + USE Int2_Gamma_Module, ONLY : MaxtuvGam + USE MPI_Module, ONLY : MPIIO, IORank, MPI_COMM_IO +! +! o Determine SCF parameters +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=1) :: CAngl + INTEGER :: IAtom, IShel, ICont, IAngl, NShel0, NCont0 + INTEGER :: IErr +! +! o Open Basis file and read Basis information +! + IF (MPIIO) THEN +! + FBuf = TRIM(Name)//".Basis" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + REWIND(IO) +! + READ(IO, *) GTOType + READ(IO, *) ! NormP + READ(IO, *) ! NormF + READ(IO, *) MaxAtom +! + MaxShel = 0 + MaxPrim = 0 + MaxAngl = 0 + MaxSgmt = 1 + MaxCont_Car = 0 + MaxCont_Sph = 0 + DO IAtom = 1, MaxAtom + READ(IO, *) + READ(IO, *) NShel0 + DO IShel = 1, NShel0 + MaxShel = MaxShel + 1 + READ(IO, *) CAngl, NCont0 + MaxSgmt = MAX(MaxSgmt, NCont0) + IF (TRIM(CAngl) == "S") THEN + IAngl = 0 + ELSE IF (TRIM(CAngl) == "P") THEN + IAngl = 1 + ELSE IF (TRIM(CAngl) == "D") THEN + IAngl = 2 + ELSE IF (TRIM(CAngl) == "F") THEN + IAngl = 3 + ELSE IF (TRIM(CAngl) == "G") THEN + IAngl = 4 + ELSE IF (TRIM(CAngl) == "H") THEN + IAngl = 5 + ELSE IF (TRIM(CAngl) == "I") THEN + IAngl = 6 + ELSE IF (TRIM(CAngl) == "K") THEN + IAngl = 7 + ELSE IF (TRIM(CAngl) == "L") THEN + IAngl = 8 + ELSE + CALL Util_AbortMPI('Error: Check IAngl') + END IF + MaxAngl = MAX(MaxAngl, IAngl) + MaxCont_Car = MaxCont_Car + ((IAngl + 1) * (IAngl + 2)) / 2 + MaxCont_Sph = MaxCont_Sph + IAngl + IAngl + 1 + DO ICont = 1, NCont0 + MaxPrim = MaxPrim + 1 + READ(IO, *) + END DO + END DO + END DO +! + CLOSE(IO) +! + END IF +! + CALL MPI_Bcast(GTOType, 9, MPI_CHARACTER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxCont_Sph, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxCont_Car, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxSgmt, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxPrim, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxAngl, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxShel, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxAtom, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) +! + IF (TRIM(GTOType) == 'SPHERICAL') THEN + Spherical = .TRUE. + ELSE IF (TRIM(GTOType) == 'CARTESIAN') THEN + Spherical = .FALSE. + END IF +! + MaxAng2 = MaxAngl * 2 +!NTQC Maxtuv = MaxAngl * 2 + 1 + Maxtuv = MaxAngl * 4 ! For 2e integrals + MaxtuvGam = Maxtuv + 7 + MaxLtuv = ((Maxtuv + 1) * (Maxtuv + 2) * (Maxtuv + 3)) / 6 + MaxSgm2 = MaxSgmt * MaxSgmt + MaxConC_Car = (MaxCont_Car * (MaxCont_Car + 1)) / 2 + MaxConC_Sph = (MaxCont_Sph * (MaxCont_Sph + 1)) / 2 +! + IF (Spherical) THEN + MaxCont = MaxCont_Sph + MaxConC = MaxConC_Sph + ELSE + MaxCont = MaxCont_Car + MaxConC = MaxConC_Car + END IF + NBF_Car = MaxCont_Car + NBC_Car = (NBF_Car * (NBF_Car + 1)) / 2 +! + IF (Spherical) THEN + MaxContS = MaxAngl + MaxAngl + 1 + ELSE + MaxContS = ((MaxAngl + 1) * (MaxAngl + 2)) / 2 + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_mdint2_eri_pscreen_car.f90 b/src/mp2/mp2_mdint2_eri_pscreen_car.f90 new file mode 100644 index 0000000..9a91d93 --- /dev/null +++ b/src/mp2/mp2_mdint2_eri_pscreen_car.f90 @@ -0,0 +1,152 @@ + SUBROUTINE MP2_MDInt2_ERI_PScreen_Car(ISh, JSh, KSh, LSh, NPIJ, NPKL) +! + USE MP2_Module, ONLY : SchwInt + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, LtuvMin_Sph, LtuvMax_Sph, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CContAB, CContCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: ISh, JSh, KSh, LSh, NPIJ, NPKL +! + LOGICAL :: IEqJ, KEqL, Same + INTEGER :: IL1, IL2, IL3, IL4, IL2Temp, IL4Temp + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, IAngl34, MxInd, Ind34, Ind1234 + REAL(8) :: ERI, ERITemp, Factor, Temp, SchwIn + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + IEqJ = (ISh == JSh) + KEqL = (KSh == LSh) + Same = (ISh == KSh) .AND. (JSh == LSh) +! + SchwIn = Zero + IJSh = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) +! + IL2Temp = LtuvMax_Car(IAnglB) + IF (IEqJ) IL2Temp = IL1 + DO IL2 = LtuvMin_Car(IAnglB), IL2Temp + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) +! + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CContAB(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) +! + IL4Temp = LtuvMax_Car(IAnglD) + IF (KEqL) IL4Temp = IL3 + DO IL4 = LtuvMin_Car(IAnglD), IL4Temp + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CContCD(KL,It3,Iu3,Iv3,It4,Iu4,Iv4) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! + SchwIn = MAX(SchwIn, ERI) +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! + SchwInt((ISh*(ISh-1))/2+JSh) = SQRT(SchwIn) +! + END SUBROUTINE diff --git a/src/mp2/mp2_mdint2_eri_pscreen_sph.f90 b/src/mp2/mp2_mdint2_eri_pscreen_sph.f90 new file mode 100644 index 0000000..70cceb9 --- /dev/null +++ b/src/mp2/mp2_mdint2_eri_pscreen_sph.f90 @@ -0,0 +1,236 @@ + SUBROUTINE MP2_MDInt2_ERI_PScreen_Sph(ISh, JSh, KSh, LSh, NPIJ, NPKL) +! + USE MP2_Module, ONLY : SchwInt + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, LtuvMin_Sph, LtuvMax_Sph, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CCoefAB, CCoefCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt + USE Int2_Array_Module, ONLY : ERI_Array, IJKLG + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: ISh, JSh, KSh, LSh, NPIJ, NPKL +! + LOGICAL :: IEqJ, KEqL, Same + INTEGER :: IL1, IL2, IL3, IL4, IL2Temp, IL4Temp + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, N_IJKL, IAngl34, MxInd, Ind34, Ind1234 + INTEGER :: I1, I2, I3, I4, N0, N1, N2, N3, N4, N5, N6, N7 + REAL(8) :: ERI, ERITemp, Factor, Temp, SchwIn + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + IEqJ = (ISh == JSh) + KEqL = (KSh == LSh) + Same = (ISh == KSh) .AND. (JSh == LSh) +! +! o Prepare two-electron integral index +! + N_IJKL = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + I1 = I1 + 1 + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + I2 = I2 + 1 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + I3 = I3 + 1 + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + I4 = I4 + 1 + N_IJKL = N_IJKL + 1 + IJKLG(I1,I2,I3,I4) = N_IJKL + END DO + END DO + END DO + END DO +! + SchwIn = Zero + IJSh = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + I1 = I1 + 1 +! + IL2Temp = LtuvMax_Car(IAnglB) + IF (IEqJ) IL2Temp = IL1 + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), IL2Temp + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + I2 = I2 + 1 + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CCoefAB(IJ) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) + I3 = I3 + 1 +! + IL4Temp = LtuvMax_Car(IAnglD) + IF (KEqL) IL4Temp = IL3 + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), IL4Temp + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) + I4 = I4 + 1 +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CCoefCD(KL) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Store ERI to buffer +! + N0 = IJKLG(I1,I2,I3,I4) + N1 = IJKLG(I2,I1,I3,I4) + N2 = IJKLG(I1,I2,I4,I3) + N3 = IJKLG(I2,I1,I4,I3) + N4 = IJKLG(I3,I4,I1,I2) + N5 = IJKLG(I4,I3,I1,I2) + N6 = IJKLG(I3,I4,I2,I1) + N7 = IJKLG(I4,I3,I2,I1) + ERI_Array(N0) = ERI + IF (IEqJ) ERI_Array(N1) = ERI + IF (KEqL) ERI_Array(N2) = ERI + IF (IEqJ .AND. KEqL) ERI_Array(N3) = ERI + IF (Same) ERI_Array(N4) = ERI + IF (Same .AND. IEqJ) THEN + ERI_Array(N5) = ERI + ERI_Array(N6) = ERI + ERI_Array(N7) = ERI + END IF +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! +! o Cartesian -> Spherical transformation +! + IF (MAX(IAnglA, IAnglB, IAnglC, IAnglD) >= 1) THEN + CALL MDInt2_CarToSph + END IF +! +! o Write ERIs +! + N_IJKL = 0 + IJSh = 0 + DO IL1 = LtuvMin_Sph(IAnglA), LtuvMax_Sph(IAnglA) +! + IL2Temp = LtuvMax_Sph(IAnglB) + DO IL2 = LtuvMin_Sph(IAnglB), IL2Temp + IJSh = IJSh + 1 +! + KLSh = 0 + DO IL3 = LtuvMin_Sph(IAnglC), LtuvMax_Sph(IAnglC) +! + IL4Temp = LtuvMax_Sph(IAnglD) + DO IL4 = LtuvMin_Sph(IAnglD), IL4Temp + KLSh = KLSh + 1 +! + N_IJKL = N_IJKL + 1 + IF ((IEqJ .AND. (IL2 > IL1)) .OR. (KEqL .AND. (IL4 > IL3)) .OR. (Same .AND. (IJSh < KLSh))) CYCLE +! + ERI = ERI_Array(N_IJKL) + SchwIn = MAX(SchwIn, ERI) +! + END DO + END DO + END DO + END DO +! + SchwInt((ISh*(ISh-1))/2+JSh) = SQRT(SchwIn) +! + END SUBROUTINE diff --git a/src/mp2/mp2_mdint2_pscreen_mpiomp.f90 b/src/mp2/mp2_mdint2_pscreen_mpiomp.f90 new file mode 100644 index 0000000..9202f6d --- /dev/null +++ b/src/mp2/mp2_mdint2_pscreen_mpiomp.f90 @@ -0,0 +1,261 @@ + SUBROUTINE MP2_MDInt2_PScreen_MPIOMP +! + USE MP2_Module, ONLY : SchwInt + USE MP2_Basis_Module, ONLY : Expnt, KontG, Spherical, CCoef, KStart, KAtom, NShel, Centr, KType + USE MP2_Constant_Module, ONLY : Zero, Half, Pi252, One, RLN10 + USE MP2_Parameter_Module, ONLY : MaxShel + USE Int2_Module, ONLY : ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ, & + & PX, PY, PZ, QX, QY, QZ, PAX, PAY, PAZ, PBX, PBY, PBZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & CContAB, CContCD, CCoefAB, CCoefCD, PreFactAB, PreFactCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrPrim + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf + USE Int2_Int2e_Module, ONLY : PQX, PQY, PQZ, ExpntPQ1, ExpntPQ2 + USE Int2_Gamma_Module, ONLY : FF, MaxtuvGam +! + IMPLICIT NONE +! + INTEGER :: II, JJ, KK, LL, IJ, KL, I, J, K, L + INTEGER :: ITemp, JTemp, KTemp, LTemp, JPTemp2, LPTemp2 + INTEGER :: IAtomA, IAtomB, IAtomC, IAtomD + INTEGER :: IPrim1, JPrim1, KPrim1, LPrim1, IPrim2, JPrim2, KPrim2, LPrim2 + REAL(8) :: ExpA, ExpB, ExpC, ExpD, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ + REAL(8) :: ACentX, ACentY, ACentZ, BCentX, BCentY, BCentZ + REAL(8) :: CCentX, CCentY, CCentZ, DCentX, DCentY, DCentZ + REAL(8) :: ABCentX, ABCentY, ABCentZ, CDCentX, CDCentY, CDCentZ, R2AB, R2CD + REAL(8) :: ThrFac +! +! o E-coefficients +! + INTEGER :: IJPrim, KLPrim, NPIJ, NPKL + REAL(8) :: ExpKAB, ExpKCD, ExpPQ +! +! o Initialization +! + ThrFac = RLN10 * LOG10(ThrPrim) +! +! o Initialization of SchwInt +! + CALL DCOPY(MaxShel*(MaxShel+1)/2, Zero, 0, SchwInt, 1) +! +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP&PRIVATE(II, IAtomA, ACentX, ACentY, ACentZ, I, IPrim1, IPrim2, ITemp, & +!$OMP& JJ, IAtomB, BCentX, BCentY, BCentZ, J, JPrim1, JPrim2, JTemp, JPTemp2, & +!$OMP& KK, IAtomC, CCentX, CCentY, CCentZ, K, KPrim1, KPrim2, KTemp, & +!$OMP& LL, IAtomD, DCentX, DCentY, DCentZ, L, LPrim1, LPrim2, LTemp, LPTemp2, & +!$OMP& R2AB, IJPrim, ExpA, ExpB, ExpAR2, ExpP, ExpPI, ExpKAB, NPIJ, IJ, & +!$OMP& R2CD, KLPrim, ExpC, ExpD, ExpCR2, ExpQ, ExpQI, ExpKCD, NPKL, KL, & +!$OMP& ABCentX, ABCentY, ABCentZ, CDCentX, CDCentY, CDCentZ, & +!$OMP& ExpnPQ, ExpPQ) +! +! o Allocate memory +! + CALL Int2_Allocate + CALL Int2_ECoef_Allocate + CALL Int2_Int2e_Allocate + CALL Int2_Array_Allocate + ALLOCATE(FF(MaxtuvGam)) +! +!$OMP DO SCHEDULE(DYNAMIC, 1) + DO II = 1, NShel + IAtomA = KAtom(II) + IAnglA = KType(II) + ACentX = Centr(1,IAtomA) + ACentY = Centr(2,IAtomA) + ACentZ = Centr(3,IAtomA) + IPrim1 = KStart(II) + IPrim2 = IPrim1 + KontG(II) - 1 + ITemp = 0 + DO I = IPrim1, IPrim2 + ITemp = ITemp + 1 + ExpntA(ITemp) = Expnt(I) + END DO +! + DO JJ = 1, II + IAtomB = KAtom(JJ) + IAnglB = KType(JJ) + BCentX = Centr(1,IAtomB) + BCentY = Centr(2,IAtomB) + BCentZ = Centr(3,IAtomB) + JPrim1 = KStart(JJ) + JPrim2 = JPrim1 + KontG(JJ) - 1 + JTemp = 0 + DO J = JPrim1, JPrim2 + JTemp = JTemp + 1 + ExpntB(JTemp) = Expnt(J) + END DO +! + ABCentX = ACentX - BCentX + ABCentY = ACentY - BCentY + ABCentZ = ACentZ - BCentZ + R2AB = ABCentX * ABCentX + ABCentY * ABCentY + ABCentZ * ABCentZ + IJPrim = 0 + DO I = IPrim1, IPrim2 + ExpA = ExpntA(I-IPrim1+1) + ExpAR2 = ExpA * R2AB + JPTemp2 = JPrim2 + IF (II == JJ) JPTemp2 = I + DO J = JPrim1, JPTemp2 + ExpB = ExpntB(J-JPrim1+1) + ExpP = ExpA + ExpB + ExpPI = One / ExpP + ExpKAB = - ExpAR2 * ExpB * ExpPI + IF (ExpKAB >= ThrFac) THEN + IJPrim = IJPrim + 1 + PreFactAB(IJPrim) = EXP(ExpKAB) + ExpntP(IJPrim) = ExpP + ExpPHalf(IJPrim) = Half * ExpPI + CCoefAB(IJPrim) = CCoef(I) * CCoef(J) + IF ((II == JJ) .AND. (I /= J)) CCoefAB(IJPrim) = CCoefAB(IJPrim) + CCoefAB(IJPrim) + PX(IJPrim) = (ExpA * ACentX + ExpB * BCentX) * ExpPI + PY(IJPrim) = (ExpA * ACentY + ExpB * BCentY) * ExpPI + PZ(IJPrim) = (ExpA * ACentZ + ExpB * BCentZ) * ExpPI + PAX(IJPrim) = PX(IJPrim) - ACentX + PAY(IJPrim) = PY(IJPrim) - ACentY + PAZ(IJPrim) = PZ(IJPrim) - ACentZ + PBX(IJPrim) = PX(IJPrim) - BCentX + PBY(IJPrim) = PY(IJPrim) - BCentY + PBZ(IJPrim) = PZ(IJPrim) - BCentZ + END IF + END DO + END DO + NPIJ = IJPrim + IF (NPIJ == 0) GO TO 100 +! +! o Normalization +! + CALL Int2_CCont(CCoefAB, CContAB, II, JJ, IAnglA, IAnglB, NPIJ) +! +! o Generate E-coefficients for A and B +! + IF (IAnglA >= IAnglB) THEN + CALL MDInt2_ECoef1(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + ELSE + CALL MDInt2_ECoef2(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + END IF +! + KK = II +! + IAtomC = KAtom(KK) + IAnglC = KType(KK) + CCentX = Centr(1,IAtomC) + CCentY = Centr(2,IAtomC) + CCentZ = Centr(3,IAtomC) + KPrim1 = KStart(KK) + KPrim2 = KPrim1 + KontG(KK) - 1 + KTemp = 0 + DO K = KPrim1, KPrim2 + KTemp = KTemp + 1 + ExpntC(KTemp) = Expnt(K) + END DO +! + LL = JJ +! + IAtomD = KAtom(LL) + IAnglD = KType(LL) + DCentX = Centr(1,IAtomD) + DCentY = Centr(2,IAtomD) + DCentZ = Centr(3,IAtomD) + LPrim1 = KStart(LL) + LPrim2 = LPrim1 + KontG(LL) - 1 + LTemp = 0 + DO L = LPrim1, LPrim2 + LTemp = LTemp + 1 + ExpntD(LTemp) = Expnt(L) + END DO +! + CDCentX = CCentX - DCentX + CDCentY = CCentY - DCentY + CDCentZ = CCentZ - DCentZ + R2CD = CDCentX * CDCentX + CDCentY * CDCentY + CDCentZ * CDCentZ + KLPrim = 0 + DO K = KPrim1, KPrim2 + ExpC = ExpntC(K-KPrim1+1) + ExpCR2 = ExpC * R2CD + LPTemp2 = LPrim2 + IF (KK == LL) LPTemp2 = K + DO L = LPrim1, LPTemp2 + ExpD = ExpntD(L-LPrim1+1) + ExpQ = ExpC + ExpD + ExpQI = One / ExpQ + ExpKCD = - ExpCR2 * ExpD * ExpQI + IF (ExpKCD >= ThrFac) THEN + KLPrim = KLPrim + 1 + PreFactCD(KLPrim) = EXP(ExpKCD) + ExpntQ(KLPrim) = ExpQ + ExpQHalf(KLPrim) = Half * ExpQI + CCoefCD(KLPrim) = CCoef(K) * CCoef(L) + IF ((KK == LL) .AND. (K /= L)) CCoefCD(KLPrim) = CCoefCD(KLPrim) + CCoefCD(KLPrim) + QX(KLPrim) = (ExpC * CCentX + ExpD * DCentX) * ExpQI + QY(KLPrim) = (ExpC * CCentY + ExpD * DCentY) * ExpQI + QZ(KLPrim) = (ExpC * CCentZ + ExpD * DCentZ) * ExpQI + QCX(KLPrim) = QX(KLPrim) - CCentX + QCY(KLPrim) = QY(KLPrim) - CCentY + QCZ(KLPrim) = QZ(KLPrim) - CCentZ + QDX(KLPrim) = QX(KLPrim) - DCentX + QDY(KLPrim) = QY(KLPrim) - DCentY + QDZ(KLPrim) = QZ(KLPrim) - DCentZ + END IF + END DO + END DO + NPKL = KLPrim + IF (NPKL == 0) GO TO 200 +! +! o Normalization +! + CALL Int2_CCont(CCoefCD, CContCD, KK, LL, IAnglC, IAnglD, NPKL) +! +! o Generate E-coefficients for C and D +! + IF (IAnglC >= IAnglD) THEN + CALL MDInt2_ECoef1(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) + ELSE + CALL MDInt2_ECoef2(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) + END IF +! +! o Generate R-integrals +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + ExpPQ = ExpntP(IJ) * ExpntQ(KL) + ExpnPQ = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1(KL,IJ) = ExpPQ / ExpnPQ + ExpnPQ = ExpPQ * SQRT(ExpnPQ) + ExpntPQ2(KL,IJ) = Pi252 / ExpnPQ ! Adsorption + PQX(KL,IJ) = PX(IJ) - QX(KL) + PQY(KL,IJ) = PY(IJ) - QY(KL) + PQZ(KL,IJ) = PZ(IJ) - QZ(KL) + END DO + END DO +! + CALL MDInt2_R0tuv(NPIJ, NPKL) +! +! o Evaluate ERIs +! + IF (Spherical) THEN + CALL MP2_MDInt2_ERI_PScreen_Sph(II, JJ, KK, LL, NPIJ, NPKL) + ELSE + CALL MP2_MDInt2_ERI_PScreen_Car(II, JJ, KK, LL, NPIJ, NPKL) + END IF +! + 200 CONTINUE +! + 100 CONTINUE +! + END DO +! + END DO +!$OMP END DO +! +! o Deallocate memory +! + CALL Int2_Deallocate + CALL Int2_ECoef_Deallocate + CALL Int2_Int2e_Deallocate + CALL Int2_Array_Deallocate + DEALLOCATE(FF) +!$OMP END PARALLEL +! + END SUBROUTINE diff --git a/src/mp2/mp2_module.f90 b/src/mp2/mp2_module.f90 new file mode 100644 index 0000000..b2e8809 --- /dev/null +++ b/src/mp2/mp2_module.f90 @@ -0,0 +1,51 @@ + MODULE MP2_Module +! +! o Module for MO transformation and MP2 calculation +! + CHARACTER(LEN=255) :: Name + LOGICAL :: UHF + LOGICAL :: DoRI + LOGICAL :: InCore + INTEGER :: MP2BatchLv + INTEGER :: NOccBat + INTEGER :: LenOccBat + INTEGER :: NOccBat_per_Proc + INTEGER :: NAlpBet + INTEGER :: NBF + INTEGER :: NBF_Car + INTEGER :: NBC + INTEGER :: NBC_Car + INTEGER :: NMO + INTEGER :: NActOA + INTEGER :: NActOB + INTEGER :: NActVA + INTEGER :: NActVB + INTEGER :: NFrzOA + INTEGER :: NFrzOB + INTEGER :: NFrzVA + INTEGER :: NFrzVB + INTEGER :: MaxContS + INTEGER :: IPrint + INTEGER :: MaxNActO + INTEGER :: NActO(2) + INTEGER :: NActV(2) + INTEGER :: NFrzO(2) + INTEGER :: NFrzV(2) + REAL(8) :: EneMP2 + REAL(8) :: EMP2 + REAL(8) :: ESCSMP2 + REAL(8) :: E1 + REAL(8) :: E2T + REAL(8) :: E2S + REAL(8) :: E2 + REAL(8) :: E2SCS + INTEGER, ALLOCATABLE :: IOff(:) + INTEGER, ALLOCATABLE :: IOccBat(:,:,:) +! +! o Module for the prescreening +! + LOGICAL :: PScreen + REAL(8) :: ThrPre + REAL(8), ALLOCATABLE :: SchwInt(:) +! + END MODULE MP2_Module diff --git a/src/mp2/mp2_normbasis.f90 b/src/mp2/mp2_normbasis.f90 new file mode 100644 index 0000000..caa7846 --- /dev/null +++ b/src/mp2/mp2_normbasis.f90 @@ -0,0 +1,79 @@ + SUBROUTINE MP2_NormBasis(IAngl, K1, K2) +! + USE MP2_Basis_Module, ONLY : CCoef, Expnt, NormP, NormF + USE MP2_Constant_Module, ONLY : Zero, Pi32 +! +! o Normalization of basis sets +! + IMPLICIT NONE +! + INTEGER :: IAngl, K1, K2 +! + REAL(8), PARAMETER :: TM10 = 1.0D-10 + INTEGER :: Ig, Jg, Kg, NFactor + REAL(8) :: EE, EE2, Dum, FacS, FacN +! +!DebugIF (NormP) WRITE(*, 9090) +!DebugIF (NormF) WRITE(*, 9100) +! +! IF (NormP) ... Unnormalization of the primitive functions. +! If contraction coefficients are given in terms of normalized primitive functions, +! change them to go with unnormalized primitives. For D shells, the input coefficients CD +! must be the coefficients corresponding to the normalized primitive X**2 *Exp(-A*R**2). +! +! FacN = (2N-1)!!/(2EE)**N * (Pi/EE)**(3/2) +! + IF (.NOT. NormP) GO TO 100 + DO Ig = K1, K2 + EE = Expnt(Ig) + Expnt(Ig) + FacS = Pi32 / (EE * SQRT(EE)) + FacN = FacS + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + FacN = FacN * DBLE(NFactor) / EE2 + END DO + END IF + CCoef(Ig) = CCoef(Ig) / SQRT(FacN) + END DO +! +! IF (NormF) Normalize the contracted basis functions. +! + 100 CONTINUE + IF (.NOT. NormF) GO TO 200 +! + FacS = Zero + DO Ig = K1, K2 + DO Jg = K1, Ig + EE = Expnt(Ig) + Expnt(Jg) + FacN = EE * SQRT(EE) + Dum = CCoef(Ig) * CCoef(Jg) / FacN + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + Dum = Dum * DBLE(NFactor) / EE2 + END DO + END IF + IF (Ig /= Jg) Dum = Dum + Dum + FacS = FacS + Dum + END DO + END DO +! + DO Ig = K1, K2 + IF (FacS < TM10) THEN + CCoef(Ig) = Zero + ELSE + CCoef(Ig) = CCoef(Ig) / SQRT(FacS * Pi32) + END IF + END DO +! + 200 CONTINUE +! +!9090 FORMAT(1X, 'The contracted primitive functions have been unnormalized') +!9100 FORMAT(1X, 'The contracted basis functions are now normalized to unity') +! + END SUBROUTINE diff --git a/src/mp2/mp2_parameter_module.f90 b/src/mp2/mp2_parameter_module.f90 new file mode 100644 index 0000000..ee537fa --- /dev/null +++ b/src/mp2/mp2_parameter_module.f90 @@ -0,0 +1,22 @@ + MODULE MP2_Parameter_Module +! + INTEGER :: MaxAtom + INTEGER :: MaxPrim + INTEGER :: MaxShel + INTEGER :: MaxAngl + INTEGER :: MaxAng2 + INTEGER :: MaxCont + INTEGER :: MaxCont_Car + INTEGER :: MaxCont_Sph + INTEGER :: MaxConC + INTEGER :: MaxConC_Car + INTEGER :: MaxConC_Sph + INTEGER :: Maxtuv + INTEGER :: MaxLtuv + INTEGER :: MaxSgmt + INTEGER :: MaxSgm2 +! + INTEGER :: MaxPrim_ECP + INTEGER :: MaxAngl_ECP +! + END MODULE diff --git a/src/mp2/mp2_read_basis_mpi.F90 b/src/mp2/mp2_read_basis_mpi.F90 new file mode 100644 index 0000000..a4debd1 --- /dev/null +++ b/src/mp2/mp2_read_basis_mpi.F90 @@ -0,0 +1,170 @@ + SUBROUTINE MP2_Read_Basis_MPI +! + USE MP2_Module, ONLY : Name + USE MP2_Basis_Module, ONLY : Expnt, CCoef, KStart, KAtom, KType, KontG, & + & KMin, KMax, KLoc_Car, KLoc_Sph, NLtuv_Car, NLtuv_Sph, LLShl, ULShl, LLAO_Car, ULAO_Car, LLAO, ULAO, & + & LLChi_Car, ULChi_Car, NAtom, NShel, GTOType, NormF, NormP, Spherical + USE MPI_Module, ONLY : MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: MinF(0:4) = (/ 1, 2, 5, 11, 21/) ! For DRK + INTEGER, PARAMETER :: MaxF(0:4) = (/ 1, 4, 10, 20, 35/) ! For DRK + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=1) :: CAngl + INTEGER :: IAtom, IShel, ICont, IPrim, IAngl, ILoc_Car, ILoc_Sph, JAtom, NShel0, NCont0 + INTEGER :: IErr +! +! o Open Basis file and read Basis information +! + IF (MPIIO) THEN +! + FBuf = TRIM(Name)//".Basis" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + REWIND(IO) +! + READ(IO, *) GTOType + READ(IO, *) NormP + READ(IO, *) NormF + READ(IO, *) NAtom +! + NShel = 0 + IPrim = 0 + ILoc_Car = 0 + ILoc_Sph = 0 + DO IAtom = 1, NAtom + READ(IO, *) + READ(IO, *) NShel0 + IF (IAtom == 1) THEN + LLShl(1) = 1 + ULShl(1) = NShel0 + ELSE + LLShl(IAtom) = ULShl(IAtom-1) + 1 + ULShl(IAtom) = ULShl(IAtom-1) + NShel0 + END IF + DO IShel = 1, NShel0 + NShel = NShel + 1 + READ(IO, *) CAngl, NCont0 + IF (TRIM(CAngl) == "S") THEN + IAngl = 0 + ELSE IF (TRIM(CAngl) == "P") THEN + IAngl = 1 + ELSE IF (TRIM(CAngl) == "D") THEN + IAngl = 2 + ELSE IF (TRIM(CAngl) == "F") THEN + IAngl = 3 + ELSE IF (TRIM(CAngl) == "G") THEN + IAngl = 4 + ELSE IF (TRIM(CAngl) == "H") THEN + IAngl = 5 + ELSE IF (TRIM(CAngl) == "I") THEN + IAngl = 6 + ELSE IF (TRIM(CAngl) == "K") THEN + IAngl = 7 + ELSE IF (TRIM(CAngl) == "L") THEN + IAngl = 8 + ELSE + CALL Util_AbortMPI('Error: Check IAngl') + END IF + KStart(NShel) = IPrim + 1 + KAtom(NShel) = IAtom + KType(NShel) = IAngl + KontG(NShel) = NCont0 + KLoc_Car(NShel) = ILoc_Car + ILoc_Car = ILoc_Car + NLtuv_Car(IAngl) + KLoc_Sph(NShel) = ILoc_Sph + ILoc_Sph = ILoc_Sph + NLtuv_Sph(IAngl) + KMin(NShel) = MinF(IAngl) + KMax(NShel) = MaxF(IAngl) + LLChi_Car(NShel) = KLoc_Car(NShel) + 1 + ULChi_Car(NShel) = ILoc_Car + DO ICont = 1, NCont0 + IPrim = IPrim + 1 + READ(IO, *) Expnt(IPrim), CCoef(IPrim) + END DO +! +! o Normalization of basis sets +! + CALL MP2_NormBasis(IAngl, KStart(NShel), IPrim) +! + END DO + END DO +! + CLOSE(IO) +! + END IF +! + CALL MPI_Bcast(NormP, 1, MPI_LOGICAL, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NormF, 1, MPI_LOGICAL, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NAtom, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NShel, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KAtom, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KType, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KStart, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KType, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KontG, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KMin, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KMax, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KLoc_Car, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KLoc_Sph, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(LLChi_Car, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(ULChi_Car, NShel, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(LLShl, NAtom, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(ULShl, NAtom, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(IPrim, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(Expnt, IPrim, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(CCoef, IPrim, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + ULAO_Car(1) = 0 + JAtom = 0 + DO IShel = 1, NShel + IAtom = KAtom(IShel) + IAngl = KType(IShel) + IF (IAtom == JAtom) THEN + ULAO_Car(IAtom) = ULAO_Car(IAtom) + NLtuv_Car(IAngl) + ELSE IF ((IAtom /= JAtom) .AND. (IAtom /= 1)) THEN + JAtom = JAtom + 1 + LLAO_Car(IAtom) = ULAO_Car(IAtom-1) + 1 + ULAO_Car(IAtom) = ULAO_Car(IAtom-1) + NLtuv_Car(IAngl) + ELSE IF ((IAtom /= JAtom) .AND. (IAtom == 1)) THEN + JAtom = JAtom + 1 + LLAO_Car(1) = 1 + ULAO_Car(1) = ULAO_Car(1) + NLtuv_Car(IAngl) + ELSE + CALL Util_AbortMPI('Error: Stop in MP2_Read_Basis') + END IF + END DO +! + IF (Spherical) THEN + ULAO(1) = 0 + JAtom = 0 + DO IShel = 1, NShel + IAtom = KAtom(IShel) + IAngl = KType(IShel) + IF (IAtom == JAtom) THEN + ULAO(IAtom) = ULAO(IAtom) + NLtuv_Sph(IAngl) + ELSE IF ((IAtom /= JAtom) .AND. (IAtom /= 1)) THEN + JAtom = JAtom + 1 + LLAO(IAtom) = ULAO(IAtom-1) + 1 + ULAO(IAtom) = ULAO(IAtom-1) + NLtuv_Sph(IAngl) + ELSE IF ((IAtom /= JAtom) .AND. (IAtom == 1)) THEN + JAtom = JAtom + 1 + LLAO(1) = 1 + ULAO(1) = ULAO(1) + NLtuv_Sph(IAngl) + ELSE + CALL Util_AbortMPI('Error: Stop in MP2_Read_Basis') + END IF + END DO + ELSE + LLAO(:) = LLAO_Car(:) + ULAO(:) = ULAO_Car(:) + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_read_geom_mpi.F90 b/src/mp2/mp2_read_geom_mpi.F90 new file mode 100644 index 0000000..8202443 --- /dev/null +++ b/src/mp2/mp2_read_geom_mpi.F90 @@ -0,0 +1,38 @@ + SUBROUTINE MP2_Read_Geom_MPI +! + USE MP2_Module, ONLY : Name + USE MP2_Basis_Module, ONLY : Centr, NAtom + USE MPI_Module, ONLY : MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=6) :: CAtm + INTEGER :: IAtom + INTEGER :: IErr + REAL(8) :: ZAtm, ZAtmNo +! +! o Open Geom file and read Geom information +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".Geom" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + REWIND(IO) + READ(IO, *) NAtom + DO IAtom = 1, NAtom + READ(IO, *) CAtm, Centr(1:3,IAtom), ZAtm, ZAtmNo + END DO + CLOSE(IO) + END IF +! + CALL MPI_Bcast(NAtom, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(Centr, 3*NAtom, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + END SUBROUTINE diff --git a/src/mp2/mp2_read_input_mpi.F90 b/src/mp2/mp2_read_input_mpi.F90 new file mode 100644 index 0000000..bb1090f --- /dev/null +++ b/src/mp2/mp2_read_input_mpi.F90 @@ -0,0 +1,94 @@ + SUBROUTINE MP2_Read_Input_MPI +! + USE MP2_Module, ONLY : MP2BatchLv, DoRI, InCore, NBF, NMO, NActOA, NActOB, NActVA, NActVB, & + & NFrzOA, NFrzOB, NFrzVA, NFrzVB, E1, Name, IPrint + USE MP2_Constant_Module, ONLY : Zero + USE MPI_Module, ONLY : MyRank, MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=6) :: MP2Type + CHARACTER(LEN=9) :: OrthType + INTEGER :: IErr +! + NAMELIST /Prefix/ Name + NAMELIST /MP2/ MP2Type, NFrzOA, NFrzOB, NFrzVA, NFrzVB, MP2BatchLv, InCore, IPrint +! + Name = 'ntchem' + MP2Type = 'RIMP2' + OrthType = 'Cholesky' ! 'Canonical' + NFrzOA = 0 + NFrzOB = 0 + NFrzVA = 0 + NFrzVB = 0 + MP2BatchLv = 0 + IPrint = 0 + DoRI = .TRUE. + InCore = .TRUE. +! + E1 = Zero +! + IF (MPIIO) THEN +! + OPEN(UNIT=IO, FILE='INPUT', STATUS='OLD', ACCESS='SEQUENTIAL') +! +! o Read NAMELIST Prefix +! + REWIND(IO) + READ(IO, Prefix, END=8000, ERR=8000) + GO TO 8010 + 8000 CONTINUE + 8010 CONTINUE +! +! o Read NAMELIST MP2 +! + REWIND(IO) + READ(IO, MP2, END=9000, ERR=9000) + GO TO 9010 + + 9000 CONTINUE + CALL Util_AbortMPI('Error: Check NAMELIST MP2') + 9010 CONTINUE +! + CLOSE(IO) +! + END IF +! + CALL MPI_Bcast(Name, 255, MPI_CHARACTER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MP2Type, 6, MPI_CHARACTER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(OrthType, 9, MPI_CHARACTER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NFrzOA, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NFrzOB, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NFrzVA, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NFrzVB, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MP2BatchLv, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(InCore, 1, MPI_LOGICAL, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(IPrint, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) +! +! o Choose MP2Type +! + MP2Type = 'RIMP2' + CALL Util_TransChar(MP2Type, 6) + IF ((TRIM(MP2Type) == 'RI') .OR. (TRIM(MP2Type) == 'RIMP2')) DoRI = .TRUE. +! +! o Choose OrthType +! + OrthType = 'CHOLESKY' + CALL Util_TransChar(OrthType, 9) + IF (TRIM(OrthType) == '') OrthType = 'CHOLESKY' +! + IF (MyRank == 0) THEN + WRITE(*, *) 'o MP2Type = ', TRIM(MP2Type) + WRITE(*, *) 'o OrthType = ', TRIM(OrthType) + WRITE(*, *) 'o InCore = ', InCore + WRITE(*, *) 'o Name = ', TRIM(Name) + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_read_scfinfo_mpi.F90 b/src/mp2/mp2_read_scfinfo_mpi.F90 new file mode 100644 index 0000000..e0619e0 --- /dev/null +++ b/src/mp2/mp2_read_scfinfo_mpi.F90 @@ -0,0 +1,84 @@ + SUBROUTINE MP2_Read_SCFInfo_MPI +! + USE MP2_Module, ONLY : DoRI, UHF, NAlpBet, NBF, NBC, NMO, & + & NActOA, NActOB, NActVA, NActVB, NFrzOA, NFrzOB, NFrzVA, NFrzVB, & + & NActO, NActV, NFrzO, NFrzV, Name + USE RIMP2_Module, ONLY : NBF_RI + USE MP2_Parameter_Module, ONLY : MaxCont + USE MPI_Module, ONLY : MyRank, MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + INTEGER :: NOccA, NOccB, NVirA, NVirB + INTEGER :: IErr +! +! o Read SCF information +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".SCF_Info" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + REWIND(IO) + READ(IO, *) UHF, NBF, NMO, NOccA, NOccB + CLOSE(IO) + END IF +! + CALL MPI_Bcast(UHF, 1, MPI_LOGICAL, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NBF, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NMO, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NOccA, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(NOccB, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) +! +! WRITE(*, *) UHF, NBF, NMO, NOccA, NOccB + IF (NBF /= MaxCont) THEN + CALL Util_AbortMPI('Error: Check NBF') + END IF +! + NAlpBet = 1 + IF (UHF) NAlpBet = 2 +! + NBC = (NBF * (NBF + 1)) / 2 + NVirA = NMO - NOccA + NVirB = NMO - NOccB + NActOA = NOccA - NFrzOA + NActOB = NOccB - NFrzOB + NActVA = NVirA - NFrzVA + NActVB = NVirB - NFrzVB +! + NActO(1) = NActOA + NActO(2) = NActOB + NActV(1) = NActVA + NActV(2) = NActVB + NFrzO(1) = NFrzOA + NFrzO(2) = NFrzOB + NFrzV(1) = NFrzVA + NFrzV(2) = NFrzVB +! + IF (MyRank == 0) THEN + WRITE(*, *) 'o NBF = ', NBF + WRITE(*, *) 'o NMO = ', NMO + WRITE(*, *) 'o NOccA = ', NOccA + WRITE(*, *) 'o NOccB = ', NOccB + WRITE(*, *) 'o NVirA = ', NVirA + WRITE(*, *) 'o NVirB = ', NVirB + WRITE(*, *) 'o NActOA = ', NActOA + WRITE(*, *) 'o NActOB = ', NActOB + WRITE(*, *) 'o NActVA = ', NActVA + WRITE(*, *) 'o NActVB = ', NActVB + WRITE(*, *) 'o NFrzOA = ', NFrzOA + WRITE(*, *) 'o NFrzOB = ', NFrzOB + WRITE(*, *) 'o NFrzVA = ', NFrzVA + WRITE(*, *) 'o NFrzVB = ', NFrzVB + IF (DoRI) THEN + WRITE(*, *) 'o NBF_RI = ', NBF_RI + END IF + END IF +! + END SUBROUTINE diff --git a/src/mp2/mp2_sphcoef.f90 b/src/mp2/mp2_sphcoef.f90 new file mode 100644 index 0000000..f306e17 --- /dev/null +++ b/src/mp2/mp2_sphcoef.f90 @@ -0,0 +1,118 @@ + SUBROUTINE MP2_SphCoef +! + USE MP2_Basis_Module, ONLY : Spherical, SphCoef + USE MP2_Parameter_Module, ONLY : MaxAngl + USE MP2_Constant_Module, ONLY : Zero, One +! + IMPLICIT NONE +! + INTEGER :: LMax, L, LL + INTEGER :: I, M + INTEGER :: IPX1, IPY1, IPZ1, IPY2, IPZ2, IPX2 + INTEGER :: IX, IY, IZ + REAL(8) :: Denom, PreFac, Arg + REAL(8) :: Temp1, Temp2 +! + LMax = 4 + IF (Spherical) LMax = MAX(MaxAngl, LMax) +! +! o Initialization +! + SphCoef(:,:,:) = Zero +! +! o s coefficients +! + SphCoef(1,1,0) = One + IF (LMax == 0) RETURN +! +! o p coefficients +! + SphCoef(1,2,1) = One + SphCoef(2,3,1) = One + SphCoef(3,1,1) = One + IF (LMax == 1) GO TO 100 +! +! o d coefficients +! +! SphCoef(1,2,2) = Sqrt3 +! SphCoef(2,5,2) = Sqrt3 +! SphCoef(3,1,2) = -Half +! SphCoef(3,4,2) = -Half +! SphCoef(3,6,2) = One +! SphCoef(4,3,2) = Sqrt3 +! SphCoef(5,1,2) = Half * Sqrt3 +! SphCoef(5,4,2) = -Half * Sqrt3 +! +! o Higher than d +! + DO LL = 2, LMax + L = LL - 1 + Arg = DBLE(L + L + 1) / DBLE(L + L + 2) + PreFac = SQRT(Arg) +! + I = 0 + DO IX = L, 0, -1 + DO IY = (L - IX), 0, -1 + IZ = L - IX - IY + I = I + 1 + IPX1 = I + IPY1 = I + (L - IX + 1) ! Increase 1 Y + IPZ1 = I + (L - IX + 2) ! Increase 1 Z + Temp1 = PreFac * SphCoef(L+L+1,I,L) + Temp2 = PreFac * SphCoef(1,I,L) +! +! --- Diagonal recurrence --- +! + SphCoef(LL+LL+1,IPX1,LL) = SphCoef(LL+LL+1,IPX1,LL) + Temp1 + SphCoef(LL+LL+1,IPY1,LL) = SphCoef(LL+LL+1,IPY1,LL) - Temp2 +! + SphCoef(1,IPY1,LL) = SphCoef(1,IPY1,LL) + Temp1 + SphCoef(1,IPX1,LL) = SphCoef(1,IPX1,LL) + Temp2 +! +! --- Vertical recurrence (1) --- +! + DO M = (-LL + 1), (LL - 1) + Denom = SQRT(DBLE((L + M + 1) * (L - M + 1))) + SphCoef(LL+M+1,IPZ1,LL) = SphCoef(LL+M+1,IPZ1,LL) + (DBLE(L + L + 1) / Denom) * SphCoef(L+M+1,I,L) + END DO +! + END DO ! IY + END DO ! IX +! +! --- Vertical recurrence (2) --- +! + I = 0 + DO IX = (L - 1), 0, -1 + DO IY = (L - 1 - IX), 0, -1 + IZ = L - 1 - IX - IY + I = I + 1 + IPX2 = I + IPY2 = I + (L - 1 - IX + 1) + (L - 1 - IX + 2) ! Increase 2 Y + IPZ2 = I + (L - 1 - IX + 2) + (L - 1 - IX + 3) ! Increase 2 Z +! + DO M = (-LL + 1), (LL - 1) + IF ((L + M) /= 0) THEN + Arg = DBLE((L + M) * (L - M)) / DBLE((L + M + 1) * (L - M + 1)) + PreFac = SQRT(Arg) + Temp1 = PreFac * SphCoef(L+M,I,L-1) + SphCoef(LL+M+1,IPX2,LL) = SphCoef(LL+M+1,IPX2,LL) - Temp1 + SphCoef(LL+M+1,IPY2,LL) = SphCoef(LL+M+1,IPY2,LL) - Temp1 + SphCoef(LL+M+1,IPZ2,LL) = SphCoef(LL+M+1,IPZ2,LL) - Temp1 + END IF + END DO ! M +! + END DO ! IY + END DO ! IX +! + END DO ! LL +! + 100 CONTINUE +! +! o p-1, p0, p+1 -> px, py, pz +! + SphCoef(:,:,1) = Zero + SphCoef(1,1,1) = One + SphCoef(2,2,1) = One + SphCoef(3,3,1) = One +! + END SUBROUTINE diff --git a/src/mp2/riint2_mdint2_ccont.f90 b/src/mp2/riint2_mdint2_ccont.f90 new file mode 100644 index 0000000..767384a --- /dev/null +++ b/src/mp2/riint2_mdint2_ccont.f90 @@ -0,0 +1,30 @@ + SUBROUTINE RIInt2_MDInt2_CCont(CCont, CCont12, IAngl, JAngl, NPrim) +! + USE MP2_Basis_Module, ONLY : Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, FacDen + USE MP2_Parameter_Module, ONLY : MaxAngl, MaxSgm2 +! + IMPLICIT NONE +! + INTEGER :: IAngl, JAngl, NPrim + REAL(8) :: CCont(MaxSgm2) + REAL(8) :: CCont12(MaxSgm2,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl,0:MaxAngl) +! + INTEGER :: IJ, IL1, IL2, It1, Iu1, Iv1, It2, Iu2, Iv2 + REAL(8) :: FacDen12 +! + DO IL1 = LtuvMin_Car(IAngl), LtuvMax_Car(IAngl) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + DO IL2 = LtuvMin_Car(JAngl), LtuvMax_Car(JAngl) + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + FacDen12 = FacDen(It1,Iu1,Iv1) + DO IJ = 1, NPrim + CCont12(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) = CCont(IJ) * FacDen12 + END DO + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/riint2_module.f90 b/src/mp2/riint2_module.f90 new file mode 100644 index 0000000..8da96e4 --- /dev/null +++ b/src/mp2/riint2_module.f90 @@ -0,0 +1,5 @@ + MODULE RIInt2_Module +! + REAL(8) :: ThrRI +! + END MODULE diff --git a/src/mp2/rimp2_basis_allocate.f90 b/src/mp2/rimp2_basis_allocate.f90 new file mode 100644 index 0000000..a9915ea --- /dev/null +++ b/src/mp2/rimp2_basis_allocate.f90 @@ -0,0 +1,22 @@ + SUBROUTINE RIMP2_Basis_Allocate +! + USE RIMP2_Basis_Module, ONLY : Expnt_RI, CCoef_RI, KStart_RI, KAtom_RI, KType_RI, KontG_RI, KLoc_RI_Car, KLoc_RI_Sph, & + & KMin_RI, KMax_RI, NLtuv_RI_Car, NLtuv_RI_Sph + USE RIMP2_Parameter_Module, ONLY : MaxPrim_RI, MaxShel_RI, Maxtuv_RI +! + IMPLICIT NONE +! + ALLOCATE(Expnt_RI(MaxPrim_RI)) + ALLOCATE(CCoef_RI(MaxPrim_RI)) + ALLOCATE(KStart_RI(MaxShel_RI)) + ALLOCATE(KAtom_RI(MaxShel_RI)) + ALLOCATE(KType_RI(MaxShel_RI)) + ALLOCATE(KontG_RI(MaxShel_RI)) + ALLOCATE(KLoc_RI_Car(MaxShel_RI)) + ALLOCATE(KLoc_RI_Sph(MaxShel_RI)) + ALLOCATE(KMin_RI(MaxShel_RI)) ! For DRK + ALLOCATE(KMax_RI(MaxShel_RI)) ! For DRK + ALLOCATE(NLtuv_RI_Car(0:Maxtuv_RI)) + ALLOCATE(NLtuv_RI_Sph(0:Maxtuv_RI)) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_basis_deallocate.f90 b/src/mp2/rimp2_basis_deallocate.f90 new file mode 100644 index 0000000..a7bb534 --- /dev/null +++ b/src/mp2/rimp2_basis_deallocate.f90 @@ -0,0 +1,21 @@ + SUBROUTINE RIMP2_Basis_Deallocate +! + USE RIMP2_Basis_Module, ONLY : Expnt_RI, CCoef_RI, KStart_RI, KAtom_RI, KType_RI, KontG_RI, KLoc_RI_Car, KLoc_RI_Sph, & + & KMin_RI, KMax_RI, NLtuv_RI_Car, NLtuv_RI_Sph +! + IMPLICIT NONE +! + DEALLOCATE(Expnt_RI) + DEALLOCATE(CCoef_RI) + DEALLOCATE(KStart_RI) + DEALLOCATE(KAtom_RI) + DEALLOCATE(KType_RI) + DEALLOCATE(KontG_RI) + DEALLOCATE(KLoc_RI_Car) + DEALLOCATE(KLoc_RI_Sph) + DEALLOCATE(KMin_RI) ! For DRK + DEALLOCATE(KMax_RI) ! For DRK + DEALLOCATE(NLtuv_RI_Car) + DEALLOCATE(NLtuv_RI_Sph) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_basis_module.f90 b/src/mp2/rimp2_basis_module.f90 new file mode 100644 index 0000000..b375852 --- /dev/null +++ b/src/mp2/rimp2_basis_module.f90 @@ -0,0 +1,30 @@ + MODULE RIMP2_Basis_Module +! + INTEGER :: NShel_RI +! + INTEGER, ALLOCATABLE :: KStart_RI(:) + INTEGER, ALLOCATABLE :: KAtom_RI(:) + INTEGER, ALLOCATABLE :: KType_RI(:) + INTEGER, ALLOCATABLE :: KontG_RI(:) + INTEGER, ALLOCATABLE :: KLoc_RI_Car(:) + INTEGER, ALLOCATABLE :: KLoc_RI_Sph(:) + INTEGER, ALLOCATABLE :: KMin_RI(:) ! For DRK + INTEGER, ALLOCATABLE :: KMax_RI(:) ! For DRK + INTEGER, ALLOCATABLE :: NLtuv_RI_Car(:) + INTEGER, ALLOCATABLE :: NLtuv_RI_Sph(:) + REAL(8), ALLOCATABLE :: Expnt_RI(:) + REAL(8), ALLOCATABLE :: CCoef_RI(:) +! +! o For recurence relation +! + INTEGER, ALLOCATABLE :: KStart_RI_HRR(:) + INTEGER, ALLOCATABLE :: KAtom_RI_HRR(:) + INTEGER, ALLOCATABLE :: KType_RI_HRR(:) + INTEGER, ALLOCATABLE :: KontG_RI_HRR(:) + INTEGER, ALLOCATABLE :: KLoc_RI_HRR(:) + INTEGER, ALLOCATABLE :: KLoc_RI_HRR_Sph(:) + INTEGER, ALLOCATABLE :: MapShel_RI(:) + REAL(8), ALLOCATABLE :: Expnt_RI_HRR(:) + REAL(8), ALLOCATABLE :: CCoef_RI_HRR(:) +! + END MODULE diff --git a/src/mp2/rimp2_deallocate.f90 b/src/mp2/rimp2_deallocate.f90 new file mode 100644 index 0000000..f184d06 --- /dev/null +++ b/src/mp2/rimp2_deallocate.f90 @@ -0,0 +1,9 @@ + SUBROUTINE RIMP2_Deallocate +! + USE MP2_Module, ONLY : IOccBat +! + IMPLICIT NONE +! + DEALLOCATE(IOccBat) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_driver_incore_mpiomp.F90 b/src/mp2/rimp2_driver_incore_mpiomp.F90 new file mode 100644 index 0000000..9a8b86b --- /dev/null +++ b/src/mp2/rimp2_driver_incore_mpiomp.F90 @@ -0,0 +1,125 @@ + SUBROUTINE RIMP2_Driver_InCore_MPIOMP +! + USE MP2_Module, ONLY : IOccBat, LenOccBat, NOccBat_per_Proc, NActO, NActV + USE RIMP2_Module, ONLY : NBF_RI, RIInt3c2a, RIInt3c2b, RIInt3c3a, RIInt3c3b + USE MP2_Basis_Module, ONLY : Spherical, LtuvMin_Car, LtuvMin_Sph, LtuvMax_Car, LtuvMax_Sph + USE RIMP2_Basis_Module, ONLY : NShel_RI, KType_RI + USE MPI_Module, ONLY : NProcs, MyRank, NProcsMat, MyRankMat, NProcsMO, MyRankMO +! +! o Driver subroutine for RI-MP2 energy evaluation +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER :: LenOccBat_per_Proc, NBF_RI_per_ProcMat + INTEGER :: KK, KBF_RI, NK, IAnglC + INTEGER :: IErr + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd +! +! o Obtaining RI-MP2 batch infomation and memory allocation +! + CALL RIMP2_Get_BatchInfo_MPI +! +! o Initialization of the RI integral evaluation +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIInt2_Initial )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Int2_Initial_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIInt2_Initial ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Initial ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Construction of (ia|P) integrals +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_Tran3c1 )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +! + KBF_RI = 0 +!MPI parallel + DO KK = 1, NShel_RI + IF (MOD(KK, NProcsMO) /= MyRankMO) CYCLE +!MPI parallel +! + IAnglC = KType_RI(KK) + IF (Spherical) THEN + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IAnglC) + 1 + ELSE + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + KBF_RI = KBF_RI + NK +! + END DO + ALLOCATE(RIInt3c2a(NActO(1)*NActV(1),KBF_RI)) + + ! test + RIInt3c2a(:,:) = 0.0 +! + CALL RIMP2_Tran3c1_InCore_V_MPIOMP + CALL MPI_Barrier(MPI_COMM_WORLD, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_Tran3c1 ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Tran3c1 ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Construction of (ia|Q) integrals +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_Tran3c2 )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +! + LenOccBat_per_Proc = LenOccBat * NOccBat_per_Proc + NBF_RI_per_ProcMat = NBF_RI / NProcsMat + if (MOD(NBF_RI, NProcsMat) > MyRankMat) then + NBF_RI_per_ProcMat = NBF_RI_per_ProcMat + 1 + end if + ALLOCATE(RIInt3c3a(NBF_RI_per_ProcMat*NActO(1),LenOccBat_per_Proc)) + CALL RIMP2_Tran3c2_InCore_V_MPIOMP + CALL MPI_Barrier(MPI_COMM_WORLD, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_Tran3c2 ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Tran3c2 ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Finalization of the RI integral evaluation +! + CALL RIMP2_RIInt2_Final_MPIOMP + DEALLOCATE(RIInt3c2a) +! +! o Construction of (ia|jb) integrals and evaluation of MP2 correlation energy +! o RMP2 case +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_RMP2Energy)")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_RMP2Energy_InCore_V_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_RMP2Energy) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_RMP2Energy) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Memory deallocation +! + DEALLOCATE(RIInt3c3a) + DEALLOCATE(IOccBat) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_driver_semidirect_mpiomp.F90 b/src/mp2/rimp2_driver_semidirect_mpiomp.F90 new file mode 100644 index 0000000..3727287 --- /dev/null +++ b/src/mp2/rimp2_driver_semidirect_mpiomp.F90 @@ -0,0 +1,89 @@ + SUBROUTINE RIMP2_Driver_SemiDirect_MPIOMP +! + USE MPI_Module, ONLY : NProcs, MyRank +! +! o Driver subroutine for RI-MP2 energy evaluation +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER :: IErr + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd +! +! o Obtaining RI-MP2 batch infomation and memory allocation +! + CALL RIMP2_Get_BatchInfo_MPI +! +! o Initialization of the RI integral evaluation +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIInt2_Initial )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Int2_Initial_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIInt2_Initial ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Initial ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Construction of (ia|P) integrals +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_Tran3c1 )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Tran3c1_SemiDirect_V_MPIOMP + CALL MPI_Barrier(MPI_COMM_WORLD, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_Tran3c1 ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Tran3c1 ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Construction of (ia|Q) integrals +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_Tran3c2 )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Tran3c2_SemiDirect_V_MPIOMP + CALL MPI_Barrier(MPI_COMM_WORLD, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_Tran3c2 ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_Tran3c2 ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Finalization of the RI integral evaluation +! + CALL RIMP2_RIInt2_Final_MPIOMP +! +! o Construction of (ia|jb) integrals and evaluation of MP2 correlation energy! +! o RMP2 case +! + IF (MyRank == 0) THEN + PRINT '(" ... Enter (RIMP2_RMP2Energy)")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_RMP2Energy_SemiDirect_V_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ... CPU time (RIMP2_RMP2Energy) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ... WALL time (RIMP2_RMP2Energy) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! +! o Memory deallocation +! + CALL RIMP2_Deallocate +! + END SUBROUTINE diff --git a/src/mp2/rimp2_get_batchinfo_mpi.f90 b/src/mp2/rimp2_get_batchinfo_mpi.f90 new file mode 100644 index 0000000..e96909a --- /dev/null +++ b/src/mp2/rimp2_get_batchinfo_mpi.f90 @@ -0,0 +1,74 @@ + SUBROUTINE RIMP2_Get_BatchInfo_MPI +! + USE MP2_Module, ONLY : MP2BatchLv, NOccBat, LenOccBat, IOccBat, NOccBat_per_Proc, UHF, NAlpBet, NActO, NActV + USE MPI_Module, ONLY : NProcsMO, MyRank +! + IMPLICIT NONE +! + INTEGER :: MXNActO, ModNActO, LenOccBat0 + INTEGER :: IAlpBet, IiBat, IiBat_Proc, IBgn + INTEGER :: Irank, Icnt +! + IF ((Mod(NProcsMO, 2) == 0) .AND. (MP2BatchLv == 0)) THEN + MP2BatchLv = 1 + END IF +! + NOccBat_per_Proc = 2 ** MP2BatchLv + NOccBat = NOccBat_per_Proc * NProcsMO + MXNActO = MAX(NActV(1), NActV(2)) + LenOccBat = MXNActO / NOccBat + ModNActO = MOD(MXNActO, NOccBat) + IF (ModNActO > 0) THEN + LenOccBat = LenOccBat + 1 + END IF +! + ALLOCATE(IOccBat(2,NOccBat,2)) +! + DO IAlpBet = 1, NAlpBet + LenOccBat0 = NActV(IAlpBet) / NOccBat + ModNActO = MOD(NActV(IAlpBet), NOccBat) + DO IiBat = 1, NOccBat + IOccBat(2,IiBat,IAlpBet) = LenOccBat0 + END DO + IF (ModNActO > 0) THEN + Icnt = ModNActO + DO IiBat_Proc = 1, NOccBat_per_Proc + DO Irank = 0, (NProcsMO - 1) + IiBat = Irank * NOccBat_per_Proc + IiBat_Proc + IOccBat(2,IiBat,IAlpBet) = LenOccBat0 + 1 + Icnt = Icnt - 1 + IF (Icnt == 0) GO TO 100 + END DO + END DO + 100 CONTINUE + END IF +! + IBgn = 0 + DO IiBat = 1, NOccBat + IOccBat(1,IiBat,IAlpBet) = IBgn + IBgn = IBgn + IOccBat(2,IiBat,IAlpBet) + END DO +! + END DO +! + IF (MyRank == 0) THEN + WRITE(*, *) 'MP2BatchLv = ', MP2BatchLv + WRITE(*, *) 'NOccBat = ', NOccBat + WRITE(*, *) 'LenOccBat = ', LenOccBat + WRITE(*, *) 'NOccBat_per_proc = ', NOccBat_per_Proc + WRITE(*, *) 'Batch infomation' + WRITE(*, *) 'Alpha MO case' + WRITE(*, *) 'Batch NO., NO. of AOs' + DO IiBat = 1, NOccBat + WRITE(*, '(2I10)') IiBat, IOccBat(2,IiBat,1) + END DO + IF (UHF) THEN + WRITE(*, *) 'Beta MO case' + WRITE(*, *) 'Batch NO., NO. of AOs' + DO IiBat = 1, NOccBat + WRITE(*, '(2I10)') IiBat, IOccBat(2,IiBat,1) + END DO + END IF + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_indbasis.f90 b/src/mp2/rimp2_indbasis.f90 new file mode 100644 index 0000000..d69e688 --- /dev/null +++ b/src/mp2/rimp2_indbasis.f90 @@ -0,0 +1,17 @@ + SUBROUTINE RIMP2_IndBasis +! + USE RIMP2_Basis_Module, ONLY : NLtuv_RI_Car, NLtuv_RI_Sph + USE RIMP2_Parameter_Module, ONLY : Maxtuv_RI +! + IMPLICIT NONE +! + INTEGER :: IL +! + NLtuv_RI_Car(0) = 1 + NLtuv_RI_Sph(0) = 1 + DO IL = 1, Maxtuv_RI + NLtuv_RI_Car(IL) = ((IL + 1) * (IL + 2)) / 2 + NLtuv_RI_Sph(IL) = IL + IL + 1 + END DO +! + END SUBROUTINE diff --git a/src/mp2/rimp2_int2_initial_mpiomp.F90 b/src/mp2/rimp2_int2_initial_mpiomp.F90 new file mode 100644 index 0000000..e8d2a81 --- /dev/null +++ b/src/mp2/rimp2_int2_initial_mpiomp.F90 @@ -0,0 +1,27 @@ + SUBROUTINE RIMP2_Int2_Initial_MPIOMP +! + USE MP2_Module, ONLY : PScreen + USE Int2_Gamma_Module, ONLY : FF +! + IMPLICIT NONE +! +! o Read NAMELIST RIInt2 +! + CALL RIMP2_RIInt2_Read_Input_MPI +! +! o Generate incomplete gamma functions +! + CALL Int2_Gamma_Allocate + CALL Int2_IncFun + DEALLOCATE(FF) +! +! o Calculate two-center integrals for prescreening +! + IF (PScreen) THEN + CALL MP2_Int2_PScreen_Allocate + CALL MP2_MDInt2_PScreen_MPIOMP + CALL RIMP2_RIInt2_PScreen_Allocate + CALL RIMP2_RIInt2_MDInt2_PScreen_MPIOMP + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_inv2c_mpi.f90 b/src/mp2/rimp2_inv2c_mpi.f90 new file mode 100644 index 0000000..7959c1a --- /dev/null +++ b/src/mp2/rimp2_inv2c_mpi.f90 @@ -0,0 +1,108 @@ + SUBROUTINE RIMP2_Inv2c_MPI +! + USE RIMP2_Module, ONLY : NBF_RI, RI2cInv, RIInt2c +! +! o Construct inverse of 2-center ERIs +! + IMPLICIT NONE +! + INTEGER :: Info ! LAPACK +! +! o Diagonalization of 2-center ERIs (P|Q) using Cholesky decomposition +! +! --- Cholesky decomposition +! + CALL Util_Tr1To2(RIInt2c, RI2cInv, NBF_RI) + Info = 0 + ! write(*,*) "[RIMP2_Inv2c_MPI] DPOTRF, N:", NBF_RI ! debug + CALL DPOTRF('U', NBF_RI, RI2cInv, NBF_RI, Info) ! LAPACK + IF (Info /= 0) THEN + CALL Util_AbortMPI('Error: DPOTRF') + END IF +! +! --- Inverse matrix +! + Info = 0 + ! write(*,*) "[RIMP2_Inv2c_MPI] DTRTRI, N:", NBF_RI ! debug + CALL DTRTRI('U', 'N', NBF_RI, RI2cInv, NBF_RI, Info) ! LAPACK +!!! CALL DPOTRI('U', NBF_RI, RI2cInv, NBF_RI, Info) ! LAPACK + IF (Info /= 0) THEN + CALL Util_AbortMPI('Error: DPOTRI') + END IF + CALL Util_LowTrMZero(RI2cInv, NBF_RI, NBF_RI) +!DebugWRITE(*, *) '+++++ RI2cInv +++++' +!DebugCALL Util_MatOut(RI2cInv, NBF_RI, NBF_RI) +! + END SUBROUTINE +!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SUBROUTINE RIMP2_Inv2c_MPI_Old +! + USE RIMP2_Module, ONLY : NBF_RI, RI2cInv, RIInt2c + USE MP2_Constant_Module, ONLY : Zero, One + USE MPI_Module, ONLY : MPIMain +! +! o Construct inverse of 2-center ERIs +! + IMPLICIT NONE +! + REAL(8), PARAMETER :: ThrRI = 1.0D-13 + INTEGER :: I, J + INTEGER :: LWork, LIWork, Info + INTEGER :: NBF_RI0 + REAL(8) :: VD, VLinDepMax + INTEGER, ALLOCATABLE :: IWork1(:) + REAL(8), ALLOCATABLE :: VDiag(:) + REAL(8), ALLOCATABLE :: RWork1(:) + REAL(8), ALLOCATABLE :: RWork2A(:,:), RWork2B(:,:), RWork2C(:,:) +! + ALLOCATE(RWork2A(NBF_RI,NBF_RI)) +! +! o Diagonalization of 2-center ERIs (P|Q) +! + LWork = 1 + 6 * NBF_RI + NBF_RI ** 2 + LIWork = 3 + 5 * NBF_RI + ALLOCATE(VDiag(NBF_RI)) + ALLOCATE(RWork1(LWork)) + ALLOCATE(IWork1(LIWork)) + Info = 0 + CALL DSPEVD('V', 'U', NBF_RI, RIInt2c, VDiag, RWork2A, NBF_RI, RWork1, LWork, IWork1, LIWork, Info) + IF (Info /= 0) THEN + CALL Util_AbortMPI('Error: Not converge in RIInt2_Inv2c') + END IF + DEALLOCATE(RWork1) + DEALLOCATE(IWork1) +! +! o Construct (P|Q)^(-1) +! +! --- V^(-1) = C * VDiag^(-1) * CT +! + ALLOCATE(RWork2B(NBF_RI,NBF_RI)) + ALLOCATE(RWork2C(NBF_RI,NBF_RI)) +! + NBF_RI0 = 0 + VLinDepMax = Zero + DO J = 1, NBF_RI + IF (VDiag(J) >= ThrRI) THEN + NBF_RI0 = NBF_RI0 + 1 + VDiag(NBF_RI0) = One / VDiag(J) + VD = VDiag(NBF_RI0) + DO I = 1, NBF_RI + RWork2B(I,NBF_RI0) = RWork2A(I,J) * VD + RWork2C(I,NBF_RI0) = RWork2A(I,J) + END DO + ELSE + VLinDepMax = MAX(VLinDepMax, ABS(VDiag(J))) + END IF + END DO + IF (NBF_RI0 /= NBF_RI .AND. MPIMain) THEN + WRITE(*, *) '--- Remove linear-dependence : ', NBF_RI, NBF_RI0, VLinDepMax + END IF + CALL DGEMM('N', 'T', NBF_RI, NBF_RI, NBF_RI0, One, RWork2B(1:NBF_RI,1:NBF_RI0), NBF_RI, & + & RWork2C(1:NBF_RI,1:NBF_RI0), NBF_RI, Zero, RI2cInv, NBF_RI) +! + DEALLOCATE(VDiag) + DEALLOCATE(RWork2A) + DEALLOCATE(RWork2B) + DEALLOCATE(RWork2C) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_maxparam_mpi.F90 b/src/mp2/rimp2_maxparam_mpi.F90 new file mode 100644 index 0000000..8973acb --- /dev/null +++ b/src/mp2/rimp2_maxparam_mpi.F90 @@ -0,0 +1,128 @@ + SUBROUTINE RIMP2_MaxParam_MPI +! + USE MP2_Module, ONLY : NBF, NBF_Car, NBC, NBC_Car, MaxContS, Name + USE RIMP2_Module, ONLY : NBF_RI, NBC_RI + USE MP2_Basis_Module, ONLY : Spherical, GTOType + USE RIMP2_Parameter_Module, ONLY : MaxSgmt_RI, MaxCont_RI, Maxtuv_RI, MaxShel_RI, MaxPrim_RI, MaxAngl_RI + USE MP2_Parameter_Module, ONLY : MaxCont, MaxCont_Sph, MaxCont_Car, MaxConC, MaxConC_Sph, MaxConC_Car, MaxSgmt, MaxSgm2, & + & MaxPrim, MaxAngl, MaxAng2, MaxShel, MaxAtom, Maxtuv, MaxLtuv + USE Int2_Gamma_Module, ONLY : MaxtuvGam + USE MPI_Module, ONLY : MPIIO, IORank, MPI_COMM_IO +! +! o Determine RIC (RIMP2) parameters +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=1) :: CAngl + INTEGER :: IAtom, IShel, ICont, IAngl, NShel0, NCont0, MCont_Car, MCont_Sph + INTEGER :: IErr +! +! o Open Basis_RIC file and read Basis_RIC information +! + IF (MPIIO) THEN +! + FBuf = TRIM(Name)//".Basis_RIC" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED', ERR=9000) + REWIND(IO) + GO TO 9010 + 9000 REWIND(IO) + CLOSE(IO) + RETURN + 9010 CONTINUE +! + READ(IO, *) + READ(IO, *) + READ(IO, *) + READ(IO, *) +! + MaxShel_RI = 0 + MaxPrim_RI = 0 + MaxAngl_RI = 0 + MaxSgmt_RI = 1 + MCont_Car = 0 + MCont_Sph = 0 + DO IAtom = 1, MaxAtom + READ(IO, *) + READ(IO, *) NShel0 + DO IShel = 1, NShel0 + MaxShel_RI = MaxShel_RI + 1 + READ(IO, *) CAngl, NCont0 + MaxSgmt_RI = MAX(MaxSgmt_RI, NCont0) + IF (TRIM(CAngl) == "S") THEN + IAngl = 0 + ELSE IF (TRIM(CAngl) == "P") THEN + IAngl = 1 + ELSE IF (TRIM(CAngl) == "D") THEN + IAngl = 2 + ELSE IF (TRIM(CAngl) == "F") THEN + IAngl = 3 + ELSE IF (TRIM(CAngl) == "G") THEN + IAngl = 4 + ELSE IF (TRIM(CAngl) == "H") THEN + IAngl = 5 + ELSE IF (TRIM(CAngl) == "I") THEN + IAngl = 6 + ELSE IF (TRIM(CAngl) == "K") THEN + IAngl = 7 + ELSE IF (TRIM(CAngl) == "L") THEN + IAngl = 8 + ELSE + CALL Util_AbortMPI('Error: Check IAngl') + END IF + MaxAngl_RI = MAX(MaxAngl_RI, IAngl) + MCont_Car = MCont_Car + ((IAngl + 1) * (IAngl + 2)) / 2 + MCont_Sph = MCont_Sph + IAngl + IAngl + 1 + DO ICont = 1, NCont0 + MaxPrim_RI = MaxPrim_RI + 1 + READ(IO, *) + END DO +! + END DO + END DO +! + CLOSE(IO) +! + IF (Spherical) THEN + MaxCont_RI = MCont_Sph + ELSE + MaxCont_RI = MCont_Car + END IF +! + END IF +! + CALL MPI_Bcast(MaxSgmt_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxCont_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxShel_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxPrim_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(MaxAngl_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) +! + NBF_RI = MaxCont_RI + NBC_RI = (NBF_RI * (NBF_RI + 1)) / 2 +! +! o Basis de kimeta parameter wo kokode saidai no hou ni okikaeru. +! + MaxAngl = MAX(MaxAngl, MaxAngl_RI) + MaxAng2 = MaxAngl * 2 + Maxtuv = MaxAngl * 4 + MaxLtuv = ((Maxtuv + 1) * (Maxtuv + 2) * (Maxtuv + 3)) / 6 + MaxtuvGam = Maxtuv + 7 + MaxSgmt = MAX(MaxSgmt, MaxSgmt_RI) + MaxSgm2 = MaxSgmt * MaxSgmt +! + IF (Spherical) THEN + MaxContS = MaxAngl + MaxAngl + 1 + ELSE + MaxContS = ((MaxAngl + 1) * (MaxAngl + 2)) / 2 + END IF +! + Maxtuv_RI = Maxtuv +! + END SUBROUTINE diff --git a/src/mp2/rimp2_mdint2_eri_pscreen_car.f90 b/src/mp2/rimp2_mdint2_eri_pscreen_car.f90 new file mode 100644 index 0000000..897dace --- /dev/null +++ b/src/mp2/rimp2_mdint2_eri_pscreen_car.f90 @@ -0,0 +1,148 @@ + SUBROUTINE RIMP2_MDInt2_ERI_PScreen_Car(ISh, JSh, KSh, LSh, NPIJ, NPKL) +! + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, LtuvMin_Sph, LtuvMax_Sph, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CContAB, CContCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt +!NT101811 USE RIInt2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD +!NT101811 USE RIInt2_Int2e_Module, ONLY : R0tuv + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Module, ONLY : SchwInt_RI +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh, LSh +! + LOGICAL :: Same + INTEGER :: IL1, IL2, IL3, IL4 + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, IAngl34, MxInd, Ind34, Ind1234 + REAL(8) :: ERI, ERITemp, Factor, Temp, SchwIn + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + Same = (ISh == KSh) .AND. (JSh == LSh) +! + SchwIn = Zero + IJSh = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) +! + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) +! + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CContAB(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) +! + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CContCD(KL,It3,Iu3,Iv3,It4,Iu4,Iv4) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! + SchwIn = MAX(SchwIn, ERI) +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! + SchwInt_RI(ISh) = SQRT(SchwIn) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_mdint2_eri_pscreen_sph.f90 b/src/mp2/rimp2_mdint2_eri_pscreen_sph.f90 new file mode 100644 index 0000000..ac55084 --- /dev/null +++ b/src/mp2/rimp2_mdint2_eri_pscreen_sph.f90 @@ -0,0 +1,219 @@ + SUBROUTINE RIMP2_MDInt2_ERI_PScreen_Sph(ISh, JSh, KSh, LSh, NPIJ, NPKL) +! + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, LtuvMin_Sph, LtuvMax_Sph, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CCoefAB, CCoefCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt +!NT101811 USE RIInt2_Array_Module, ONLY : ERI_Array, IJKLG +!NT101811 USE RIInt2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD +!NT101811 USE RIInt2_Int2e_Module, ONLY : R0tuv + USE Int2_Array_Module, ONLY : ERI_Array, IJKLG + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Module, ONLY : SchwInt_RI +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh, LSh +! + LOGICAL :: Same + INTEGER :: IL1, IL2, IL3, IL4, IL2Temp, IL4Temp + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, N_IJKL, IAngl34, MxInd, Ind34, Ind1234 + INTEGER :: I1, I2, I3, I4, N0, N4 + REAL(8) :: ERI, ERITemp, Factor, Temp, SchwIn + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + Same = (ISh == KSh) .AND. (JSh == LSh) +! +! o Prepare two-electron integral index +! + N_IJKL = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + I1 = I1 + 1 + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + I2 = I2 + 1 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + I3 = I3 + 1 + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + I4 = I4 + 1 + N_IJKL = N_IJKL + 1 + IJKLG(I1,I2,I3,I4) = N_IJKL + END DO + END DO + END DO + END DO +! + SchwIn = Zero + IJSh = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + I1 = I1 + 1 +! + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + I2 = I2 + 1 + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CCoefAB(IJ) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) + I3 = I3 + 1 +! + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) + I4 = I4 + 1 +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CCoefCD(KL) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Store ERI to buffer +! + N0 = IJKLG(I1,I2,I3,I4) + N4 = IJKLG(I3,I4,I1,I2) + ERI_Array(N0) = ERI + IF (Same) ERI_Array(N4) = ERI +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! +! o Cartesian -> Spherical transformation +! + IF (MAX(IAnglA, IAnglB, IAnglC, IAnglD) >= 1) THEN + CALL MDInt2_CarToSph + END IF +! +! o Calculate ERIs +! + N_IJKL = 0 + IJSh = 0 + DO IL1 = LtuvMin_Sph(IAnglA), LtuvMax_Sph(IAnglA) +! + IL2Temp = LtuvMax_Sph(IAnglB) + DO IL2 = LtuvMin_Sph(IAnglB), IL2Temp + IJSh = IJSh + 1 +! + KLSh = 0 + DO IL3 = LtuvMin_Sph(IAnglC), LtuvMax_Sph(IAnglC) +! + IL4Temp = LtuvMax_Sph(IAnglD) + DO IL4 = LtuvMin_Sph(IAnglD), IL4Temp + KLSh = KLSh + 1 +! + N_IJKL = N_IJKL + 1 + IF (Same .AND. (IJSh < KLSh)) CYCLE +! + ERI = ERI_Array(N_IJKL) + SchwIn = MAX(SchwIn, ERI) +! + END DO + END DO + END DO + END DO +! + SchwInt_RI(ISh) = SQRT(SchwIn) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_module.F90 b/src/mp2/rimp2_module.F90 new file mode 100644 index 0000000..631488a --- /dev/null +++ b/src/mp2/rimp2_module.F90 @@ -0,0 +1,23 @@ + MODULE RIMP2_Module +! +! o Module for RI-MP2 calculation +! + INTEGER :: NBF_RI + INTEGER :: NBC_RI + INTEGER, ALLOCATABLE :: NBF_RI_MyRank(:) + INTEGER, ALLOCATABLE :: IdxBF_RI_MyRank(:) + REAL(8), ALLOCATABLE :: RIInt2c(:) + REAL(8), ALLOCATABLE :: SchwInt_RI(:) + ! REAL(8), ALLOCATABLE, target :: RIInt3c2a(:,:), RIInt3c2b(:,:), RIInt3c3a(:,:), RIInt3c3b(:,:) + REAL(8), ALLOCATABLE :: RIInt3c2b(:,:), RIInt3c3b(:,:) +#ifdef USE_GPU + REAL(8), ALLOCATABLE, target, pinned :: RIInt3c3a(:,:) + REAL(8), ALLOCATABLE, pinned :: RI2cInv(:,:) + REAL(8), ALLOCATABLE, pinned :: RIInt3c2a(:,:) +#else + REAL(8), ALLOCATABLE, target :: RIInt3c3a(:,:) + REAL(8), ALLOCATABLE :: RI2cInv(:,:) + REAL(8), ALLOCATABLE :: RIInt3c2a(:,:) +#endif +! + END MODULE diff --git a/src/mp2/rimp2_normbasis.f90 b/src/mp2/rimp2_normbasis.f90 new file mode 100644 index 0000000..b76d7f2 --- /dev/null +++ b/src/mp2/rimp2_normbasis.f90 @@ -0,0 +1,74 @@ + SUBROUTINE RIMP2_NormBasis(IAngl, K1, K2) +! + USE MP2_Basis_Module, ONLY : NormP, NormF + USE MP2_Constant_Module, ONLY : Zero, Pi32 + USE RIMP2_Basis_Module, ONLY : CCoef_RI, Expnt_RI +! +! o Normalization of basis sets +! + IMPLICIT NONE +! + INTEGER :: IAngl, K1, K2 +! + REAL(8), PARAMETER :: TM10 = 1.0D-10 + INTEGER :: Ig, Jg, Kg, NFactor + REAL(8) :: EE, EE2, Dum, FacS, FacN +! +! IF (NormP) ... Unnormalization of the primitive functions. +! If contraction coefficients are given in terms of normalized primitive functions, +! change them to go with unnormalized primitives. For D shells, the input coefficients CD +! must be the coefficients corresponding to the normalized primitive X**2 *Exp(-A*R**2). +! +! FacN = (2N-1)!!/(2EE)**N * (Pi/EE)**(3/2) +! + IF (.NOT. NormP) GO TO 100 + DO Ig = K1, K2 + EE = Expnt_RI(Ig) + Expnt_RI(Ig) + FacS = Pi32 / (EE * SQRT(EE)) + FacN = FacS + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + FacN = FacN * DBLE(NFactor) / EE2 + END DO + END IF + CCoef_RI(Ig) = CCoef_RI(Ig) / SQRT(FacN) + END DO +! +! IF (NormF) Normalize the contracted basis functions. +! + 100 CONTINUE + IF (.NOT. NormF) GO TO 200 +! + FacS = Zero + DO Ig = K1, K2 + DO Jg = K1, Ig + EE = Expnt_RI(Ig) + Expnt_RI(Jg) + FacN = EE * SQRT(EE) + Dum = CCoef_RI(Ig) * CCoef_RI(Jg) / FacN + IF (IAngl >= 1) THEN + EE2 = EE + EE + NFactor = -1 + DO Kg = 1, IAngl + NFactor = NFactor + 2 + Dum = Dum * DBLE(NFactor) / EE2 + END DO + END IF + IF (Ig /= Jg) Dum = Dum + Dum + FacS = FacS + Dum + END DO + END DO +! + DO Ig = K1, K2 + IF (FacS < TM10) THEN + CCoef_RI(Ig) = Zero + ELSE + CCoef_RI(Ig) = CCoef_RI(Ig) / SQRT(FacS * Pi32) + END IF + END DO +! + 200 CONTINUE +! + END SUBROUTINE diff --git a/src/mp2/rimp2_parameter_module.f90 b/src/mp2/rimp2_parameter_module.f90 new file mode 100644 index 0000000..fbfbf49 --- /dev/null +++ b/src/mp2/rimp2_parameter_module.f90 @@ -0,0 +1,11 @@ + MODULE RIMP2_Parameter_Module +! + INTEGER :: MaxPrim_RI + INTEGER :: MaxShel_RI + INTEGER :: MaxAngl_RI + INTEGER :: MaxCont_RI + INTEGER :: Maxtuv_RI + INTEGER :: MaxLtuv_RI + INTEGER :: MaxSgmt_RI +! + END MODULE diff --git a/src/mp2/rimp2_read_basis_mpi.F90 b/src/mp2/rimp2_read_basis_mpi.F90 new file mode 100644 index 0000000..b18c5f2 --- /dev/null +++ b/src/mp2/rimp2_read_basis_mpi.F90 @@ -0,0 +1,110 @@ + SUBROUTINE RIMP2_Read_Basis_MPI +! + USE MP2_Module, ONLY : Name + USE MP2_Basis_Module, ONLY : NAtom + USE RIMP2_Basis_Module, ONLY : KMin_RI, KMax_RI, NLtuv_RI_Car, KLoc_RI_Car, NLtuv_RI_Sph, KLoc_RI_Sph, & + & CCoef_RI, Expnt_RI, KAtom_RI, KStart_RI, NShel_RI, KontG_RI, KType_RI + USE MPI_Module, ONLY : MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: MinF(0:4) = (/ 1, 2, 5, 11, 21/) ! For DRK + INTEGER, PARAMETER :: MaxF(0:4) = (/ 1, 4, 10, 20, 35/) ! For DRK + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=1) :: CAngl + INTEGER :: IAtom, IShel, ICont, IPrim, IAngl, ILoc_Car, ILoc_Sph, NShel0, NCont0 + INTEGER :: IErr +! +! o Open Basis_RIC file and read Basis_RIC information +! + IF (MPIIO) THEN +! + FBuf = TRIM(Name)//".Basis_RIC" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + REWIND(IO) +! + READ(IO, *) + READ(IO, *) + READ(IO, *) + READ(IO, *) +! + NShel_RI = 0 + IPrim = 0 + ILoc_Car = 0 + ILoc_Sph = 0 + DO IAtom = 1, NAtom + READ(IO, *) + READ(IO, *) NShel0 + DO IShel = 1, NShel0 + NShel_RI = NShel_RI + 1 + READ(IO, *) CAngl, NCont0 + IF (TRIM(CAngl) == "S") THEN + IAngl = 0 + ELSE IF (TRIM(CAngl) == "P") THEN + IAngl = 1 + ELSE IF (TRIM(CAngl) == "D") THEN + IAngl = 2 + ELSE IF (TRIM(CAngl) == "F") THEN + IAngl = 3 + ELSE IF (TRIM(CAngl) == "G") THEN + IAngl = 4 + ELSE IF (TRIM(CAngl) == "H") THEN + IAngl = 5 + ELSE IF (TRIM(CAngl) == "I") THEN + IAngl = 6 + ELSE IF (TRIM(CAngl) == "K") THEN + IAngl = 7 + ELSE IF (TRIM(CAngl) == "L") THEN + IAngl = 8 + ELSE + CALL Util_AbortMPI('Error: Check IAngl') + END IF + KStart_RI(NShel_RI) = IPrim + 1 + KAtom_RI(NShel_RI) = IAtom + KType_RI(NShel_RI) = IAngl + KontG_RI(NShel_RI) = NCont0 + KLoc_RI_Car(NShel_RI) = ILoc_Car + ILoc_Car = ILoc_Car + NLtuv_RI_Car(IAngl) + KLoc_RI_Sph(NShel_RI) = ILoc_Sph + ILoc_Sph = ILoc_Sph + NLtuv_RI_Sph(IAngl) + KMin_RI(NShel_RI) = MinF(IAngl) + KMax_RI(NShel_RI) = MaxF(IAngl) + DO ICont = 1, NCont0 + IPrim = IPrim + 1 + READ(IO, *) Expnt_RI(IPrim), CCoef_RI(IPrim) + END DO +! +! o Normalization of basis sets +! + CALL RIMP2_NormBasis(IAngl, KStart_RI(NShel_RI), IPrim) +! + END DO + END DO +! +! o Close Basis_RIC file +! + CLOSE(IO) +! + END IF +! + CALL MPI_Bcast(NShel_RI, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KMin_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KMax_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KLoc_RI_Car, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KLoc_RI_Sph, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KAtom_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KStart_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KontG_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(KType_RI, NShel_RI, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(IPrim, 1, MPI_INTEGER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(CCoef_RI, IPrim, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(Expnt_RI, IPrim, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_final_mpiomp.f90 b/src/mp2/rimp2_riint2_final_mpiomp.f90 new file mode 100644 index 0000000..ba8b63b --- /dev/null +++ b/src/mp2/rimp2_riint2_final_mpiomp.f90 @@ -0,0 +1,20 @@ + SUBROUTINE RIMP2_RIInt2_Final_MPIOMP +! + USE MP2_Module, ONLY : PScreen, SchwInt + USE RIMP2_Module, ONLY : SchwInt_RI + USE Int2_Module, ONLY : DoMD4, DoMD2 + USE Int2_Gamma_Module, ONLY : FTab +! + IMPLICIT NONE +! +! o Memory deallocation +! + IF (DoMD4 .OR. DoMD2) THEN + DEALLOCATE(FTab) + END IF + IF (PScreen) THEN + DEALLOCATE(SchwInt) + DEALLOCATE(SchwInt_RI) + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_eri2c_car.f90 b/src/mp2/rimp2_riint2_mdint2_eri2c_car.f90 new file mode 100644 index 0000000..632d432 --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_eri2c_car.f90 @@ -0,0 +1,156 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_ERI2c_Car(ISh, JSh, KSh, LSh, NPIJ, NPKL, RIInt2c) +! + USE MP2_Module, ONLY : IOff + USE MP2_Basis_Module, ONLY : KLoc_Car, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CCoefAB, CCoefCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt, CContAB, CContCD +!NT101811 USE RIInt2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD +!NT101811 USE RIInt2_Int2e_Module, ONLY : R0tuv + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Basis_Module, ONLY : KLoc_RI_Car +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh, LSh + REAL(8) :: RIInt2c(*) +! + LOGICAL :: Same + INTEGER :: IL1, IL2, IL3, IL4 + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, IAngl34, MxInd, Ind34, Ind1234 + INTEGER :: Labelp, Labelr + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + REAL(8) :: ERI, ERITemp, Factor, Temp + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + Same = (ISh == KSh) .AND. (JSh == LSh) +! + IJSh = 0 + Labelp = KLoc_RI_Car(ISh) + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + Labelp = Labelp + 1 + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) +! + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) +! + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CContAB(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + Labelr = KLoc_RI_Car(KSh) + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + Labelr = Labelr + 1 + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) +! + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CContCD(KL,It3,Iu3,Iv3,It4,Iu4,Iv4) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Write ERIs +! + IF (ABS(ERI) >= ThrInt) THEN + RIInt2c(IOff(Labelp)+Labelr) = ERI + END IF +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_eri2c_sph.f90 b/src/mp2/rimp2_riint2_mdint2_eri2c_sph.f90 new file mode 100644 index 0000000..655f77b --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_eri2c_sph.f90 @@ -0,0 +1,227 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_ERI2c_Sph(ISh, JSh, KSh, LSh, NPIJ, NPKL, RIInt2c) +! + USE MP2_Module, ONLY : IOff + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, LtuvMin_Car, LtuvMax_Car, LtuvMin_Sph, LtuvMax_Sph, IndLtuv + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : CCoefAB, CCoefCD, IAnglA, IAnglB, IAnglC, IAnglD, ThrInt +!NT101811 USE RIInt2_Array_Module, ONLY : ERI_Array, IJKLG +!NT101811 USE RIInt2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD +!NT101811 USE RIInt2_Int2e_Module, ONLY : R0tuv + USE Int2_Array_Module, ONLY : ERI_Array, IJKLG + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Basis_Module, ONLY : KLoc_RI_Sph +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh, LSh + REAL(8) :: RIInt2c(*) +! + LOGICAL :: Same + INTEGER :: IL1, IL2, IL3, IL4, I1, I2, I3, I4 + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: IJSh, KLSh, IJ, KL, Ituv, IAngl34, MxInd, Ind34, Ind1234 + INTEGER :: Labelp, Labelr + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: N_IJKL, N0, N4 + REAL(8) :: ERI, ERITemp, Factor, Temp + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + IAngl34 = IAnglC + IAnglD +! + Same = (ISh == KSh) .AND. (JSh == LSh) +! +! o Prepare two-electron integral index +! + N_IJKL = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + I1 = I1 + 1 + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + I2 = I2 + 1 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + I3 = I3 + 1 + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + I4 = I4 + 1 + N_IJKL = N_IJKL + 1 + IJKLG(I1,I2,I3,I4) = N_IJKL + END DO + END DO + END DO + END DO +! + IJSh = 0 + I1 = 0 + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + I1 = I1 + 1 +! + I2 = 0 + DO IL2 = LtuvMin_Car(IAnglB), LtuvMax_Car(IAnglB) + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + I2 = I2 + 1 + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CCoefAB(IJ) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 + I3 = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) + I3 = I3 + 1 +! + I4 = 0 + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + KLSh = KLSh + 1 + IF (Same .AND. (IJSh < KLSh)) GO TO 100 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) + I4 = I4 + 1 +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CCoefCD(KL) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Store ERI to buffer +! + N0 = IJKLG(I1,I2,I3,I4) + N4 = IJKLG(I3,I4,I1,I2) + ERI_Array(N0) = ERI + IF (Same) ERI_Array(N4) = ERI +! + END DO +! + END DO +! + 100 CONTINUE +! + END DO +! + END DO +! +! o Cartesian -> Spherical transformation +! + IF (MAX(IAnglA, IAnglB, IAnglC, IAnglD) >= 1) THEN + CALL MDInt2_CarToSph + END IF +! +! o Construct two-electron Fock matrices +! + N_IJKL = 0 + IJSh = 0 + Labelp = KLoc_RI_Sph(ISh) + DO IL1 = LtuvMin_Sph(IAnglA), LtuvMax_Sph(IAnglA) + Labelp = Labelp + 1 +! + DO IL2 = LtuvMin_Sph(IAnglB), LtuvMax_Sph(IAnglB) + IJSh = IJSh + 1 +! + KLSh = 0 + Labelr = KLoc_RI_Sph(KSh) + DO IL3 = LtuvMin_Sph(IAnglC), LtuvMax_Sph(IAnglC) + Labelr = Labelr + 1 +! + DO IL4 = LtuvMin_Sph(IAnglD), LtuvMax_Sph(IAnglD) + KLSh = KLSh + 1 +! + N_IJKL = N_IJKL + 1 + IF (Same .AND. (IJSh < KLSh)) CYCLE +! + ERI = ERI_Array(N_IJKL) +! +! o Write ERIs +! + IF (ABS(ERI) >= ThrInt) THEN +!Debug IF (ABS(ERI) >= 1.0D-06) WRITE(*, *) Labelp, Labelr, IOff(Labelp)+Labelr, ERI + RIInt2c(IOff(Labelp)+Labelr) = ERI + END IF +! + END DO + END DO + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_eri3c_car.f90 b/src/mp2/rimp2_riint2_mdint2_eri3c_car.f90 new file mode 100644 index 0000000..ffb2bef --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_eri3c_car.f90 @@ -0,0 +1,161 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_ERI3c_Car(ISh, JSh, KSh, NPIJ, NPKL, ERI2e) +! + USE MP2_Module, ONLY : NBF + USE MP2_Basis_Module, ONLY : KLoc_Car, Lt, Lu, Lv, IndLtuv, LtuvMin_Car, LtuvMax_Car + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY: IAnglA, IAnglB, IAnglC, IAnglD, CContAB, CContCD, ThrInt +!NT101811 USE RIInt2_Int2e_Module +!NT101811 USE RIInt2_ECoef_Module + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Basis_Module, ONLY : KLoc_RI_Car +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh + REAL(8) :: ERI2e(NBF,NBF,*) +! + LOGICAL :: IEqJ + INTEGER :: IL1, IL2, IL3, IL4, IL2Temp, IL4Temp + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJ, KL, Ituv, IJSh, KLSh, IAngl34, MxInd, Ind34, Ind1234 + INTEGER :: Labelp, Labelq !, Labelr + REAL(8) :: ERI, ERITemp, Factor, Temp + REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) +! + INTEGER :: NR +! + IAngl34 = IAnglC + IAnglD +! + IEqJ = (ISh == JSh) +! + IJSh = 0 + Labelp = KLoc_Car(ISh) + DO IL1 = LtuvMin_Car(IAnglA), LtuvMax_Car(IAnglA) + Labelp = Labelp + 1 + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) +! + Labelq = KLoc_Car(JSh) + IL2Temp = LtuvMax_Car(IAnglB) + IF (IEqJ) IL2Temp = IL1 + DO IL2 = LtuvMin_Car(IAnglB), IL2Temp + Labelq = Labelq + 1 + IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) +! + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + & * CContAB(IJ,It1,Iu1,Iv1,It2,Iu2,Iv2) +! + IF (ABS(Temp) >= ThrInt) THEN + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + END IF +! + END DO +! + END DO + END DO + END DO +! + KLSh = 0 +!!! Labelr = KLoc_RI_Car(KSh) + NR = 0 + DO IL3 = LtuvMin_Car(IAnglC), LtuvMax_Car(IAnglC) +!!! Labelr = Labelr + 1 + NR = NR + 1 + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) +! + IL4Temp = LtuvMax_Car(IAnglD) + DO IL4 = LtuvMin_Car(IAnglD), LtuvMax_Car(IAnglD) + KLSh = KLSh + 1 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CContCD(KL,It3,Iu3,Iv3,It4,Iu4,Iv4) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Copy ERIs into ERI matrix +! + ERI2e(Labelp, labelq, NR) = ERI + ERI2e(Labelq, labelp, NR) = ERI +! + END DO +! + END DO +! + END DO +! + END DO +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_eri3c_sph.F90 b/src/mp2/rimp2_riint2_mdint2_eri3c_sph.F90 new file mode 100644 index 0000000..8ed631c --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_eri3c_sph.F90 @@ -0,0 +1,250 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_ERI3c_Sph(ISh, JSh, KSh, NPIJ, NPKL, ERI2e) +! + USE MP2_Module, ONLY : NBF + USE MP2_Basis_Module, ONLY : KLoc_Sph, Lt, Lu, Lv, IndLtuv, LtuvMin_Car, LtuvMin_Sph, LtuvMax_Car, LtuvMax_Sph + USE MP2_Constant_Module, ONLY : Zero, One + USE MP2_Parameter_Module, ONLY : MaxSgm2, MaxLtuv + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD, CCoefAB, CCoefCD, ThrInt +!NT101811 USE RIInt2_Array_Module +!NT101811 USE RIInt2_ECoef_Module +!NT101811 USE RIInt2_Int2e_Module + USE Int2_Array_Module, ONLY : ERI_Array, IJKLG, JInt + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD + USE Int2_Int2e_Module, ONLY : R0tuv + USE RIMP2_Basis_Module, ONLY : KLoc_RI_Sph +! +! o Evaluate ERIs +! + IMPLICIT NONE +! + INTEGER :: NPIJ, NPKL, ISh, JSh, KSh + REAL(8) :: ERI2e(NBF, NBF, *) +! + LOGICAL :: IEqJ + INTEGER :: IL1, IL2, IL3, IL4, IL2Temp, IL4Temp + INTEGER :: It1, Iu1, Iv1, It2, Iu2, Iv2, It3, Iu3, Iv3, It4, Iu4, Iv4 + INTEGER :: It12, Iu12, Iv12, It34, Iu34, Iv34, It1234, Iu1234, Iv1234 + INTEGER :: It1It2, Iu1Iu2, Iv1Iv2, It3It4, Iu3Iu4, Iv3Iv4 + INTEGER :: IJ, KL, Ituv, Ind34, Ind1234, MxInd, IAngl34 +! INTEGER :: IJ, KL, Ituv, IJSh, KLSh, Ind34, Ind1234, MxInd, IAngl34 + INTEGER :: I1, I2, I3, I4, N_IJKL, N0, N1 + INTEGER :: Labelp, Labelq !, Labelr + ! REAL(8) :: JInt(MaxSgm2,0:MaxLtuv) + REAL(8) :: ERI, ERITemp, Factor, Temp +! + INTEGER :: NR + integer :: MinA, MinB, MinC, MinD + integer :: MaxA, MaxB, MaxC, MaxD + integer :: LenA, LenB, LenC, LenD +! + IAngl34 = IAnglC + IAnglD +! + IEqJ = (ISh == JSh) +! +! o Prepare two-electron integral index +! + MinA = LtuvMin_Car(IAnglA) + MinB = LtuvMin_Car(IAnglB) + MinC = LtuvMin_Car(IAnglC) + MinD = LtuvMin_Car(IAnglD) + MaxA = LtuvMax_Car(IAnglA) + MaxB = LtuvMax_Car(IAnglB) + MaxC = LtuvMax_Car(IAnglC) + MaxD = LtuvMax_Car(IAnglD) + LenA = MaxA - MinA + 1 + LenB = MaxB - MinB + 1 + LenC = MaxC - MinC + 1 + LenD = MaxD - MinD + 1 + + ! write(*,'(8i4)') MinA, MaxA, MinB, MaxB, MinC, MaxC, MinD, MaxD + +#if 0 + N_IJKL = 0 + DO IL1 = MinA, MaxA + I1 = IL1 - MinA + 1 + DO IL2 = MinB, MaxB + I2 = IL2 - MinB + 1 + DO IL3 = MinC, MaxC + I3 = IL3 - MinC + 1 + DO IL4 = MinD, MaxD + I4 = IL4 - MinD + 1 + N_IJKL = N_IJKL + 1 ! I4 + LenD*( (I3-1) + LenC*( (I2-1) + LenB*(I1-1) ) ) + IJKLG(I1,I2,I3,I4) = N_IJKL + END DO + END DO + END DO + END DO +#endif +! +! IJSh = 0 + DO IL1 = MinA, MaxA + It1 = Lt(IL1) + Iu1 = Lu(IL1) + Iv1 = Lv(IL1) + I1 = IL1 - MinA + 1 +! + IL2Temp = MaxB + IF (IEqJ) IL2Temp = IL1 + DO IL2 = MinB, IL2Temp +! IJSh = IJSh + 1 + It2 = Lt(IL2) + Iu2 = Lu(IL2) + Iv2 = Lv(IL2) + I2 = IL2 - MinB + 1 + It1It2 = It1 + It2 + Iu1Iu2 = Iu1 + Iu2 + Iv1Iv2 = Iv1 + Iv2 +! +! o Initialization of JInt +! + MxInd = IndLtuv(0,0,IAngl34) + DO Ituv = 0, MxInd + DO KL = 1, NPKL + JInt(KL,Ituv) = Zero + END DO + END DO +! +! o Evaluate J-integrals +! + DO It12 = 0, It1It2 + DO Iu12 = 0, Iu1Iu2 + DO Iv12 = 0, Iv1Iv2 +! + DO IJ = 1, NPIJ + Temp = ECoefXAB(IJ,It1,It2,It12) * ECoefYAB(IJ,Iu1,Iu2,Iu12) * ECoefZAB(IJ,Iv1,Iv2,Iv12) & + * CCoefAB(IJ) + IF (ABS(Temp) >= ThrInt) THEN + + DO It34 = 0, IAngl34 + It1234 = It12 + It34 + DO Iu34 = 0, IAngl34 - It34 + Iu1234 = Iu12 + Iu34 + DO Iv34 = 0, IAngl34 - It34 - Iu34 + Iv1234 = Iv12 + Iv34 +! + Ind34 = IndLtuv(It34,Iu34,Iv34) + Ind1234 = IndLtuv(It1234,Iu1234,Iv1234) + DO KL = 1, NPKL + JInt(KL,Ind34) = JInt(KL,Ind34) + Temp * R0tuv(KL,IJ,Ind1234) + END DO +! + END DO + END DO + END DO + + END IF + END DO + + END DO + END DO + END DO +! +! KLSh = 0 + DO IL3 = MinC, MaxC + It3 = Lt(IL3) + Iu3 = Lu(IL3) + Iv3 = Lv(IL3) + I3 = IL3 - MinC + 1 +! + DO IL4 = MinD, MaxD +! KLSh = KLSh + 1 + It4 = Lt(IL4) + Iu4 = Lu(IL4) + Iv4 = Lv(IL4) + I4 = IL4 - MinD + 1 +! + It3It4 = It3 + It4 + Iu3Iu4 = Iu3 + Iu4 + Iv3Iv4 = Iv3 + Iv4 +! +! o Evaluate ERIs +! + ERI = Zero + DO It34 = 0, It3It4 + DO Iu34 = 0, Iu3Iu4 + DO Iv34 = 0, Iv3Iv4 +! + Factor = (-One) ** (It34 + Iu34 + Iv34) + Ind34 = IndLtuv(It34,Iu34,Iv34) + ERITemp = Zero + DO KL = 1, NPKL + Temp = ECoefXCD(KL,It3,It4,It34) * ECoefYCD(KL,Iu3,Iu4,Iu34) * ECoefZCD(KL,Iv3,Iv4,Iv34) & + & * CCoefCD(KL) + IF (ABS(Temp) >= ThrInt) THEN + Temp = Temp * JInt(KL,Ind34) + ERITemp = ERITemp + Temp + END IF + END DO + ERI = ERI + ERITemp * Factor +! + END DO + END DO + END DO +! +! o Store ERI to buffer +! + N0 = I4 + LenD*( (I3-1) + LenC*( (I2-1) + LenB*(I1-1) ) ) + N1 = I4 + LenD*( (I3-1) + LenC*( (I1-1) + LenB*(I2-1) ) ) + ERI_Array(N0) = ERI + IF (IEqJ) ERI_Array(N1) = ERI + + END DO +! + END DO +! + END DO +! + END DO +! +! o Cartesian -> Spherical transformation +! + IF (MAX(IAnglA, IAnglB, IAnglC, IAnglD) >= 1) THEN + CALL MDInt2_CarToSph + END IF +! +! o Construct two-electron Fock matrices +! + MinA = LtuvMin_Sph(IAnglA) + MinB = LtuvMin_Sph(IAnglB) + MinC = LtuvMin_Sph(IAnglC) + MinD = LtuvMin_Sph(IAnglD) + MaxA = LtuvMax_Sph(IAnglA) + MaxB = LtuvMax_Sph(IAnglB) + MaxC = LtuvMax_Sph(IAnglC) + MaxD = LtuvMax_Sph(IAnglD) + LenA = MaxA - MinA + 1 + LenB = MaxB - MinB + 1 + LenC = MaxC - MinC + 1 + LenD = MaxD - MinD + 1 + + DO IL1 = MinA, MaxA + I1 = IL1 - MinA + 1 + Labelp = I1 + KLoc_Sph(ISh) +! + DO IL2 = MinB, MaxB + I2 = IL2 - MinB + 1 + Labelq = I2 + KLoc_Sph(JSh) +! + IF (IEqJ .AND. (IL2 > IL1)) CYCLE + + DO IL3 = MinC, MaxC + I3 = IL3 - MinC + 1 + NR = I3 +! + DO IL4 = MinD, MaxD + I4 = IL4 - MinD + 1 +! + N_IJKL = I4 + LenD*( (I3-1) + LenC*( (I2-1) + LenB*(I1-1) ) ) + ERI = ERI_Array(N_IJKL) + END DO +! +! o Copy ERIs into ERI matrix +! + ERI2e(Labelp, labelq, NR) = ERI + ERI2e(Labelq, labelp, NR) = ERI +! + END DO + END DO + END DO +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_int2c_mpiomp.f90 b/src/mp2/rimp2_riint2_mdint2_int2c_mpiomp.f90 new file mode 100644 index 0000000..635eaf9 --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_int2c_mpiomp.f90 @@ -0,0 +1,246 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_Int2c_MPIOMP +! + USE MP2_Basis_Module, ONLY : Spherical, Centr + USE MP2_Constant_Module, ONLY : Zero, Half, One, Pi252, RLN10 + USE MP2_Parameter_Module, ONLY : MaxSgmt + USE RIMP2_Module, ONLY : RIInt2c, NBC_RI + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD, PreFactAB, PreFactCD, CCoefAB, CCoefCD, & + & PX, PY, PZ, PAX, PAY, PAZ, PBX, PBY, PBZ, QX, QY, QZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & CContAB, CContCD, ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ, ThrPrim + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf + USE Int2_Int2e_Module, ONLY : ExpntPQ1, ExpntPQ2, PQX, PQY, PQZ + USE Int2_Gamma_Module, ONLY : FF, MaxtuvGam + USE RIMP2_Basis_Module, ONLY : KAtom_RI, KType_RI, KStart_RI, KontG_RI, Expnt_RI, CCoef_RI, NShel_RI + USE MPI_Module, ONLY : NProcs, MyRank, MPIIO, IORank, MPI_COMM_IO, MPI_COMM_MO, NProcsMO, MyRankMO, & + & MPI_COMM_Mat, NProcsMat, MyRankMat +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER :: II, JJ, KK, LL, IJ, KL, I, K, ITemp, KTemp, NPIJ, NPKL + INTEGER :: IAtomA, IAtomB, IAtomC, IAtomD + INTEGER :: IPrim1, KPrim1, IPrim2, KPrim2, IJPrim, KLPrim + INTEGER :: IErr + REAL(8) :: ExpA, ExpC, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ, ExpKAB, ExpKCD + REAL(8) :: ACentX, ACentY, ACentZ, BCentX, BCentY, BCentZ + REAL(8) :: CCentX, CCentY, CCentZ, DCentX, DCentY, DCentZ + REAL(8) :: R2AB, R2CD + REAL(8) :: ThrFac + REAL(8), ALLOCATABLE :: RWork1(:) +! + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd + REAL(8) :: Time_RIInt2c, Time_RIInt2cC, WTime_RIInt2c, WTime_RIInt2cC +! +! o Initialization +! + ThrFac = RLN10 * LOG10(ThrPrim) +! + ALLOCATE(RWork1(NBC_RI)) + CALL DCOPY(NBC_RI, Zero, 0, RWork1, 1) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +! +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP&PRIVATE(II, IAtomA, ACentX, ACentY, ACentZ, I, IPrim1, IPrim2, ITemp, & +!$OMP& JJ, IAtomB, BCentX, BCentY, BCentZ, & +!$OMP& KK, IAtomC, CCentX, CCentY, CCentZ, K, KPrim1, KPrim2, KTemp, & +!$OMP& LL, IAtomD, DCentX, DCentY, DCentZ, & +!$OMP& R2AB, IJPrim, ExpA, ExpAR2, ExpP, ExpPI, ExpKAB, NPIJ, IJ, & +!$OMP& R2CD, KLPrim, ExpC, ExpCR2, ExpQ, ExpQI, ExpKCD, NPKL, KL, & +!$OMP& ExpnPQ) +! +! o Allocate memory +! + CALL Int2_Allocate + CALL Int2_ECoef_Allocate + CALL Int2_Int2e_Allocate + CALL Int2_Array_Allocate + ALLOCATE(FF(MaxtuvGam)) +! +!$OMP DO SCHEDULE(DYNAMIC, 1) + DO II = NShel_RI, 1, -1 +! DO II = 1, NShel_RI + IAtomA = KAtom_RI(II) + IAnglA = KType_RI(II) + ACentX = Centr(1,IAtomA) + ACentY = Centr(2,IAtomA) + ACentZ = Centr(3,IAtomA) + IPrim1 = KStart_RI(II) + IPrim2 = IPrim1 + KontG_RI(II) - 1 + ITemp = 0 + DO I = IPrim1, IPrim2 + ITemp = ITemp + 1 + ExpntA(ITemp) = Expnt_RI(I) + END DO +! + JJ = 1 + IAtomB = IAtomA + IAnglB = 0 ! s-type + BCentX = Centr(1,IAtomB) + BCentY = Centr(2,IAtomB) + BCentZ = Centr(3,IAtomB) + ExpntB(1) = Zero +! + R2AB = Zero + IJPrim = 0 + DO I = IPrim1, IPrim2 + ExpA = ExpntA(I-IPrim1+1) + ExpAR2 = ExpA * R2AB + ExpP = ExpA + ExpPI = One / ExpP + ExpKAB = Zero + IJPrim = IJPrim + 1 + PreFactAB(IJPrim) = One + ExpntP(IJPrim) = ExpP + ExpPHalf(IJPrim) = Half * ExpPI + CCoefAB(IJPrim) = CCoef_RI(I) + PX(IJPrim) = ACentX + PY(IJPrim) = ACentY + PZ(IJPrim) = ACentZ + PAX(IJPrim) = Zero + PAY(IJPrim) = Zero + PAZ(IJPrim) = Zero + PBX(IJPrim) = Zero + PBY(IJPrim) = Zero + PBZ(IJPrim) = Zero + END DO + NPIJ = IJPrim + IF (NPIJ == 0) GO TO 100 +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefAB, CContAB, IAnglA, IAnglB, NPIJ) +! +! o Generate E-coefficients for A and B +! + CALL MDInt2_ECoef1(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) +! + DO KK = 1, II +!MPI parallel + IF (MOD(KK, NProcs) /= MyRank) GO TO 200 +! IF (MOD(KK, NProcsMO) /= MyRankMO) GO TO 200 +! IF (MOD(KK, NProcsMat) /= MyRankMat) GO TO 200 +!MPI parallel + IAtomC = KAtom_RI(KK) + IAnglC = KType_RI(KK) + CCentX = Centr(1,IAtomC) + CCentY = Centr(2,IAtomC) + CCentZ = Centr(3,IAtomC) + KPrim1 = KStart_RI(KK) + KPrim2 = KPrim1 + KontG_RI(KK) - 1 + KTemp = 0 + DO K = KPrim1, KPrim2 + KTemp = KTemp + 1 + ExpntC(KTemp) = Expnt_RI(K) + END DO +! + LL = 1 + IAtomD = IAtomC + IAnglD = 0 ! s-type + DCentX = Centr(1,IAtomD) + DCentY = Centr(2,IAtomD) + DCentZ = Centr(3,IAtomD) + ExpntD(1) = Zero +! + R2CD = Zero + KLPrim = 0 + DO K = KPrim1, KPrim2 + ExpC = ExpntC(K-KPrim1+1) + ExpCR2 = ExpC * R2CD + ExpQ = ExpC + ExpQI = One / ExpQ + ExpKCD = Zero + KLPrim = KLPrim + 1 + PreFactCD(KLPrim) = One + ExpntQ(KLPrim) = ExpQ + ExpQHalf(KLPrim) = Half * ExpQI + CCoefCD(KLPrim) = CCoef_RI(K) + QX(KLPrim) = CCentX + QY(KLPrim) = CCentY + QZ(KLPrim) = CCentZ + QCX(KLPrim) = Zero + QCY(KLPrim) = Zero + QCZ(KLPrim) = Zero + QDX(KLPrim) = Zero + QDY(KLPrim) = Zero + QDZ(KLPrim) = Zero + END DO + NPKL = KLPrim + IF (NPKL == 0) GO TO 200 +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefCD, CContCD, IAnglC, IAnglD, NPKL) +! +! o Generate E-coefficients for C and D +! + CALL MDInt2_ECoef1(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) +! +! o Generate R-integrals +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + ExpnPQ = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1(KL,IJ) = ExpntP(IJ) * ExpntQ(KL) / ExpnPQ + ExpnPQ = ExpntP(IJ) * ExpntQ(KL) * SQRT(ExpnPQ) + ExpntPQ2(KL,IJ) = Pi252 / ExpnPQ ! Adsorption + PQX(KL,IJ) = PX(IJ) - QX(KL) + PQY(KL,IJ) = PY(IJ) - QY(KL) + PQZ(KL,IJ) = PZ(IJ) - QZ(KL) + END DO + END DO + CALL MDInt2_R0tuv(NPIJ, NPKL) +! +! o Construct two-electron integrals +! + IF (Spherical) THEN + CALL RIMP2_RIInt2_MDInt2_ERI2c_Sph(II, JJ, KK, LL, NPIJ, NPKL, RWork1) + ELSE + CALL RIMP2_RIInt2_MDInt2_ERI2c_Car(II, JJ, KK, LL, NPIJ, NPKL, RWork1) + END IF +! + 200 CONTINUE +! + END DO +! + 100 CONTINUE +! + END DO +!$OMP END DO +! +! o Deallocate memory +! + CALL Int2_Deallocate + CALL Int2_ECoef_Deallocate + CALL Int2_Int2e_Deallocate + CALL Int2_Array_Deallocate + DEALLOCATE(FF) +!$OMP END PARALLEL + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_RIInt2c = TimeEnd - TimeBgn + WTime_RIInt2c = TimeEnd - TimeBgn +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_Allreduce(RWork1, RIInt2c, NBC_RI, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD, IErr) +! CALL MPI_Allreduce(RWork1, RIInt2c, NBC_RI, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_MO, IErr) +! CALL MPI_Allreduce(RWork1, RIInt2c, NBC_RI, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_MAT, IErr) + DEALLOCATE(RWork1) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_RIInt2cC = TimeEnd - TimeBgn + WTime_RIInt2cC = TimeEnd - TimeBgn +! + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (RIInt2c calc ) :", F12.2)', Time_RIInt2c + PRINT '(" ..... CPU time (RIInt2c comm ) :", F12.2)', Time_RIInt2cC + PRINT '(" ..... WALL time (RIInt2c calc ) :", F12.2)', WTime_RIInt2c + PRINT '(" ..... WALL time (RIInt2c comm ) :", F12.2)', WTime_RIInt2cC + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_mdint2_pscreen_mpiomp.f90 b/src/mp2/rimp2_riint2_mdint2_pscreen_mpiomp.f90 new file mode 100644 index 0000000..b38252c --- /dev/null +++ b/src/mp2/rimp2_riint2_mdint2_pscreen_mpiomp.f90 @@ -0,0 +1,200 @@ + SUBROUTINE RIMP2_RIInt2_MDInt2_PScreen_MPIOMP +! + USE MP2_Basis_Module, ONLY : Spherical, Centr + USE MP2_Constant_Module, ONLY : Zero, Half, One, Pi252, RLN10 + USE MP2_Parameter_Module, ONLY : MaxSgmt + USE Int2_Module, ONLY : IAnglA, IAnglB, IAnglC, IAnglD, PreFactAB, PreFactCD, CCoefAB, CCoefCD, & + & PX, PY, PZ, PAX, PAY, PAZ, PBX, PBY, PBZ, QX, QY, QZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & CContAB, CContCD, ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ, ThrPrim + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf + USE Int2_Int2e_Module, ONLY : ExpntPQ1, ExpntPQ2, PQX, PQY, PQZ + USE Int2_Gamma_Module, ONLY : FF, MaxtuvGam + USE RIMP2_Module, ONLY : SchwInt_RI + USE RIMP2_Basis_Module, ONLY : NShel_RI, KSTart_RI, KAtom_RI, KType_RI, KontG_RI, Expnt_RI, CCoef_RI + USE RIMP2_Parameter_Module, ONLY : MaxShel_RI +! + IMPLICIT NONE +! + INTEGER :: II, JJ, KK, LL, IJ, KL, I, K, ITemp, KTemp + INTEGER :: IAtomA, IAtomB, IAtomC, IAtomD + INTEGER :: IPrim1, KPrim1, IPrim2, KPrim2 + REAL(8) :: ExpA, ExpC, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ + REAL(8) :: ACentX, ACentY, ACentZ + REAL(8) :: CCentX, CCentY, CCentZ + REAL(8) :: R2AB, R2CD + REAL(8) :: ThrFac +! +! o E-coefficients +! + INTEGER :: IJPrim, KLPrim + INTEGER :: NPIJ, NPKL + REAL(8) :: ExpKAB, ExpKCD +! +! o Initialization +! + ThrFac = RLN10 * LOG10(ThrPrim) +! +! o Initialization of SchwInt +! + CALL DCOPY(MaxShel_RI, Zero, 0, SchwInt_RI, 1) +! +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP&PRIVATE(II, IAtomA, ACentX, ACentY, ACentZ, I, IPrim1, IPrim2, ITemp, & +!$OMP& JJ, IAtomB, & +!$OMP& KK, IAtomC, CCentX, CCentY, CCentZ, K, KPrim1, KPrim2, KTemp, & +!$OMP& LL, IAtomD, & +!$OMP& R2AB, IJPrim, ExpA, ExpAR2, ExpP, ExpPI, ExpKAB, NPIJ, IJ, & +!$OMP& R2CD, KLPrim, ExpC, ExpCR2, ExpQ, ExpQI, ExpKCD, NPKL, KL, & +!$OMP& ExpnPQ) +! +! o Allocate memory +! + CALL Int2_Allocate + CALL Int2_ECoef_Allocate + CALL Int2_Int2e_Allocate + CALL Int2_Array_Allocate + ALLOCATE(FF(MaxtuvGam)) +! +!$OMP DO SCHEDULE(DYNAMIC, 1) + DO II = 1, NShel_RI + IAtomA = KAtom_RI(II) + IAnglA = KType_RI(II) + ACentX = Centr(1,IAtomA) + ACentY = Centr(2,IAtomA) + ACentZ = Centr(3,IAtomA) + IPrim1 = KStart_RI(II) + IPrim2 = IPrim1 + KontG_RI(II) - 1 + ITemp = 0 + DO I = IPrim1, IPrim2 + ITemp = ITemp + 1 + ExpntA(ITemp) = Expnt_RI(I) + END DO +! + JJ = 1 + IAtomB = IAtomA + IAnglB = 0 ! s-type +! + R2AB = Zero + IJPrim = 0 + DO I = IPrim1, IPrim2 + ExpA = ExpntA(I-IPrim1+1) + ExpAR2 = ExpA * R2AB + ExpP = ExpA + ExpPI = One / ExpP + IJPrim = IJPrim + 1 + PreFactAB(IJPrim) = One + ExpntP(IJPrim) = ExpP + ExpPHalf(IJPrim) = Half * ExpPI + CCoefAB(IJPrim) = CCoef_RI(I) + PX(IJPrim) = ACentX + PY(IJPrim) = ACentY + PZ(IJPrim) = ACentZ + PAX(IJPrim) = Zero + PAY(IJPrim) = Zero + PAZ(IJPrim) = Zero + PBX(IJPrim) = Zero + PBY(IJPrim) = Zero + PBZ(IJPrim) = Zero + END DO + NPIJ = IJPrim + IF (NPIJ == 0) GO TO 100 +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefAB, CContAB, IAnglA, IAnglB, NPIJ) +! +! o Generate E-coefficients for A and B +! + CALL MDInt2_ECoef1(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) +! + KK = II + IAtomC = KAtom_RI(KK) + IAnglC = KType_RI(KK) + CCentX = Centr(1,IAtomC) + CCentY = Centr(2,IAtomC) + CCentZ = Centr(3,IAtomC) + KPrim1 = KStart_RI(KK) + KPrim2 = KPrim1 + KontG_RI(KK) - 1 + KTemp = 0 + DO K = KPrim1, KPrim2 + KTemp = KTemp + 1 + ExpntC(KTemp) = Expnt_RI(K) + END DO +! + LL = 1 + IAtomD = IAtomC + IAnglD = 0 ! s-type +! + R2CD = Zero + KLPrim = 0 + DO K = KPrim1, KPrim2 + ExpC = ExpntC(K-KPrim1+1) + ExpCR2 = ExpC * R2CD + ExpQ = ExpC + ExpQI = One / ExpQ + KLPrim = KLPrim + 1 + PreFactCD(KLPrim) = One + ExpntQ(KLPrim) = ExpQ + ExpQHalf(KLPrim) = Half * ExpQI + CCoefCD(KLPrim) = CCoef_RI(K) + QX(KLPrim) = CCentX + QY(KLPrim) = CCentY + QZ(KLPrim) = CCentZ + QCX(KLPrim) = Zero + QCY(KLPrim) = Zero + QCZ(KLPrim) = Zero + QDX(KLPrim) = Zero + QDY(KLPrim) = Zero + QDZ(KLPrim) = Zero + END DO + NPKL = KLPrim + IF (NPKL == 0) GO TO 100 +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefCD, CContCD, IAnglC, IAnglD, NPKL) +! +! o Generate E-coefficients for C and D +! + CALL MDInt2_ECoef1(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) +! +! o Generate R-integrals +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + ExpnPQ = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1(KL,IJ) = ExpntP(IJ) * ExpntQ(KL) / ExpnPQ + ExpnPQ = ExpntP(IJ) * ExpntQ(KL) * SQRT(ExpnPQ) + ExpntPQ2(KL,IJ) = Pi252 / ExpnPQ ! Adsorption + PQX(KL,IJ) = PX(IJ) - QX(KL) + PQY(KL,IJ) = PY(IJ) - QY(KL) + PQZ(KL,IJ) = PZ(IJ) - QZ(KL) + END DO + END DO + CALL MDInt2_R0tuv(NPIJ, NPKL) +! +! o Evaluate ERIs +! + IF (Spherical) THEN + CALL RIMP2_MDInt2_ERI_PScreen_Sph(II, JJ, KK, LL, NPIJ, NPKL) + ELSE + CALL RIMP2_MDInt2_ERI_PScreen_Car(II, JJ, KK, LL, NPIJ, NPKL) + END IF +! + 100 CONTINUE +! + END DO +!$OMP END DO +! +! o Deallocate memory +! + CALL Int2_Deallocate + CALL Int2_ECoef_Deallocate + CALL Int2_Int2e_Deallocate + CALL Int2_Array_Deallocate + DEALLOCATE(FF) +!$OMP END PARALLEL +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_pscreen_allocate.f90 b/src/mp2/rimp2_riint2_pscreen_allocate.f90 new file mode 100644 index 0000000..e037cb1 --- /dev/null +++ b/src/mp2/rimp2_riint2_pscreen_allocate.f90 @@ -0,0 +1,10 @@ + SUBROUTINE RIMP2_RIInt2_PScreen_Allocate +! + USE RIMP2_Module, ONLY : SchwInt_RI + USE RIMP2_Parameter_Module, ONLY : MaxShel_RI +! + IMPLICIT NONE +! + ALLOCATE(SchwInt_RI(MaxShel_RI)) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_riint2_read_input_mpi.F90 b/src/mp2/rimp2_riint2_read_input_mpi.F90 new file mode 100644 index 0000000..2df7a3b --- /dev/null +++ b/src/mp2/rimp2_riint2_read_input_mpi.F90 @@ -0,0 +1,65 @@ + SUBROUTINE RIMP2_RIInt2_Read_Input_MPI +! + USE MP2_Module, ONLY : ThrPre, PScreen + USE Int2_Module, ONLY : IntType, ThrInt, ThrPrim, DoMD4 + USE RIInt2_Module, ONLY : ThrRI + USE MPI_Module, ONLY : MyRank, MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER, PARAMETER :: IO = 99 + INTEGER :: IErr +! + NAMELIST /RIInt2/ IntType, ThrInt, ThrPrim, ThrPre, PScreen, ThrRI +! + IntType = 'MD4' + ThrInt = 1.0D-13 + ThrPrim = 1.0D-20 + PScreen = .FALSE. + ThrPre = 1.0D-12 + ThrRI = 1.0D-6 +! + IF (MPIIO) THEN +! + OPEN(UNIT=IO, FILE='INPUT', STATUS='OLD', ACCESS='SEQUENTIAL') +! +! o Read NAMELIST RIInt2 +! + REWIND(IO) + READ(IO, RIInt2, END=9010, ERR=9000) + GO TO 9010 + 9000 CONTINUE + 9010 CONTINUE +! + CLOSE(IO) +! + END IF +! + CALL MPI_Bcast(IntType, 8, MPI_CHARACTER, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(PScreen, 1, MPI_LOGICAL, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(ThrInt, 1, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(ThrPre, 1, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) + CALL MPI_Bcast(ThrRI, 1, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! +! o Transform lower-case letters to upper-case ones +! + CALL Util_TransChar(IntType, 8) +! + IntType = 'MD4' + IF (MyRank == 0) THEN + WRITE(*,*) 'o IntType = ', TRIM(IntType) + WRITE(*,*) 'o ThrInt = ', ThrInt + WRITE(*,*) 'o ThrPrim = ', ThrPrim + WRITE(*,*) 'o PScreen = ', PScreen + WRITE(*,*) 'o ThrPre = ', ThrPre + WRITE(*,*) 'o ThrRI = ', ThrRI + END IF +! +! o Type of integrals +! + DoMD4 = .FALSE. + IF ((TRIM(IntType) == 'MD') .OR. (TRIM(IntType) == 'MD4')) DoMD4 = .TRUE. +! + END SUBROUTINE diff --git a/src/mp2/rimp2_rmp2energy_incore_v_mpiomp.F90 b/src/mp2/rimp2_rmp2energy_incore_v_mpiomp.F90 new file mode 100644 index 0000000..08a09c0 --- /dev/null +++ b/src/mp2/rimp2_rmp2energy_incore_v_mpiomp.F90 @@ -0,0 +1,739 @@ + SUBROUTINE RIMP2_RMP2Energy_InCore_V_MPIOMP +! +! o 4c integral generation and RMP2 energy accumulation +! + USE MP2_Module, ONLY : IOccBat, NOccBat, LenOccBat, NOccBat_per_Proc, NMO, & + & NActO, NActV, NFrzO, EMP2, ESCSMP2, E1, E2T, E2S, E2, E2SCS, Name, IPrint + USE RIMP2_Module, ONLY : NBF_RI, RIInt3c3a + Use MP2_Constant_Module, ONLY : Zero, One, Two, Three, P12 + USE MPI_Module, ONLY : NProcs, MyRank, MPIIO, IORank, MPI_COMM_IO, MPI_COMM_MO, NProcsMO, MyRankMO, & + & MPI_COMM_MAT, NProcsMat, MyRankMat +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + REAL(8) :: E2TP, E2SP, E2Tab, E2Sab + REAL(8) :: T2, Fac + REAL(8) :: EigIb, EigIab, EigIjab, EigIi + INTEGER :: IaBat, IbBat, Ii, Ij, Ia, Ib + INTEGER :: IaBg, IaEd, IbBg, IbEd, IaBg_Proc, IbBg_Proc, Ib_Send + INTEGER :: I, J + INTEGER :: NMOInt3BufSize + INTEGER :: NHOMO + INTEGER :: IaBat_Proc, IbBat_Proc, Jranksend, Jrankrecv, Jrank_diff, IaBat_Proc_End + integer :: Jranksend_1, Jrankrecv_1 + INTEGER :: NOccBat_per_Proc_half, NProcs_half, IaBatBg + INTEGER :: IErr + INTEGER :: ireq(2) + LOGICAL :: EvenProcs, ExchIBat + INTEGER :: NBF_RI_per_ProcMat + INTEGER, ALLOCATABLE :: istat1(:), istat2(:), istat3(:) + + ! REAL(8), ALLOCATABLE, target :: MOInt3ck(:,:) + REAL(8), pointer :: MOInt3ck(:,:) +#ifndef USE_GPU + integer, parameter :: NUM_STREAM = 1 + REAL(8), allocatable, target :: RWork2_Pool(:,:,:) + REAL(8), allocatable, target :: CommBuf(:,:,:) +#else + ! *** for GPU *** + integer, parameter :: NUM_STREAM = 3 + REAL(8), allocatable, target, pinned :: RWork2_Pool(:,:,:) + REAL(8), allocatable, target, pinned :: CommBuf(:,:,:) +#endif + REAL(8), pointer :: RWork2(:,:) + REAL(8), pointer :: SendBuf(:,:) + REAL(8), pointer :: RecvBuf(:,:) + integer :: SendBufId + integer :: RecvBufId + + REAL(8), ALLOCATABLE :: Eig(:) + REAL(8), allocatable :: MOIntSome(:,:) +! +! + REAL(8) :: TimeBgn, TimeEnd, Time_MOI, Time_EMP2, WTimeBgn, WTimeEnd, WTime_MOI, WTime_EMP2 + REAL(8) :: Time_T3C, Time_MOIC, Time_EMP2C, WTime_T3C, WTime_MOIC, WTime_EMP2C +! + real(8), parameter :: maxMem = 1e9 + ! real(8), parameter :: maxMem = 5e8 + integer :: id_st + integer, parameter :: NUM_EVENT = NUM_STREAM*2 + integer :: id_ev, id_ev_next + integer :: id_A, id_Am + integer :: id_B, id_Bm + integer :: maxMN + integer :: nGrp, nGrpMax, nBlk + integer :: lenB, lenA + integer :: OfstI, OfstJ + integer :: Ia_0, Ia_1 ! Ia = Ia_0 + Ia_1 + integer :: Ib_0, Ib_1 ! Ib = Ib_0 + Ib_1 + integer :: m, n, k + integer :: lda, ldb, ldc + integer, allocatable :: devptr_A(:), devptr_B(:), devptr_C(:) + integer :: count_dgemm ! debug + + integer :: Mod_NActO_NProcsMat + integer :: IiBgn, IiEnd, leni + integer :: Max_LCount, LCount, LNumber, LNumber_Base + integer, allocatable :: Ia_0_list(:), Ib_0_list(:) + integer, allocatable :: cflag_set_mat_A(:), cflag_set_mat_B(:) + + integer, allocatable :: commIndexEach(:) + integer, allocatable :: commSizeEach(:) + integer :: commPhase, commCount, commSizeTotal + integer :: chunk, myChunk + + Time_T3C = Zero + Time_MOI = Zero + Time_MOIC = Zero + Time_EMP2 = Zero + Time_EMP2C = Zero + WTime_T3C = Zero + WTime_MOI = Zero + WTime_MOIC = Zero + WTime_EMP2 = Zero + WTime_EMP2C = Zero + + NBF_RI_per_ProcMat = NBF_RI / NProcsMat + if (MOD(NBF_RI, NProcsMat) > MyRankMat) then + NBF_RI_per_ProcMat = NBF_RI_per_ProcMat + 1 + end if + + leni = NActO(1) / NProcsMat + Mod_NActO_NProcsMat = MOD(NActO(1), NProcsMat) + if (Mod_NActO_NProcsMat > MyRankMat) then + IiBgn = leni * MyRankMat + MyRankMat + 1 + IiEnd = IiBgn + leni + else + IiBgn = leni * MyRankMat + Mod_NActO_NProcsMat + 1 + IiEnd = IiBgn + leni - 1 + end if + +! write(*, *) 'MyRankMat=', MyRankMat, 'NBF_RI_per_ProcMat =', NBF_RI_per_ProcMat + + ! + m = NActO(1) + n = NActO(1) + k = NBF_RI_per_ProcMat + maxMN = sqrt(maxMem/8 + k*k) - k + + nGrp = (NActO(1)*LenOccBat + maxMN-1) / maxMN + if (nGrp <= 1) nGrp = 2 ! test + + nBlk = (LenOccBat + nGrp-1) / nGrp +#ifndef USE_MERGE + nBlk = 1 ! When nBlk=1, this code behave as if original one +#endif + + nGrp = (LenOccBat + nBlk-1) / nBlk + CALL MPI_Allreduce( nGrp, nGrpMax, 1, MPI_INTEGER, MPI_MAX, MPI_COMM_WORLD, ierr ) + nGrp = nGrpMax + + ALLOCATE(devptr_A(1:NUM_STREAM), devptr_B(1:NUM_STREAM), devptr_C(1:NUM_STREAM)) + + Max_LCount = (nGrp+1) * (nGrp+1) + ALLOCATE(Ia_0_list(Max_LCount), Ib_0_list(Max_LCount)) + ALLOCATE(cflag_set_mat_A(nGrp+1), cflag_set_mat_B(nGrp+1)) + + allocate(commSizeEach(Max_LCount), commIndexEach(Max_LCount)) + + commCount = (nGrp) * (nGrp+1) / 2 + +#ifdef DEBUG + if (MyRank == 0) then + write(*,*) "# NBF_RI:", NBF_RI + write(*,*) "# NActO(1):", NActO(1) + write(*,*) "# LenOccBat:", LenOccBat + write(*,*) "# maxMem:", maxMem + write(*,*) "# maxMN:", maxMN + write(*,*) "# nBlk:", nBlk + write(*,*) "# nGrp:", nGrp + write(*,*) "# Max_LCount:", Max_LCount + write(*,*) "# NUM_STREAM:", NUM_STREAM + write(*,'(a,3i8)') "# M,N,K:", m, n, k + endif +#endif + count_dgemm = 0 ! debug +! +! o Memory allocation +! + ! ALLOCATE(MOInt3ck(NBF_RI*NActO(1),LenOccBat)) + ! ALLOCATE(CommBuf(NBF_RI_per_ProcMat*NActO(1),LenOccBat,2)) + ALLOCATE(CommBuf(NBF_RI_per_ProcMat*NActO(1),LenOccBat,2)) + + Jrankrecv_1 = mod( MyRankMO + 1 + NProcsMO, NProcsMO ) + Jranksend_1 = mod( MyRankMO - 1 + NProcsMO, NProcsMO ) + + m = NActO(1) * nBlk + n = NActO(1) * nBlk + k = NBF_RI_per_ProcMat + lda = k + ldb = k + ldc = m + ALLOCATE(MOIntSome(m,n)) + ALLOCATE(RWork2_Pool(m,n,NUM_STREAM)) + +#ifdef USE_GPU + ! + ! initialize cublaas + ! + CALL CPU_TIME(TimeBgn) + call mpi_barrier(MPI_COMM_WORLD,ierr) ! not essential, just make measured time meaningful + call cublas_init() + ! allocate memory space for matrix A,B and C on GPU + do id_st = 1, NUM_STREAM + call cublas_alloc( devptr_A(id_st), m, k ) + call cublas_alloc( devptr_B(id_st), k, n ) + call cublas_alloc( devptr_C(id_st), m, n ) + enddo + call mpi_barrier(MPI_COMM_WORLD,ierr) ! not essential, just make measured time meaningful + CALL CPU_TIME(TimeEnd) +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'("# gpu init/alloc time",F12.2)') TimeEnd - TimeBgn + end if +#endif +#endif + + ALLOCATE(Eig(NMO)) + ALLOCATE(istat1(MPI_STATUS_SIZE)) + ALLOCATE(istat2(MPI_STATUS_SIZE)) + ALLOCATE(istat3(MPI_STATUS_SIZE)) +! + NMOInt3BufSize = NBF_RI_per_ProcMat * NActO(1) * LenOccBat + NHOMO = NFrzO(1) + NActO(1) +! + EvenProcs = .FALSE. + IF (MOD(NProcsMO, 2) == 0) THEN + EvenProcs = .TRUE. + END IF + + ! + commIndexEach(:) = 0 + commSizeEach(:) = 0 + commSizeTotal = 0 + chunk = (LenOccBat + commCount - 1) / commCount + DO commPhase = 1, commCount + commIndexEach(commPhase) = chunk * (commPhase-1) + 1 + myChunk = LenOccBat - commIndexEach(commPhase) + 1 + if ( myChunk > chunk ) myChunk = chunk + if ( myChunk < 0 ) myChunk = 0 + + commSizeEach(commPhase) = myChunk * (NBF_RI_per_ProcMat * NActO(1)) + commSizeTotal = commSizeTotal + commSizeEach(commPhase) +#ifdef DEBUG + if ( myRank == 0 ) then + write(*,'(a,3i6,i10)') & + "# comm phase, start index, chunk, comm size, ", commPhase, & + commIndexEach(commPhase), & + myChunk, & + commSizeEach(commPhase) + endif +#endif + End DO + if ( commSizeTotal /= NMOInt3BufSize ) then + write(*,'(a,2i10)') "# wrong comm size, ", commSizeTotal, NMOInt3BufSize + stop + endif + ! + +! +! o Read orbital energies +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".OrbEne" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO, *) Eig(1:NMO) + CLOSE(IO) + END IF + CALL MPI_Bcast(Eig, NMO, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + IF ((MyRank == 0) .AND. (IPrint >= 1)) THEN + WRITE(*, *) '+++++ Orbital energy (Alpha) +++++' + WRITE(*, '(10F12.6)') Eig(1:NMO) + END IF +! +! o Calculation of RMP2 correlation energy +! + NProcs_half = NProcsMO / 2 + NOccBat_per_Proc_half = NOccBat_per_Proc / 2 +! + E2TP = Zero + E2SP = Zero +! + IbBat = MyRankMO * NOccBat_per_Proc + 1 + IbBg_Proc = IOccBat(1,IbBat,1) + IaBg_Proc = IbBg_Proc +!MPI Parallel + DO IbBat_Proc = 1, NOccBat_per_Proc +!MPI Parallel + + IbBat = MyRankMO * NOccBat_per_Proc + IbBat_Proc + IbBg = IOccBat(1,IbBat,1) + 1 + Ib_Send = IbBg - IbBg_Proc +! +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6,a,i6,a,i6)') '# Ib_Send=', Ib_Send,', IbBg=',IbBg,', IbBg_Proc=',IbBg_Proc + endif +#endif +! + RecvBuf => RIInt3c3a(:,Ib_Send:) +! + DO Jrank_diff = 0, NProcs_half +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6,a,i6)') '# Jrank_diff =', Jrank_diff, ', NProcs_half=', NProcs_half + endif +#endif + ExchIBat = EvenProcs .AND. (jrank_diff == NProcs_half) + Jrankrecv = MyRankMO + jrank_diff + Jranksend = MyRankMO - jrank_diff + IF (Jrankrecv >= NProcsMO) Jrankrecv = Jrankrecv - NProcsMO + IF (Jranksend < 0) Jranksend = Jranksend + NProcsMO + IbBat = Jrankrecv * NOccBat_per_Proc + IbBat_Proc + IbBg = IOccBat(1,IbBat,1) + 1 + IbEd = IOccBat(1,IbBat,1) + IOccBat(2,IbBat,1) +! +! o Communicate three-center MO integral (jb|Q) with each process +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + + MOInt3ck => RecvBuf + + if ( Jrank_diff /= Nprocs_half ) then + ! call non-blocking MPI reqs to exchange data that will be used at next iteratoin (not for now) + RecvBufId = mod(Jrank_diff, 2) + 1 + SendBuf => MOInt3ck + RecvBuf => CommBuf(:,:,RecvBufId) + + ! at once + ! CALL MPI_ISend(SendBuf, NMOInt3BufSize, MPI_DOUBLE_PRECISION, Jranksend_1, 0, MPI_COMM_MO, ireq(1), IErr) + ! CALL MPI_IRecv(RecvBuf, NMOInt3BufSize, MPI_DOUBLE_PRECISION, Jrankrecv_1, 0, MPI_COMM_MO, ireq(2), IErr) + endif + + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3C = Time_T3C + TimeEnd - TimeBgn + WTime_T3C = WTime_T3C + WTimeEnd - WTimeBgn +! + IaBatBg = MyRankMO * NOccBat_per_Proc + IF (ExchIBat .AND. (MyRankMO <= Jrankrecv)) THEN + IF (IbBat_Proc > NOccBat_per_Proc_half) THEN + IaBatBg = MyRankMO * NOccBat_per_Proc + NOccBat_per_Proc / 2 + END IF + END IF + IF (ExchIBat .AND. (MyRankMO > Jrankrecv)) THEN + IF (IbBat_Proc <= NOccBat_per_Proc_half) THEN + IaBatBg = MyRankMO * NOccBat_per_Proc + NOccBat_per_Proc / 2 + END IF + END IF +! + IaBat_Proc_End = NOccBat_per_Proc + IF (Jrank_diff == 0) THEN + IaBat_Proc_End = IbBat_Proc + ELSE IF (ExchIBat) THEN + IaBat_Proc_End = NOccBat_per_Proc_half + END IF + +!MPI Parallel + DO IaBat_Proc = 1, IaBat_Proc_End +!MPI Parallel + IaBat = IaBatBg + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) + 1 + IaEd = IOccBat(1,IaBat,1) + IOccBat(2,IaBat,1) +! + LCount = 0 + DO Ib_0 = IbBg, IbEd, nBlk + lenB = IbEd - Ib_0 + 1 + if ( lenB > nBlk ) lenB = nBlk + J = Ib_0 - IbBg + 1 + + IF (IaBat == IbBat) IaEd = Ib_0 + lenB - 1 + + DO Ia_0 = IaBg, IaEd, nBlk + lenA = IaEd - Ia_0 + 1 + if ( lenA > nBlk ) lenA = nBlk + I = Ia_0 - IaBg_Proc + + LCount = LCount + 1 + Ib_0_List(LCount) = Ib_0 + Ia_0_List(LCount) = Ia_0 + ENDDO + ENDDO + cflag_set_mat_A(:) = 0 + cflag_set_mat_B(:) = 0 +! + ! if ( LCount < commCount ) then + ! write(*,'(a,i6,a,i6,a,i6)') "[WARN] myRank=", myRank, ", LCount=", LCount, ", commCount=", commCount + ! ! stop + ! endif +! +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6)') "# LCount:", LCount + write(*,'("# ",i6,":",i6,"-",i6,"(",i3,")",",",i6,"-",i6,"(",i3,")")') MyRank, & + IbBg, IbEd, IbEd - IbBg + 1, & + IaBg, IaEd, IaEd - IaBg + 1 + endif +#endif + + commPhase = 1 + if ( commSizeEach(commPhase) > 0 ) then + CALL MPI_ISend(SendBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jranksend_1, commPhase, MPI_COMM_MO, ireq(1), IErr) + CALL MPI_IRecv(RecvBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jrankrecv_1, commPhase, MPI_COMM_MO, ireq(2), IErr) + endif + + ! + ! + DO LNumber_Base = 1, LCount + (NUM_STREAM-1) + + ! + ! 1st half + ! + LNumber = LNumber_Base + if ( LNumber >= 1 .and. LNumber <= LCount ) then + + Ib_0 = Ib_0_List(LNumber) + lenB = IbEd - Ib_0 + 1 + if ( lenB > nBlk ) lenB = nBlk + J = Ib_0 - IbBg + 1 + ! test + id_B = (Ib_0-IbBg)/nBlk + 1 + id_Bm = mod(id_B - 1, NUM_STREAM) + 1 + + IF (IaBat == IbBat) IaEd = Ib_0 + lenB - 1 + + Ia_0 = Ia_0_List(LNumber) + lenA = IaEd - Ia_0 + 1 + if ( lenA > nBlk ) lenA = nBlk + I = Ia_0 - IaBg_Proc + ! test + id_A = (Ia_0-IaBg)/nBlk + 1 + id_Am = mod(id_A - 1, NUM_STREAM) + 1 + + m = NActO(1)*lenA + n = NActO(1)*lenB + k = NBF_RI_per_ProcMat + + id_st = mod(LNumber-1, NUM_STREAM) + 1 + RWork2 => RWork2_Pool(:,:,id_st) + + id_ev = mod(LNumber-1, NUM_EVENT) + 1 + id_ev_next = mod(id_ev, NUM_EVENT) + 1 +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i4,a,i4,a,i6,a,i4,a,i6,a,i4,a,3i6)') & + "# H1: LNumber:", LNumber, ", id_st:", id_st, & + ", Ib_0:", Ib_0, ", lenB:", lenB, & + ", Ia_0:", Ia_0, ", lenA:", lenA, & + ", (m,n,k):", m, n, k + write(*,'(a,i3,a,i3,a,i3,a,i3)') "# id_B=", id_B, ", id_A=", id_A, & + ", id_ev=", id_ev, ", id_ev_next=", id_ev_next + endif +#endif +! +! o Evaluation of four-center MO integrals (ia|jb) from three-center integrals +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + ! DGEMM ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC ) +#ifdef USE_GPU + ! wait for previous send to complete + call cublas_ev_wait( id_ev, id_st ) + + ! send matrix B to GPU + if ( cflag_set_mat_B(id_B) == 0 ) then + call cublas_set_matrix_async( k, n, MOInt3ck (1,J), ldb, devptr_B(id_Bm), ldb, id_st ) + cflag_set_mat_B(id_B) = 1 + endif + ! send matrix A to GPU + if ( nGrp <= NUM_STREAM ) then + if ( cflag_set_mat_A(id_A) == 0 ) then + call cublas_set_matrix_async( k, m, RIInt3c3a(1,I), lda, devptr_A(id_Am), lda, id_st ) + cflag_set_mat_A(id_A) = 1 + endif + else + id_Am = id_st + call cublas_set_matrix_async( k, m, RIInt3c3a(1,I), lda, devptr_A(id_Am), lda, id_st ) + endif + + ! + call cublas_ev_rec( id_ev_next, id_st ) + + ! wait for previous dgemm to complete + call cublas_ev2_wait( id_ev, id_st ) + + ! run dgemm on GPU + call cublas_dgemm_async('T', 'N', m, n, k, One, & + devptr_A(id_Am), lda, & + devptr_B(id_Bm), ldb, Zero, & + devptr_C(id_st), ldc, id_st ) + + ! + call cublas_ev2_rec( id_ev_next, id_st ) + + ! get matrix C from GPU + call cublas_get_matrix_async( m, n, devptr_C(id_st), ldc, RWork2, ldc, id_st ) + + ! debug + ! call cublas_st_sync( id_st ) +#else + CALL DGEMM('T', 'N', m, n, k, One, & + RIInt3c3a(1,I), lda, & + MOInt3ck (1,J), ldb, Zero, & + RWork2, ldc ) +#endif + count_dgemm = count_dgemm + 1 ! debug + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_MOI = Time_MOI + TimeEnd - TimeBgn + WTime_MOI = WTime_MOI + WTimeEnd - WTimeBgn + endif + ! + ! end of 1st half + ! + + ! + ! 2nd half + ! + LNumber = LNumber_Base - (NUM_STREAM-1) + + if ( LNumber >= 1 .and. LNumber <= LCount ) then + + Ib_0 = Ib_0_List(LNumber) + lenB = IbEd - Ib_0 + 1 + if ( lenB > nBlk ) lenB = nBlk + J = Ib_0 - IbBg + 1 + + IF (IaBat == IbBat) IaEd = Ib_0 + lenB - 1 + + Ia_0 = Ia_0_List(LNumber) + lenA = IaEd - Ia_0 + 1 + if ( lenA > nBlk ) lenA = nBlk + I = Ia_0 - IaBg_Proc + + m = NActO(1)*lenA + n = NActO(1)*lenB + k = NBF_RI_per_ProcMat + + id_st = mod(LNumber-1, NUM_STREAM) + 1 + RWork2 => RWork2_Pool(:,:,id_st) +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i4,a,i4,a,i6,a,i4,a,i6,a,i4,a,3i6)') & + "# H2: LNumber:", LNumber, ", id_st:", id_st, & + ", Ib_0:", Ib_0, ", lenB:", lenB, & + ", Ia_0:", Ia_0, ", lenA:", lenA, & + ", (m,n,k):", m, n, k + endif +#endif + commPhase = LNumber + if ( commPhase <= commCount .and. commSizeEach(commPhase) > 0 ) then + CALL MPI_Wait(ireq(1), istat1, IErr) + CALL MPI_Wait(ireq(2), istat2, IErr) + endif + + commPhase = LNumber + 1 + if ( commPhase <= commCount .and. commSizeEach(commPhase) > 0 ) then + CALL MPI_ISend(SendBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jranksend_1, commPhase, MPI_COMM_MO, ireq(1), IErr) + CALL MPI_IRecv(RecvBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jrankrecv_1, commPhase, MPI_COMM_MO, ireq(2), IErr) + endif + +#ifdef USE_GPU + call cublas_st_sync( id_st ) +#endif + ! + ! do reductoin sum for dgemm result among processes in a MPI_COMM_MAT group + ! typical number of process in a MPI_COMM_MAT is upto 8 (might be more in case of 10K processes) + ! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_Allreduce(RWork2, MOIntSome, ldc*n, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_MAT, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_MOIC = Time_MOIC + TimeEnd - TimeBgn + WTime_MOIC = WTime_MOIC + WTimeEnd - WTimeBgn + +! +! o Evaluation of MP2 correlation energy for ij orbital pair +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + ! + do Ib_1 = 1, lenB + do Ia_1 = 1, lenA + Ib = Ib_0 + ib_1 - 1 + Ia = Ia_0 + Ia_1 - 1 + if ((IaBat == IbBat) .and. (Ia > Ib)) cycle + + EigIb = - Eig(Ib+NHOMO) + EigIab = EigIb - Eig(Ia+NHOMO) +! + OfstJ = (Ib_1 - 1)*NActO(1) + OfstI = (Ia_1 - 1)*NActO(1) +! + E2Tab = Zero + E2Sab = Zero + +!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(Ii, Ij, EigIjab, EigIi, T2) +!$OMP DO REDUCTION(+: E2Tab, E2Sab) + DO Ij = 1, NActO(1) + EigIjab = EigIab + Eig(Ij+NFrzO(1)) + DO Ii = IiBgn, IiEnd + EigIi = Eig(Ii+NFrzO(1)) + T2 = MOIntSome(Ii+OfstI,Ij+OfstJ) / (EigIjab + EigIi) + E2Tab = E2Tab + T2 * (MOIntSome(Ii+OfstI,Ij+OfstJ) - MOIntSome(Ij+OfstI,Ii+OfstJ)) + E2Sab = E2Sab + T2 * MOIntSome(Ii+OfstI,Ij+OfstJ) + END DO + END DO +!$OMP END DO +!$OMP END PARALLEL +! + IF (Ia /= Ib) THEN + Fac = Two + ELSE + Fac = One + END IF + E2TP = E2TP + Fac * E2Tab + E2SP = E2SP + Fac * E2Sab +! + end DO + end DO + ! + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_EMP2 = Time_EMP2 + TimeEnd - TimeBgn + WTime_EMP2 = WTime_EMP2 + WTimeEnd - WTimeBgn + ! + end if + ! end of 2nd half + + END DO + + ! + ! when commCount > LCount, following MPI reqs are necessary ... + ! + do LNumber = LCount+1, commCount + commPhase = LNumber + if ( commPhase <= commCount .and. commSizeEach(commPhase) > 0 ) then + CALL MPI_Wait(ireq(1), istat1, IErr) + CALL MPI_Wait(ireq(2), istat2, IErr) + endif + + commPhase = LNumber + 1 + if ( commPhase <= commCount .and. commSizeEach(commPhase) > 0 ) then + CALL MPI_ISend(SendBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jranksend_1, commPhase, MPI_COMM_MO, ireq(1), IErr) + CALL MPI_IRecv(RecvBuf(1,commIndexEach(commPhase)), commSizeEach(commPhase), & + MPI_DOUBLE_PRECISION, Jrankrecv_1, commPhase, MPI_COMM_MO, ireq(2), IErr) + endif + enddo + +! + END DO + + END DO + END DO +! +! o Memory deallocation +! +#ifdef USE_GPU + ! + ! finalize cublas + ! + CALL CPU_TIME(TimeBgn) + call mpi_barrier(MPI_COMM_WORLD,ierr) ! not essential, just make measured time meaningful + ! free buffer on GPU + do id_st = 1, NUM_STREAM + call cublas_free( devptr_A(id_st) ) + call cublas_free( devptr_B(id_st) ) + call cublas_free( devptr_C(id_st) ) + enddo + call cublas_fin() + call mpi_barrier(MPI_COMM_WORLD,ierr) ! not essential, just make measured time meaningful + CALL CPU_TIME(TimeEnd) +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'("# gpu free/fin time",F12.2)') TimeEnd - TimeBgn + write(*,*) "# count_dgemm:", count_dgemm + end if +#endif +#endif + + ! DEALLOCATE(MOInt3ck) + DEALLOCATE(CommBuf) + DEALLOCATE(MOIntSome) + DEALLOCATE(Eig) + DEALLOCATE(istat1) + DEALLOCATE(istat2) + DEALLOCATE(istat3) + DEALLOCATE(RWork2_Pool) + DEALLOCATE(Ia_0_list, Ib_0_list) + DEALLOCATE(cflag_set_mat_A, cflag_set_mat_B) + DEALLOCATE(devptr_A, devptr_B, devptr_C) + +! +! o Correct MP2 correlation energy +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_Allreduce(E2SP, E2S, 1, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD, IErr) + CALL MPI_Allreduce(E2TP, E2T, 1, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_EMP2C = Time_EMP2C + TimeEnd - TimeBgn + WTime_EMP2C = WTime_EMP2C + WTimeEnd - WTimeBgn +! + IF (MyRank == 0) THEN +! +! o Read the SCF energy +! + FBuf = TRIM(Name)//".TotEne" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO, *) EMP2 + CLOSE(IO) +! +! o Write the MP2 correlation energy +! + E2 = E2S + E2T + E2SCS = E2S * P12 + E2T / Three +! + WRITE(*, *) 'SCF energy =', EMP2 + WRITE(*, *) 'MP1 energy =', E1 + WRITE(*, *) 'MP2 energy (Singlet corr ) =', E2S + WRITE(*, *) 'MP2 energy (Triplet corr ) =', E2T + WRITE(*, *) 'MP2 energy (Total corr ) =', E2 + WRITE(*, *) 'SCS-MP2 energy (Total corr ) =', E2SCS +! +! o Write the total MP2 energy +! + ESCSMP2 = EMP2 + EMP2 = EMP2 + E1 + E2 + ESCSMP2 = ESCSMP2 + E1 + E2SCS +! + WRITE(*, *) 'Total MP2 energy =', EMP2 + WRITE(*, *) 'Total SCS-MP2 energy =', ESCSMP2 +! + PRINT '(" ..... CPU time (3/3k 2cints comm) :", F12.2)', Time_T3C + PRINT '(" ..... CPU time (4c Ints ) :", F12.2)', Time_MOI + PRINT '(" ..... CPU time (4c Ints comm ) :", F12.2)', Time_MOIC + PRINT '(" ..... CPU time (EMP2 corr. ) :", F12.2)', Time_EMP2 + PRINT '(" ..... CPU time (EMP2 corr. comm ) :", F12.2)', Time_EMP2C + PRINT '(" ..... WALL time (3/3k 2cints comm) :", F12.2)', WTime_T3C + PRINT '(" ..... WALL time (4c Ints ) :", F12.2)', WTime_MOI + PRINT '(" ..... WALL time (4c Ints comm ) :", F12.2)', WTime_MOIC + PRINT '(" ..... WALL time (EMP2 corr. ) :", F12.2)', WTime_EMP2 + PRINT '(" ..... WALL time (EMP2 corr. comm ) :", F12.2)', WTime_EMP2C +! + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_rmp2energy_semidirect_v_mpiomp.F90 b/src/mp2/rimp2_rmp2energy_semidirect_v_mpiomp.F90 new file mode 100644 index 0000000..26ddad9 --- /dev/null +++ b/src/mp2/rimp2_rmp2energy_semidirect_v_mpiomp.F90 @@ -0,0 +1,302 @@ + SUBROUTINE RIMP2_RMP2Energy_SemiDirect_V_MPIOMP +! +! o 4c integral generation and RMP2 energy accumulation +! + USE MP2_Module, ONLY : IOccBat, NOccBat, LenOccBat, NOccBat_per_Proc, NMO, & + & NActO, NActV, NFrzO, EMP2, ESCSMP2, E1, E2T, E2S, E2, E2SCS, Name, IPrint + USE RIMP2_Module, ONLY : NBF_RI + Use MP2_Constant_Module, ONLY : Zero, One, Two, Three, P12 + USE MPI_Module, ONLY : NProcs, MyRank, MPIIO, IORank, MPI_COMM_IO +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=10) :: RankNo + REAL(8) :: E2TP, E2SP, E2Tab, E2Sab + REAL(8) :: T2, Fac + REAL(8) :: EigIb, EigIab, EigIjab, EigIi + INTEGER :: IaBat, IbBat, Ii, Ij, Ia, Ib + INTEGER :: IaBg, IaEd, IbBg, IbEd + INTEGER :: I, J + INTEGER :: NMOInt3BufSize + INTEGER :: NHOMO + INTEGER :: IaBat_Proc, IbBat_Proc, Jranksend, Jrankrecv, Jrank_diff, IaBat_Proc_End + INTEGER :: NOccBat_per_Proc_half, NProcs_half, IaBatBg + INTEGER :: IErr + INTEGER :: ireq(2) + LOGICAL :: EvenProcs, ExchIBat + INTEGER, ALLOCATABLE :: istat1(:), istat2(:) + REAL(8), ALLOCATABLE :: MOInt3cb(:,:), MOInt3ck(:,:), MOInt(:,:), Eig(:) + REAL(8), ALLOCATABLE :: MOInt3ck0(:,:) +! + REAL(8) :: TimeBgn, TimeEnd, Time_MOI, Time_EMP2, WTimeBgn, WTimeEnd, WTime_MOI, WTime_EMP2 + REAL(8) :: Time_T3RK, Time_T3C, Time_T3RB, WTime_T3RK, WTime_T3C, WTime_T3RB +! + Time_T3RK = Zero + Time_T3C = Zero + Time_T3RB = Zero + Time_MOI = Zero + Time_EMP2 = Zero + WTime_T3RK = Zero + WTime_T3C = Zero + WTime_T3RB = Zero + WTime_MOI = Zero + WTime_EMP2 = Zero +! +! o Memory allocation +! + ALLOCATE(MOInt3cb(NBF_RI*NActO(1),LenOccBat)) + ALLOCATE(MOInt3ck(NBF_RI*NActO(1),LenOccBat)) + ALLOCATE(MOInt(NActO(1),NActO(1))) + ALLOCATE(Eig(NMO)) + ALLOCATE(MOInt3ck0(NBF_RI*NActO(1),LenOccBat)) + ALLOCATE(istat1(MPI_STATUS_SIZE)) + ALLOCATE(istat2(MPI_STATUS_SIZE)) +! + NMOInt3BufSize = NBF_RI * NActO(1) * LenOccBat + NHOMO = NFrzO(1) + NActO(1) +! + EvenProcs = .FALSE. + IF (MOD(NProcs, 2) == 0) THEN + EvenProcs = .TRUE. + END IF +! +! o Read orbital energies +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".OrbEne" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO, *) Eig(1:NMO) + CLOSE(IO) + END IF + CALL MPI_Bcast(Eig, NMO, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + IF ((MyRank == 0) .AND. (IPrint >= 1)) THEN + WRITE(*, *) '+++++ Orbital energy (Alpha) +++++' + WRITE(*, '(10F12.6)') Eig(1:NMO) + END IF +! +! o Open 3c MO integral file (ia|q) +! + WRITE(RankNo,'(I0)') MyRank + FBuf = TRIM(Name)//".MOInt3cA."//Trim(RankNo) + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='UNKNOWN', ACCESS='DIRECT', FORM='UNFORMATTED', RECL=(8*NBF_RI*NActO(1))) +! +! o Calculation of RMP2 correlation energy +! + NProcs_half = NProcs / 2 + NOccBat_per_Proc_half = NOccBat_per_Proc / 2 +! + E2TP = Zero + E2SP = Zero +! +!MPI Parallel + DO IbBat_Proc = 1, NOccBat_per_Proc +!MPI Parallel + IbBat = MyRank * NOccBat_per_Proc + IbBat_Proc + IbBg = IOccBat(1,IbBat,1) + 1 + IbEd = IOccBat(1,IbBat,1) + IOccBat(2,IbBat,1) +! +! o Reading of three-center MO integral (jb|Q) from file +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + J = 0 + DO Ib = IbBg, IbEd + J = J + 1 + READ(UNIT=IO, REC=Ib) MOInt3ck0(:,J) + END DO + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3RK = Time_T3RK + TimeEnd - TimeBgn + WTime_T3RK = WTime_T3RK + WTimeEnd - WTimeBgn +! + DO Jrank_diff = 0, NProcs_half + ExchIBat = EvenProcs .AND. (jrank_diff == NProcs_half) + Jrankrecv = MyRank + jrank_diff + Jranksend = MyRank - jrank_diff + IF (Jrankrecv >= Nprocs) Jrankrecv = Jrankrecv - NProcs + IF (Jranksend < 0) Jranksend = Jranksend + NProcs + IbBat = Jrankrecv * NOccBat_per_Proc + IbBat_Proc + IbBg = IOccBat(1,IbBat,1) + 1 + IbEd = IOccBat(1,IbBat,1) + IOccBat(2,IbBat,1) +! +! o Communicate three-center MO integral (jb|Q) with each process +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_ISend(MOInt3ck0, NMOInt3BufSize, MPI_DOUBLE_PRECISION, Jranksend, 0, MPI_COMM_WORLD, ireq(1), IErr) + CALL MPI_IRecv(MOInt3ck, NMOInt3BufSize, MPI_DOUBLE_PRECISION, Jrankrecv, 0, MPI_COMM_WORLD, ireq(2), IErr) + CALL MPI_Wait(ireq(1), istat1, IErr) + CALL MPI_Wait(ireq(2), istat2, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3C = Time_T3C + TimeEnd - TimeBgn + WTime_T3C = WTime_T3C + WTimeEnd - WTimeBgn +! + IaBatBg = MyRank * NOccBat_per_Proc + IF (ExchIBat .AND. (MyRank <= Jrankrecv)) THEN + IF (IbBat_Proc > NOccBat_per_Proc_half) THEN + IaBatBg = MyRank * NOccBat_per_Proc + NOccBat_per_Proc / 2 + END IF + END IF + IF (ExchIBat .AND. (MyRank > Jrankrecv)) THEN + IF (IbBat_Proc <= NOccBat_per_Proc_half) THEN + IaBatBg = MyRank * NOccBat_per_Proc + NOccBat_per_Proc / 2 + END IF + END IF +! + IaBat_Proc_End = NOccBat_per_Proc + IF (Jrank_diff == 0) THEN + IaBat_Proc_End = IbBat_Proc + ELSE IF (ExchIBat) THEN + IaBat_Proc_End = NOccBat_per_Proc_half + END IF +!MPI Parallel + DO IaBat_Proc = 1, IaBat_Proc_End +!MPI Parallel + IaBat = IaBatBg + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) + 1 + IaEd = IOccBat(1,IaBat,1) + IOccBat(2,IaBat,1) +! +! o Reading of three-center MO integral (ia|Q) from file +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + I = 0 + DO Ia = IaBg, IaEd + I = I + 1 + READ(UNIT=IO, REC=Ia) MOInt3cb(:,I) + END DO + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3RB = Time_T3RB + TimeEnd - TimeBgn + WTime_T3RB = WTime_T3RB + WTimeEnd - WTimeBgn +! + J = 0 + DO Ib = IbBg, IbEd + EigIb = - Eig(Ib+NHOMO) + J = J + 1 + IF (IaBat == IbBat) IaEd = Ib + I = 0 + DO Ia = IaBg, IaEd + EigIab = EigIb - Eig(Ia+NHOMO) + I = I + 1 +! +! o Evaluation of four-center MO integrals (ia|jb) from three-center integrals +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL DGEMM('T', 'N', NActO(1), NActO(1), NBF_RI, One, MOInt3cb(1,I), NBF_RI, & + & MOInt3ck(1,J), NBF_RI, Zero, MOInt, NActO(1)) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_MOI = Time_MOI + TimeEnd - TimeBgn + WTime_MOI = WTime_MOI + WTimeEnd - WTimeBgn +! + E2Tab = Zero + E2Sab = Zero +! +! o Evaluation of MP2 correlation energy for ij orbital pair +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(Ii, Ij, EigIjab, EigIi, T2) +!$OMP DO REDUCTION(+: E2Tab, E2Sab) + DO Ij = 1, NActO(1) + EigIjab = EigIab + Eig(Ij+NFrzO(1)) + DO Ii = 1, NActO(1) + EigIi = Eig(Ii+NFrzO(1)) + T2 = MOInt(Ii,Ij) / (EigIjab + EigIi) + E2Tab = E2Tab + T2 * (MOInt(Ii,Ij) - MOInt(Ij,Ii)) + E2Sab = E2Sab + T2 * MOInt(Ii,Ij) + END DO + END DO +!$OMP END DO +!$OMP END PARALLEL +! + IF (Ia /= Ib) THEN + Fac = Two + ELSE + Fac = One + END IF + E2TP = E2TP + Fac * E2Tab + E2SP = E2SP + Fac * E2Sab + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_EMP2 = Time_EMP2 + TimeEnd - TimeBgn + WTime_EMP2 = WTime_EMP2 + WTimeEnd - WTimeBgn +! + END DO + END DO +! + END DO + END DO + END DO +! +! o Close 3c MO integral file +! + CLOSE(IO, STATUS='DELETE') +! +! o Memory deallocation +! + DEALLOCATE(MOInt3cb) + DEALLOCATE(MOInt3ck) + DEALLOCATE(MOInt) + DEALLOCATE(Eig) + DEALLOCATE(MOInt3ck0) + DEALLOCATE(istat1) + DEALLOCATE(istat2) +! +! o Correct MP2 correlation energy to master process (rank=0) +! + CALL MPI_Reduce(E2SP, E2S, 1, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_WORLD, IErr) + CALL MPI_Reduce(E2TP, E2T, 1, MPI_DOUBLE_PRECISION, MPI_SUM, 0, MPI_COMM_WORLD, IErr) +! + IF (MyRank == 0) THEN +! +! o Read the SCF energy +! + FBuf = TRIM(Name)//".TotEne" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO, *) EMP2 + CLOSE(IO) +! +! o Write the MP2 correlation energy +! + E2 = E2S + E2T + E2SCS = E2S * P12 + E2T / Three +! + WRITE(*, *) 'SCF energy =', EMP2 + WRITE(*, *) 'MP1 energy =', E1 + WRITE(*, *) 'MP2 energy (Singlet corr ) =', E2S + WRITE(*, *) 'MP2 energy (Triplet corr ) =', E2T + WRITE(*, *) 'MP2 energy (Total corr ) =', E2 + WRITE(*, *) 'SCS-MP2 energy (Total corr ) =', E2SCS +! +! o Write the total MP2 energy +! + ESCSMP2 = EMP2 + EMP2 = EMP2 + E1 + E2 + ESCSMP2 = ESCSMP2 + E1 + E2SCS +! + WRITE(*, *) 'Total MP2 energy =', EMP2 + WRITE(*, *) 'Total SCS-MP2 energy =', ESCSMP2 +! + PRINT '(" ..... CPU time (3/3k 2cints read) :", F12.2)', Time_T3RK + PRINT '(" ..... CPU time (3/3k 2cints comm) :", F12.2)', Time_T3C + PRINT '(" ..... CPU time (3/3b 2cints read) :", F12.2)', Time_T3RB + PRINT '(" ..... CPU time (4c Ints ) :", F12.2)', Time_MOI + PRINT '(" ..... CPU time (EMP2 corr. ) :", F12.2)', Time_EMP2 + PRINT '(" ..... WALL time (3/3k 2cints read) :", F12.2)', WTime_T3RK + PRINT '(" ..... WALL time (3/3k 2cints comm) :", F12.2)', WTime_T3C + PRINT '(" ..... WALL time (3/3b 2cints read) :", F12.2)', WTime_T3RB + PRINT '(" ..... WALL time (4c Ints ) :", F12.2)', WTime_MOI + PRINT '(" ..... WALL time (EMP2 corr. ) :", F12.2)', WTime_EMP2 +! + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_tran3c1_incore_v_mpiomp.F90 b/src/mp2/rimp2_tran3c1_incore_v_mpiomp.F90 new file mode 100644 index 0000000..a8cc157 --- /dev/null +++ b/src/mp2/rimp2_tran3c1_incore_v_mpiomp.F90 @@ -0,0 +1,600 @@ + SUBROUTINE RIMP2_Tran3c1_InCore_V_MPIOMP +! + USE MP2_Module, ONLY : IOccBat, NOccBat, PScreen, ThrPre, SchwInt, NBF, NMO, NActO, NActV, NFrzO, & + & MaxContS, Name, IPrint + USE RIMP2_Module, ONLY : SchwInt_RI, RIInt3c2a, NBF_RI, NBF_RI_MyRank, IdxBF_RI_MyRank + USE MP2_Basis_Module, ONLY : Expnt, KontG, Spherical, CCoef, KStart, KAtom, NShel, Centr, KType, & + & LtuvMin_Car, LtuvMin_Sph, LtuvMax_Car, LtuvMax_Sph + USE RIMP2_Basis_Module, ONLY : Expnt_RI, KontG_RI, CCoef_RI, KStart_RI, KAtom_RI, NShel_RI, KType_RI, KLoc_RI_Car, KLoc_RI_Sph + USE Int2_Module, ONLY : ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ, & + & PX, PY, PZ, QX, QY, QZ, PAX, PAY, PAZ, PBX, PBY, PBZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & CContAB, CContCD, CCoefAB, CCoefCD, PreFactAB, PreFactCD, IAnglA, IAnglB, IAnglC, IAnglD, DoPH, ThrPrim + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf + USE Int2_Int2e_Module, ONLY : PQX, PQY, PQZ, ExpntPQ1, ExpntPQ2 + USE Int2_Gamma_Module, ONLY : FF, MaxtuvGam + USE MP2_Constant_Module, ONLY : Zero, One, Half, Pi252, RLN10 + USE MPI_Module, ONLY : NProcs, MyRank, MPIIO, IORank, MPI_COMM_IO, MPI_COMM_MO, NProcsMO, MyRankMO, & + & MPI_COMM_Mat, NProcsMat, MyRankMat +! +! o 3c RI integral transformation from AO to MO basis +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO = 99 + CHARACTER(LEN=255) :: FBuf + INTEGER :: II, JJ, KK, IJ, KL, I, J, K, ITemp, JTemp, KTemp + INTEGER :: IAtomA, IAtomB, IAtomC, IAtomD + INTEGER :: IPrim1, JPrim1, KPrim1, IPrim2, JPrim2, KPrim2, JPTemp2 + INTEGER :: IIOff + INTEGER :: Mod_NBF_NProcsMat + INTEGER :: lenj, jdim, jbgn + REAL(8) :: ExpA, ExpB, ExpC, ExpD, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ + REAL(8) :: ACentX, ACentY, ACentZ, BCentX, BCentY, BCentZ + REAL(8) :: CCentX, CCentY, CCentZ, DCentX, DCentY, DCentZ + REAL(8) :: ABCentX, ABCentY, ABCentZ, R2AB, R2CD + REAL(8) :: ThrFac +! +! o E-coefficients +! + INTEGER :: IJPrim, KLPrim + INTEGER :: NPIJ, NPKL + REAL(8) :: ExpKAB, ExpKCD +! + INTEGER :: KBF_RI, LabelK, NK, MAX_NK + INTEGER :: MActO, MActV +! +! o Integral prescreening +! + REAL(8) :: SchwAB, SchwCD +! +#ifdef USE_GPU + REAL(8), ALLOCATABLE, pinned :: CMO(:,:,:), ERIMat(:,:), T1Int(:,:) + REAL(8), ALLOCATABLE, pinned :: RWork1(:,:), RWork2(:,:) +#else + REAL(8), ALLOCATABLE :: CMO(:,:,:), ERIMat(:,:), T1Int(:,:) + REAL(8), ALLOCATABLE :: RWork1(:,:), RWork2(:,:) +#endif + integer :: devptr_CMO1, devptr_CMO2 + integer, allocatable :: devptr_ERIMAT(:), devptr_T1Int(:), devptr_RWork1(:) +! + REAL(8) :: TimeBgn, TimeEnd, Time_T0, Time_T1, Time_T2, WTimeBgn, WTimeEnd, WTime_T0, WTime_T1, WTime_T2 + REAL(8) :: Time_T0C, Time_T2C, WTime_T0C, WTime_T2C +! + INTEGER :: IRank + INTEGER :: IErr + integer, parameter :: Num_Stream = 3 + integer :: id_st + integer :: lm, ln, lk +! + Time_T0 = Zero + Time_T1 = Zero + Time_T2 = Zero + Time_T0C = Zero + Time_T2C = Zero + WTime_T0 = Zero + WTime_T1 = Zero + WTime_T2 = Zero + WTime_T0C = Zero + WTime_T2C = Zero +! +! o Initialization +! + ThrFac = RLN10 * LOG10(ThrPrim) + ! MActO = MAX(NActO(1), NActO(2)) + MActO = NActO(1) + MActV = MAX(NActV(1), NActV(2)) +! + lenj = NBF / NProcsMat + Mod_NBF_NProcsMat = MOD(NBF, NProcsMat) + if (Mod_NBF_NProcsMat > MyRankMat) then + jbgn = lenj * MyRankMat + MyRankMat + 1 + jdim = lenj + 1 + else + jbgn = lenj * MyRankMat + Mod_NBF_NProcsMat + 1 + jdim = lenj + end if +!debug +! if (myrank == 0) then +! write(*, *) 'MyRankMat=', MyRankMat +! write(*, *) 'jbgn=', jbgn, ' jdim=', jdim +! end if +! +! o Allocate memory +! + ALLOCATE(CMO(NBF,NMO,1)) +!MPI + ALLOCATE(NBF_RI_MyRank(0:NProcsMO-1)) + ALLOCATE(IdxBF_RI_MyRank(NBF_RI)) +!MPI +! +! o Get infomation of parallel distribution of aux. basis +! + MAX_NK = 0 ! test + DO IRank = 0, (NProcsMO - 1) + KBF_RI = 0 + DO KK = 1, NShel_RI + IF (MOD(KK, NProcsMO) /= IRank) CYCLE + IAnglC = KType_RI(KK) + IF (Spherical) THEN + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IAnglC) + 1 + ELSE + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + KBF_RI = KBF_RI + NK + if (MAX_NK < NK) MAX_NK = NK ! test + END DO + NBF_RI_MyRank(IRank) = KBF_RI +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i4,a,i6)') "# NBF_RI_MyRank(", IRank, ") = ", KBF_RI + endif +#endif + END DO +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i4)') "# MAX_NK = ", MAX_NK + write(*,'(a,i4)') "# NBF = ", NBF + write(*,'(a,i4)') "# NMO = ", NMO + endif +#endif +! +! o Read MO coefficients +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".MO" + OPEN(UNIT=IO, FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO, *) CMO(1:NBF,1:NMO,1) + CLOSE(IO) + END IF + CALL MPI_Bcast(CMO, NBF*NMO, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + IF ((MyRank == 0) .AND. (IPrint >= 2)) THEN + WRITE(*, *) '+++++ MO coefficient (Alpha) +++++' + CALL Util_MatOut(CMO(1,1,1), NBF, NMO) + END IF +! +! anaruse, test + ALLOCATE(ERIMat(NBF*NBF,MAX_NK)) + ALLOCATE(T1Int(MActO*NBF,MAX_NK)) + ! ALLOCATE(RWork1(NActO(1)*NActV(1),MAX_NK)) + ALLOCATE(RWork2(NBF*NBF,MAX_NK)) + +#ifdef USE_GPU + allocate(devptr_ERIMAT(MAX_NK), devptr_T1Int(MAX_NK), devptr_RWork1(MAX_NK)) + call cublas_init() + ! + call cublas_alloc( devptr_CMO1, NBF, NMO ); + call cublas_alloc( devptr_CMO2, NBF, NMO ); + do k = 1, MAX_NK + call cublas_alloc( devptr_ERIMAT(k), NBF, NBF ); + call cublas_alloc( devptr_T1Int(k), MActO, NBF ); + call cublas_alloc( devptr_Rwork1(k), NActO(1), NActV(1) ); + end do + ! + call cublas_set_matrix( NBF, NActO(1), CMO(1,(NFrzO(1)+1),1), NBF, devptr_CMO1, NBF ); + call cublas_set_matrix( NBF, NActV(1), CMO(1,(NFrzO(1)+NActO(1)+1),1), NBF, devptr_CMO2, NBF ); +#endif + +! +!$omp parallel +! +! o Allocate memory for 3c AO integrals +! + CALL Int2_Allocate + CALL Int2_ECoef_Allocate + CALL Int2_Array_Allocate + CALL Int2_Int2e_Allocate + ALLOCATE(FF(MaxtuvGam)) +!$omp end parallel +! + KBF_RI = 0 +!MPI parallel + DO KK = 1, NShel_RI + IF (MOD(KK, NProcsMO) /= MyRankMO) CYCLE +!MPI parallel + +!#ifdef DEBUG +#if 1 + if ( MyRank == 0 ) then + write(*,'(a,i6,a,i6)') "# KK = ", KK, ", NShel_RI = ", NShel_RI + endif +#endif + + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +! + IAnglC = KType_RI(KK) + IF (Spherical) THEN + LabelK = KLoc_RI_Sph(KK) + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IAnglC) + 1 + ELSE + LabelK = KLoc_RI_Car(KK) + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + ! ALLOCATE(RWork2(NBF*NBF,NK)) + CALL DCOPY(NBF*NBF*NK, Zero, 0, RWork2, 1) +! +! o Evaluation of three-center RI integrals (PQ|C) +! +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP&PRIVATE(II, IAtomA, ACentX, ACentY, ACentZ, IPrim1, IPrim2, ITemp, I, IIOff, & +!$OMP& JJ, IAtomB, BCentX, BCentY, BCentZ, JPrim1, JPrim2, JTemp, J, JPTemp2, & +!$OMP& IAtomC, CCentX, CCentY, CCentZ, KPrim1, KPrim2, KTemp, K, & +!$OMP& IAtomD, DCentX, DCentY, DCentZ, & +!$OMP& IJPrim, KLPrim, IJ, KL, NPIJ, NPKL, & +!$OMP& ABCentX, ABCentY, ABCentZ, R2AB, R2CD, SchwAB, SchwCD, & +!$OMP& ExpA, ExpB, ExpC, ExpD, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ, & +!$OMP& ExpKAB, ExpKCD) +! +! o Allocate memory for 3c AO integrals +! + ! CALL Int2_Allocate + ! CALL Int2_ECoef_Allocate + ! CALL Int2_Array_Allocate + ! CALL Int2_Int2e_Allocate + ! ALLOCATE(FF(MaxtuvGam)) +! + IAtomC = KAtom_RI(KK) + IAnglC = KType_RI(KK) + CCentX = Centr(1,IAtomC) + CCentY = Centr(2,IAtomC) + CCentZ = Centr(3,IAtomC) + KPrim1 = KStart_RI(KK) + KPrim2 = KPrim1 + KontG_RI(KK) - 1 + ! KTemp = 0 + ! DO K = KPrim1, KPrim2 + ! KTemp = KTemp + 1 + ! ExpntC(KTemp) = Expnt_RI(K) + ! END DO +! + IAtomD = IAtomC + IAnglD = 0 ! s-type + DCentX = Centr(1,IAtomD) + DCentY = Centr(2,IAtomD) + DCentZ = Centr(3,IAtomD) + ExpntD(1) = Zero +! + R2CD = Zero + KLPrim = 0 + DO K = KPrim1, KPrim2 + ExpC = Expnt_RI(K) + ExpCR2 = ExpC * R2CD + ExpD = ExpntD(1) + ExpQ = ExpC + ExpD + ExpQI = One / ExpQ + ExpKCD = - ExpCR2 * ExpD * ExpQI + KLPrim = KLPrim + 1 + PreFactCD(KLPrim) = EXP(ExpKCD) + ExpntQ(KLPrim) = ExpQ + ExpQHalf(KLPrim) = Half * ExpQI + CCoefCD(KLPrim) = CCoef_RI(K) + QX(KLPrim) = (ExpC * CCentX + ExpD * DCentX) * ExpQI + QY(KLPrim) = (ExpC * CCentY + ExpD * DCentY) * ExpQI + QZ(KLPrim) = (ExpC * CCentZ + ExpD * DCentZ) * ExpQI + QCX(KLPrim) = QX(KLPrim) - CCentX + QCY(KLPrim) = QY(KLPrim) - CCentY + QCZ(KLPrim) = QZ(KLPrim) - CCentZ + QDX(KLPrim) = QX(KLPrim) - DCentX + QDY(KLPrim) = QY(KLPrim) - DCentY + QDZ(KLPrim) = QZ(KLPrim) - DCentZ + END DO + NPKL = KLPrim + + IF (PScreen) THEN + SchwCD = SchwInt_RI(KK) + END IF +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefCD, CContCD, IAnglC, IAnglD, NPKL) +! +! o Generate E-coefficients for C and D +! + CALL MDInt2_ECoef1(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) +! +! o calculate 3c AO integrals (PQ|C) +! +!$OMP DO SCHEDULE(DYNAMIC, 1) + DO II = NShel, 1, -1 +! DO II = 1, NShel + ! debug + ! if ( MyRank == 0 ) then + ! write(*,'(a,2i8)') "II:", II, NShel + ! endif + + IAtomA = KAtom(II) + IAnglA = KType(II) + ACentX = Centr(1,IAtomA) + ACentY = Centr(2,IAtomA) + ACentZ = Centr(3,IAtomA) + IPrim1 = KStart(II) + IPrim2 = IPrim1 + KontG(II) - 1 + IIOff = (II * (II - 1)) / 2 +! +!MPI parallel + DO JJ = 1, II + IF (MOD(JJ, NProcsMat) /= MyRankMat) CYCLE +!MPI parallel +! +! o Check integrals by the Schwarz inequality +! + IF (PScreen) THEN + SchwAB = SchwInt(IIOff+JJ) + IF ((SchwAB * SchwCD) < ThrPre) CYCLE + END IF +! + IAtomB = KAtom(JJ) + IAnglB = KType(JJ) + BCentX = Centr(1,IAtomB) + BCentY = Centr(2,IAtomB) + BCentZ = Centr(3,IAtomB) + JPrim1 = KStart(JJ) + JPrim2 = JPrim1 + KontG(JJ) - 1 +! + ABCentX = ACentX - BCentX + ABCentY = ACentY - BCentY + ABCentZ = ACentZ - BCentZ + R2AB = ABCentX * ABCentX + ABCentY * ABCentY + ABCentZ * ABCentZ + IJPrim = 0 + DO I = IPrim1, IPrim2 + ExpA = Expnt(I) + ExpAR2 = ExpA * R2AB + JPTemp2 = JPrim2 + IF (II == JJ) JPTemp2 = I + DO J = JPrim1, JPTemp2 + ExpB = Expnt(J) + ExpP = ExpA + ExpB + ExpPI = One / ExpP + ExpKAB = - ExpAR2 * ExpB * ExpPI + IF (ExpKAB >= ThrFac) THEN + IJPrim = IJPrim + 1 + PreFactAB(IJPrim) = EXP(ExpKAB) + ExpntP(IJPrim) = ExpP + ExpPHalf(IJPrim) = Half * ExpPI + CCoefAB(IJPrim) = CCoef(I) * CCoef(J) + IF ((II == JJ) .AND. (I /= J)) CCoefAB(IJPrim) = CCoefAB(IJPrim) + CCoefAB(IJPrim) + PX(IJPrim) = (ExpA * ACentX + ExpB * BCentX) * ExpPI + PY(IJPrim) = (ExpA * ACentY + ExpB * BCentY) * ExpPI + PZ(IJPrim) = (ExpA * ACentZ + ExpB * BCentZ) * ExpPI + PAX(IJPrim) = PX(IJPrim) - ACentX + PAY(IJPrim) = PY(IJPrim) - ACentY + PAZ(IJPrim) = PZ(IJPrim) - ACentZ + PBX(IJPrim) = PX(IJPrim) - BCentX + PBY(IJPrim) = PY(IJPrim) - BCentY + PBZ(IJPrim) = PZ(IJPrim) - BCentZ + END IF + END DO + END DO + NPIJ = IJPrim + IF (NPIJ == 0) CYCLE +! +! o Normalization +! + CALL Int2_CCont(CCoefAB, CContAB, II, JJ, IAnglA, IAnglB, NPIJ) +! +! o Generate E-coefficients for A and B +! + IF (IAnglA >= IAnglB) THEN + CALL MDInt2_ECoef1(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + ELSE + CALL MDInt2_ECoef2(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + END IF +! +! o Generate R-integrals +! +#if 0 + DO IJ = 1, NPIJ + DO KL = 1, NPKL + ExpnPQ = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1(KL,IJ) = ExpntP(IJ) * ExpntQ(KL) / ExpnPQ + ExpnPQ = ExpntP(IJ) * ExpntQ(KL) * SQRT(ExpnPQ) + ExpntPQ2(KL,IJ) = Pi252 / ExpnPQ ! Adsorption + PQX(KL,IJ) = PX(IJ) - QX(KL) + PQY(KL,IJ) = PY(IJ) - QY(KL) + PQZ(KL,IJ) = PZ(IJ) - QZ(KL) + END DO + END DO + CALL MDInt2_R0tuv(NPIJ, NPKL) +#else + CALL MDInt2_R0tuv_test(NPIJ, NPKL) +#endif +! +! o Construct three-center two-electron ERI matrix +! + IF (Spherical) THEN + CALL RIMP2_RIInt2_MDInt2_ERI3c_Sph(II, JJ, KK, NPIJ, NPKL, RWork2) + ELSE + CALL RIMP2_RIInt2_MDInt2_ERI3c_Car(II, JJ, KK, NPIJ, NPKL, RWork2) + END IF +! + END DO + END DO +!$OMP END DO +! +! o Deallocate memory for 3c AO integrals +! + ! CALL Int2_Deallocate + ! CALL Int2_ECoef_Deallocate + ! CALL Int2_Int2e_Deallocate + ! CALL Int2_Array_Deallocate + ! DEALLOCATE(FF) +!$OMP END PARALLEL +! + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T0 = Time_T0 + TimeEnd - TimeBgn + WTime_T0 = WTime_T0 + WTimeEnd - WTimeBgn +! + IF (Spherical) THEN + LabelK = KLoc_RI_Sph(KK) + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IanglC) + 1 + ELSE + LabelK = KLoc_RI_Car(KK) + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF +! +#ifdef USE_GPU + DO id_st = 1, Num_Stream + call cublas_st_sync( id_st ) + End DO +#endif + +! +! o Communicate 3c integral matrix +! + ! WTimeBgn = MPI_WTIME() + ! CALL CPU_TIME(TimeBgn) + ! CALL MPI_Allreduce(RWork2(1,1), ERIMat(1,1), NBF*NBF*NK, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_MAT, IErr) + ! CALL CPU_TIME(TimeEnd) + ! WTimeEnd = MPI_WTIME() + ! Time_T0C = Time_T0C + TimeEnd - TimeBgn + ! WTime_T0C = WTime_T0C + WTimeEnd - WTimeBgn + + DO K = 1, NK + KBF_RI = KBF_RI + 1 + LabelK = LabelK + 1 + IdxBF_RI_MyRank(KBF_RI) = LabelK + id_st = mod(K-1, Num_Stream) + 1 +! +! o Communicate 3c integral matrix +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_Allreduce(RWork2(1,K), ERIMat(1,K), NBF*NBF, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_MAT, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T0C = Time_T0C + TimeEnd - TimeBgn + WTime_T0C = WTime_T0C + WTimeEnd - WTimeBgn +! +! o 1/3 integral transformation +! (pq|c) -> (iq|c) +! +#ifdef DEBUG + ! if ( MyRank == 0 ) then + ! write(*,'(a,i4,a,3i6)') " K=",K, ", 1/3, (m,n,k)=", NActO(1), NBF, NBF + ! endif +#endif + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + lm = NActO(1) + ln = NBF + lk = NBF +#ifdef USE_GPU + call cublas_set_matrix_async( lk, ln, ERIMat(1,K), lk, devptr_ERIMAT(K), lk, id_st ) + call cublas_dgemm_async('T', 'N', lm, ln, lk, One, & + devptr_CMO1, NBF, & + devptr_ERIMat(K), NBF, Zero, & + devptr_T1Int(K), NActO(1), id_st ) + ! call cublas_get_matrix_async( lm, ln, devptr_T1Int(K), lm, T1Int(1,K), lm, id_st ) +#else + CALL DGEMM('T', 'N', lm, ln, lk, One, & + CMO(1,(NFrzO(1)+1),1), NBF, & + ERIMat(1,K), NBF, Zero, & + T1Int(1,K), NActO(1)) +#endif + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T1 = Time_T1 + TimeEnd - TimeBgn + WTime_T1 = WTime_T1 + WTimeEnd - WTimeBgn +! +! o 2/3 integral transformation +! (iq|c) -> (ia|c) +! +#ifdef DEBUG + ! if ( MyRank == 0 ) then + ! write(*,'(a,i4,a,3i6)') " K=",K, ", 2/3, (m,n,k)=", NActO(1), NActV(1), NBF + ! endif +#endif + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + lm = NActO(1) + ln = NActV(1) + lk = NBF +#ifdef USE_GPU + ! call cublas_set_matrix_async( lm, lk, T1Int(1,K), lm, devptr_T1Int(K), lm, id_st ) + call cublas_dgemm_async('N', 'N', lm, ln, lk, One, & + devptr_T1Int(K), NActO(1), & + devptr_CMO2, NBF, Zero, & + devptr_RWork1(K), NActO(1), id_st) + call cublas_get_matrix_async( lm, ln, devptr_RWork1(K), lm, RIInt3c2a(1,KBF_RI), lm, id_st ) +#else + CALL DGEMM('N', 'N', lm, ln, lk, One, & + T1Int(1,K), NActO(1), & + CMO(1,(NFrzO(1)+NActO(1)+1),1), NBF, Zero, & + RIInt3c2a(1,KBF_RI), NActO(1)) +#endif + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2 = Time_T2 + TimeEnd - TimeBgn + WTime_T2 = WTime_T2 + WTimeEnd - WTimeBgn + END DO +! + END DO + +#ifdef USE_GPU + DO id_st = 1, Num_Stream + call cublas_st_sync( id_st ) + End DO +#endif + +!$omp parallel +! +! o Deallocate memory for 3c AO integrals +! + CALL Int2_Deallocate + CALL Int2_ECoef_Deallocate + CALL Int2_Int2e_Deallocate + CALL Int2_Array_Deallocate + DEALLOCATE(FF) +!$omp end parallel + +! anaruse, test + DEALLOCATE(ERIMat) + DEALLOCATE(T1Int) + ! DEALLOCATE(RWork1) + DEALLOCATE(RWork2) + +#ifdef USE_GPU + call cublas_free( devptr_CMO1 ); + call cublas_free( devptr_CMO2 ); + do k = 1, MAX_NK + call cublas_free( devptr_ERIMAT(k) ); + call cublas_free( devptr_T1Int(k) ); + call cublas_free( devptr_Rwork1(k) ); + end do + ! call cublas_fin() + deallocate( devptr_ERIMAT, devptr_T1Int, devptr_RWork1 ) +#endif +! +! o Deallocate memory +! + DEALLOCATE(CMO) +! +#ifdef DEBUG + write(*,'(a,i6,F12.2)') "# ", MyRank, WTime_T0 +#endif + call MPI_Barrier( MPI_COMM_WORLD, IErr ) +! + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (3c-RIInt ) :", F12.2)', Time_T0 + PRINT '(" ..... CPU time (3c-RIInt comm ) :", F12.2)', Time_T0C + PRINT '(" ..... CPU time (1/3 tran3c1 ) :", F12.2)', Time_T1 + PRINT '(" ..... CPU time (2/3 tran3c1 ) :", F12.2)', Time_T2 + PRINT '(" ..... CPU time (2/3 tran3c1 comm) :", F12.2)', Time_T2C + PRINT '(" ..... WALL time (3c-RIInt ) :", F12.2)', WTime_T0 + PRINT '(" ..... WALL time (3c-RIInt comm ) :", F12.2)', WTime_T0C + PRINT '(" ..... WALL time (1/3 tran3c1 ) :", F12.2)', WTime_T1 + PRINT '(" ..... WALL time (2/3 tran3c1 ) :", F12.2)', WTime_T2 + PRINT '(" ..... WALL time (2/3 tran3c1 comm) :", F12.2)', WTime_T2C + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_tran3c1_semidirect_v_mpiomp.F90 b/src/mp2/rimp2_tran3c1_semidirect_v_mpiomp.F90 new file mode 100644 index 0000000..798a8c0 --- /dev/null +++ b/src/mp2/rimp2_tran3c1_semidirect_v_mpiomp.F90 @@ -0,0 +1,430 @@ + SUBROUTINE RIMP2_Tran3c1_SemiDirect_V_MPIOMP +! + USE MP2_Module, ONLY : IOccBat, NOccBat, NAlpBet, PScreen, ThrPre, SchwInt, NBF, NMO, NActO, NActV, NFrzO, & + & MaxContS, Name, IPrint + USE RIMP2_Module, ONLY : SchwInt_RI, NBF_RI, NBF_RI_MyRank, IdxBF_RI_MyRank + USE MP2_Basis_Module, ONLY : Expnt, KontG, Spherical, CCoef, KStart, KAtom, NShel, Centr, KType, & + & LtuvMin_Car, LtuvMin_Sph, LtuvMax_Car, LtuvMax_Sph + USE RIMP2_Basis_Module, ONLY : Expnt_RI, KontG_RI, CCoef_RI, KStart_RI, KAtom_RI, NShel_RI, KType_RI, KLoc_RI_Car, KLoc_RI_Sph + USE Int2_Module, ONLY : ExpntA, ExpntB, ExpntC, ExpntD, ExpntP, ExpntQ, & + & PX, PY, PZ, QX, QY, QZ, PAX, PAY, PAZ, PBX, PBY, PBZ, QCX, QCY, QCZ, QDX, QDY, QDZ, & + & CContAB, CContCD, CCoefAB, CCoefCD, PreFactAB, PreFactCD, IAnglA, IAnglB, IAnglC, IAnglD, DoPH, ThrPrim + USE Int2_ECoef_Module, ONLY : ECoefXAB, ECoefYAB, ECoefZAB, ECoefXCD, ECoefYCD, ECoefZCD, ExpPHalf, ExpQHalf + USE Int2_Int2e_Module, ONLY : PQX, PQY, PQZ, ExpntPQ1, ExpntPQ2 + USE Int2_Gamma_Module, ONLY : FF, MaxtuvGam + USE MP2_Constant_Module, ONLY : Zero, One, Half, Pi252, RLN10 + USE MPI_Module, ONLY : NProcs, MyRank, MPIIO, IORank, MPI_COMM_IO +! +! o 3c RI integral transformation from AO to MO basis +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + CHARACTER(LEN=1), PARAMETER :: AlpBet(1:2) = (/ "A", "B"/) + INTEGER, PARAMETER :: IO(1:2) = (/ 99, 98/) + CHARACTER(LEN=255) :: FBuf + INTEGER :: II, JJ, KK, IJ, KL, I, J, K, ITemp, JTemp, KTemp + INTEGER :: IAtomA, IAtomB, IAtomC, IAtomD + INTEGER :: IPrim1, JPrim1, KPrim1, IPrim2, JPrim2, KPrim2, JPTemp2 + INTEGER :: IIOff + REAL(8) :: ExpA, ExpB, ExpC, ExpD, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ + REAL(8) :: ACentX, ACentY, ACentZ, BCentX, BCentY, BCentZ + REAL(8) :: CCentX, CCentY, CCentZ, DCentX, DCentY, DCentZ + REAL(8) :: ABCentX, ABCentY, ABCentZ, R2AB, R2CD + REAL(8) :: ThrFac +! +! o E-coefficients +! + INTEGER :: IJPrim, KLPrim + INTEGER :: NPIJ, NPKL + REAL(8) :: ExpKAB, ExpKCD +! + INTEGER :: KBF_RI, LabelK, NK + INTEGER :: Ia + INTEGER :: MActO, MActV +! +! o Integral prescreening +! + REAL(8) :: SchwAB, SchwCD +! + REAL(8), ALLOCATABLE :: CMO(:,:,:), ERIMat(:,:), T1Int(:), T2Int(:) +! + REAL(8) :: TimeBgn, TimeEnd, Time_T0, Time_T1, Time_T2, WTimeBgn, WTimeEnd, WTime_T0, WTime_T1, WTime_T2 + REAL(8) :: Time_T2W, WTime_T2W +! + CHARACTER(LEN=10) :: RankNo + INTEGER :: IRank + INTEGER :: IErr +! + Time_T0 = Zero + Time_T1 = Zero + Time_T2 = Zero + Time_T2W = Zero + WTime_T0 = Zero + WTime_T1 = Zero + WTime_T2 = Zero + WTime_T2W = Zero +! +! o Initialization +! + ThrFac = RLN10 * LOG10(ThrPrim) + MActO = MAX(NActO(1), NActO(2)) + MActV = MAX(NActV(1), NActV(2)) +! +! o Allocate memory +! + ALLOCATE(CMO(NBF,NMO,NAlpBet)) + ALLOCATE(ERIMat(NBF*NBF,MaxContS)) + ALLOCATE(T1Int(MActO*NBF)) + ALLOCATE(T2Int(MActO*MActV)) +!MPI + ALLOCATE(NBF_RI_MyRank(0:NProcs-1)) + ALLOCATE(IdxBF_RI_MyRank(NBF_RI)) +!MPI +! +! o Get infomation of parallel distribution of aux. basis +! + DO IRank = 0, (NProcs - 1) + KBF_RI = 0 + DO KK = 1, NShel_RI + IF (MOD(KK, NProcs) /= IRank) CYCLE + IAnglC = KType_RI(KK) + IF (Spherical) THEN + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IAnglC) + 1 + ELSE + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + KBF_RI = KBF_RI + NK + END DO + NBF_RI_MyRank(IRank) = KBF_RI + END DO +! +! o Read MO coefficients +! + IF (MPIIO) THEN + FBuf = TRIM(Name)//".MO" + OPEN(UNIT=IO(1), FILE=TRIM(FBuf), STATUS='OLD', ACCESS='SEQUENTIAL', FORM='FORMATTED') + READ(IO(1), *) CMO(1:NBF,1:NMO,1) + CLOSE(IO(1)) + END IF + CALL MPI_Bcast(CMO, NBF*NMO, MPI_DOUBLE_PRECISION, IORank, MPI_COMM_IO, IErr) +! + IF ((MyRank == 0) .AND. (IPrint >= 2)) THEN + WRITE(*, *) '+++++ MO coefficient (Alpha) +++++' + CALL Util_MatOut(CMO(1,1,1), NBF, NMO) + END IF +! +! o Open three-center MO integral file +! + WRITE(RankNo,'(I0)') MyRank + FBuf = TRIM(Name)//".MOInt3ci"//AlpBet(1)//"."//TRIM(RankNo) + OPEN(UNIT=IO(1), FILE=TRIM(FBuf), STATUS='UNKNOWN', ACCESS='DIRECT', FORM='UNFORMATTED', RECL=(8*NActO(1))) +! + KBF_RI = 0 +!MPI parallel + DO KK = 1, NShel_RI + IF (MOD(KK, NProcs) /= MyRank) CYCLE +!MPI parallel +! + IAnglC = KType_RI(KK) + IF (Spherical) THEN + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IAnglC) + 1 + ELSE + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + CALL DCOPY(NBF*NBF*NK, Zero, 0, ERIMat, 1) + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +! +! o Evaluation of three-center RI integrals (PQ|C) +! +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP&PRIVATE(II, IAtomA, ACentX, ACentY, ACentZ, IPrim1, IPrim2, ITemp, I, IIOff, & +!$OMP& JJ, IAtomB, BCentX, BCentY, BCentZ, JPrim1, JPrim2, JTemp, J, JPTemp2, & +!$OMP& IAtomC, CCentX, CCentY, CCentZ, KPrim1, KPrim2, KTemp, K, & +!$OMP& IAtomD, DCentX, DCentY, DCentZ, & +!$OMP& IJPrim, KLPrim, IJ, KL, NPIJ, NPKL, & +!$OMP& ABCentX, ABCentY, ABCentZ, R2AB, R2CD, SchwAB, SchwCD, & +!$OMP& ExpA, ExpB, ExpC, ExpD, ExpP, ExpQ, ExpPI, ExpQI, ExpAR2, ExpCR2, ExpnPQ, & +!$OMP& ExpKAB, ExpKCD) +! +! o Allocate memory for 3c AO integrals +! + CALL Int2_Allocate + CALL Int2_ECoef_Allocate + CALL Int2_Array_Allocate + CALL Int2_Int2e_Allocate + ALLOCATE(FF(MaxtuvGam)) +! + IAtomC = KAtom_RI(KK) + IAnglC = KType_RI(KK) + CCentX = Centr(1,IAtomC) + CCentY = Centr(2,IAtomC) + CCentZ = Centr(3,IAtomC) + KPrim1 = KStart_RI(KK) + KPrim2 = KPrim1 + KontG_RI(KK) - 1 + KTemp = 0 + DO K = KPrim1, KPrim2 + KTemp = KTemp + 1 + ExpntC(KTemp) = Expnt_RI(K) + END DO +! + IAtomD = IAtomC + IAnglD = 0 ! s-type + DCentX = Centr(1,IAtomD) + DCentY = Centr(2,IAtomD) + DCentZ = Centr(3,IAtomD) + ExpntD(1) = Zero +! + R2CD = Zero + KLPrim = 0 + DO K = KPrim1, KPrim2 + ExpC = ExpntC(K-KPrim1+1) + ExpCR2 = ExpC * R2CD + ExpD = ExpntD(1) + ExpQ = ExpC + ExpD + ExpQI = One / ExpQ + ExpKCD = - ExpCR2 * ExpD * ExpQI + KLPrim = KLPrim + 1 + PreFactCD(KLPrim) = EXP(ExpKCD) + ExpntQ(KLPrim) = ExpQ + ExpQHalf(KLPrim) = Half * ExpQI + CCoefCD(KLPrim) = CCoef_RI(K) + QX(KLPrim) = (ExpC * CCentX + ExpD * DCentX) * ExpQI + QY(KLPrim) = (ExpC * CCentY + ExpD * DCentY) * ExpQI + QZ(KLPrim) = (ExpC * CCentZ + ExpD * DCentZ) * ExpQI + QCX(KLPrim) = QX(KLPrim) - CCentX + QCY(KLPrim) = QY(KLPrim) - CCentY + QCZ(KLPrim) = QZ(KLPrim) - CCentZ + QDX(KLPrim) = QX(KLPrim) - DCentX + QDY(KLPrim) = QY(KLPrim) - DCentY + QDZ(KLPrim) = QZ(KLPrim) - DCentZ + END DO + NPKL = KLPrim +! + IF (PScreen) THEN + SchwCD = SchwInt_RI(KK) + END IF +! +! o Normalization +! + CALL RIInt2_MDInt2_CCont(CCoefCD, CContCD, IAnglC, IAnglD, NPKL) +! +! o Generate E-coefficients for C and D +! + CALL MDInt2_ECoef1(ECoefXCD, ECoefYCD, ECoefZCD, QCX, QCY, QCZ, QDX, QDY, QDZ, ExpQHalf, PreFactCD, & + & IAnglC, IAnglD, NPKL) +! +! o calculate 3c AO integrals (PQ|C) +! +!$OMP DO SCHEDULE(DYNAMIC, 1) + DO II = NShel, 1, -1 +! DO II = 1, NShel + IAtomA = KAtom(II) + IAnglA = KType(II) + ACentX = Centr(1,IAtomA) + ACentY = Centr(2,IAtomA) + ACentZ = Centr(3,IAtomA) + IPrim1 = KStart(II) + IPrim2 = IPrim1 + KontG(II) - 1 + ITemp = 0 + DO I = IPrim1, IPrim2 + ITemp = ITemp + 1 + ExpntA(ITemp) = Expnt(I) + END DO + IIOff = (II * (II - 1)) / 2 +! + DO JJ = 1, II +! +! o Check integrals by the Schwarz inequality +! + IF (PScreen) THEN + SchwAB = SchwInt(IIOff+JJ) + IF ((SchwAB * SchwCD) < ThrPre) CYCLE + END IF +! + IAtomB = KAtom(JJ) + IAnglB = KType(JJ) + BCentX = Centr(1,IAtomB) + BCentY = Centr(2,IAtomB) + BCentZ = Centr(3,IAtomB) + JPrim1 = KStart(JJ) + JPrim2 = JPrim1 + KontG(JJ) - 1 + JTemp = 0 + DO J = JPrim1, JPrim2 + JTemp = JTemp + 1 + ExpntB(JTemp) = Expnt(J) + END DO +! + ABCentX = ACentX - BCentX + ABCentY = ACentY - BCentY + ABCentZ = ACentZ - BCentZ + R2AB = ABCentX * ABCentX + ABCentY * ABCentY + ABCentZ * ABCentZ + IJPrim = 0 + DO I = IPrim1, IPrim2 + ExpA = ExpntA(I-IPrim1+1) + ExpAR2 = ExpA * R2AB + JPTemp2 = JPrim2 + IF (II == JJ) JPTemp2 = I + DO J = JPrim1, JPTemp2 + ExpB = ExpntB(J-JPrim1+1) + ExpP = ExpA + ExpB + ExpPI = One / ExpP + ExpKAB = - ExpAR2 * ExpB * ExpPI + IF (ExpKAB >= ThrFac) THEN + IJPrim = IJPrim + 1 + PreFactAB(IJPrim) = EXP(ExpKAB) + ExpntP(IJPrim) = ExpP + ExpPHalf(IJPrim) = Half * ExpPI + CCoefAB(IJPrim) = CCoef(I) * CCoef(J) + IF ((II == JJ) .AND. (I /= J)) CCoefAB(IJPrim) = CCoefAB(IJPrim) + CCoefAB(IJPrim) + PX(IJPrim) = (ExpA * ACentX + ExpB * BCentX) * ExpPI + PY(IJPrim) = (ExpA * ACentY + ExpB * BCentY) * ExpPI + PZ(IJPrim) = (ExpA * ACentZ + ExpB * BCentZ) * ExpPI + PAX(IJPrim) = PX(IJPrim) - ACentX + PAY(IJPrim) = PY(IJPrim) - ACentY + PAZ(IJPrim) = PZ(IJPrim) - ACentZ + PBX(IJPrim) = PX(IJPrim) - BCentX + PBY(IJPrim) = PY(IJPrim) - BCentY + PBZ(IJPrim) = PZ(IJPrim) - BCentZ + END IF + END DO + END DO + NPIJ = IJPrim + IF (NPIJ == 0) CYCLE +! +! o Normalization +! + CALL Int2_CCont(CCoefAB, CContAB, II, JJ, IAnglA, IAnglB, NPIJ) +! +! o Generate E-coefficients for A and B +! + IF (IAnglA >= IAnglB) THEN + CALL MDInt2_ECoef1(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + ELSE + CALL MDInt2_ECoef2(ECoefXAB, ECoefYAB, ECoefZAB, PAX, PAY, PAZ, PBX, PBY, PBZ, ExpPHalf, PreFactAB, & + & IAnglA, IAnglB, NPIJ) + END IF +! +! o Generate R-integrals +! + DO IJ = 1, NPIJ + DO KL = 1, NPKL + ExpnPQ = ExpntP(IJ) + ExpntQ(KL) + ExpntPQ1(KL,IJ) = ExpntP(IJ) * ExpntQ(KL) / ExpnPQ + ExpnPQ = ExpntP(IJ) * ExpntQ(KL) * SQRT(ExpnPQ) + ExpntPQ2(KL,IJ) = Pi252 / ExpnPQ ! Adsorption + PQX(KL,IJ) = PX(IJ) - QX(KL) + PQY(KL,IJ) = PY(IJ) - QY(KL) + PQZ(KL,IJ) = PZ(IJ) - QZ(KL) + END DO + END DO + CALL MDInt2_R0tuv(NPIJ, NPKL) +! +! o Construct three-center two-electron ERI matrix +! + IF (Spherical) THEN + CALL RIMP2_RIInt2_MDInt2_ERI3c_Sph(II, JJ, KK, NPIJ, NPKL, ERIMat) + ELSE + CALL RIMP2_RIInt2_MDInt2_ERI3c_Car(II, JJ, KK, NPIJ, NPKL, ERIMat) + END IF +! + END DO + END DO +!$OMP END DO +! +! o Deallocate memory for 3c AO integrals +! + CALL Int2_Deallocate + CALL Int2_ECoef_Deallocate + CALL Int2_Int2e_Deallocate + CALL Int2_Array_Deallocate + DEALLOCATE(FF) +!$OMP END PARALLEL +! + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T0 = Time_T0 + TimeEnd - TimeBgn + WTime_T0 = WTime_T0 + WTimeEnd - WTimeBgn +! + IF (Spherical) THEN + LabelK = KLoc_RI_Sph(KK) + NK = LtuvMax_Sph(IAnglC) - LtuvMin_Sph(IanglC) + 1 + ELSE + LabelK = KLoc_RI_Car(KK) + NK = LtuvMax_Car(IAnglC) - LtuvMin_Car(IAnglC) + 1 + END IF + DO K = 1, NK + KBF_RI = KBF_RI + 1 + LabelK = LabelK + 1 + IdxBF_RI_MyRank(KBF_RI) = LabelK +! +! o 1/3 integral transformation +! (pq|c) -> (iq|c) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL DGEMM('T', 'N', NActO(1), NBF, NBF, One, CMO(1,(NFrzO(1)+1),1), NBF, & + & ERIMat(1,K), NBF, Zero, T1Int, NActO(1)) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T1 = Time_T1 + TimeEnd - TimeBgn + WTime_T1 = WTime_T1 + WTimeEnd - WTimeBgn +! +! o 2/3 integral transformation +! (iq|c) -> (ia|c) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL DGEMM('N', 'N', NActO(1), NActV(1), NBF, One, T1Int, NActO(1), & + & CMO(1,(NFrzO(1)+NActO(1)+1),1), NBF, Zero, T2Int, NActO(1)) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2 = Time_T2 + TimeEnd - TimeBgn + WTime_T2 = WTime_T2 + WTimeEnd - WTimeBgn +! +! o 2/3 integral storeing +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + DO Ia = 1, NActV(1) + WRITE(IO(1), REC=(Ia+(KBF_RI-1)*NActV(1))) (T2Int(Ii+(Ia-1)*NActO(1)),Ii=1,NActO(1)) + END DO + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2W = Time_T2W + TimeEnd - TimeBgn + WTime_T2W = WTime_T2W + WTimeEnd - WTimeBgn +! + END DO +! + END DO +! +! o Close file +! + CLOSE(IO(1)) +! +! o Deallocate memory +! + DEALLOCATE(CMO) + DEALLOCATE(ERIMat) + DEALLOCATE(T1Int) + DEALLOCATE(T2Int) +! + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (3c-RIInt ) :", F12.2)', Time_T0 + PRINT '(" ..... CPU time (1/3 tran3c1 ) :", F12.2)', Time_T1 + PRINT '(" ..... CPU time (2/3 tran3c1 ) :", F12.2)', Time_T2 + PRINT '(" ..... CPU time (2/3 tran3c1 writ) :", F12.2)', Time_T2W + PRINT '(" ..... WALL time (3c-RIInt ) :", F12.2)', WTime_T0 + PRINT '(" ..... WALL time (1/3 tran3c1 ) :", F12.2)', WTime_T1 + PRINT '(" ..... WALL time (2/3 tran3c1 ) :", F12.2)', WTime_T2 + PRINT '(" ..... WALL time (2/3 tran3c1 writ) :", F12.2)', WTime_T2W + END IF +! + END SUBROUTINE diff --git a/src/mp2/rimp2_tran3c2_incore_v_mpiomp.F90 b/src/mp2/rimp2_tran3c2_incore_v_mpiomp.F90 new file mode 100644 index 0000000..0e461a8 --- /dev/null +++ b/src/mp2/rimp2_tran3c2_incore_v_mpiomp.F90 @@ -0,0 +1,364 @@ + SUBROUTINE RIMP2_Tran3c2_InCore_V_MPIOMP +! +! o three-center RI integral transformation from original aux. basis to transformed aux. basis +! (ia|c) -> (ia|d) +! + USE MP2_Module, ONLY : IOccBat, NOccBat, LenOccBat, NOccBat_per_Proc, NActO, NActV, Name + USE RIMP2_Module, ONLY : NBF_RI, NBC_RI, RIInt2c, RI2cInv, RIInt3c2a, RIInt3c2b, RIInt3c3a, RIInt3c3b, & + & NBF_RI_MyRank, IdxBF_RI_MyRank + USE MP2_Constant_Module, ONLY : Zero, One + USE MPI_Module, ONLY : MPI_COMM_MO, NProcs, MyRank, NProcsMO, MyRankMO, NProcsMat, MyRankMat +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +! #undef USE_GPU +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER :: MXNActO + INTEGER :: IaBat, Ia, Ii, I, K + INTEGER :: IaBg, IaEd, IaBg_Proc + INTEGER :: IaBat_Proc, Irank_diff, Iranksend, Irankrecv + INTEGER :: MXNBF_RI_MyRank + INTEGER :: NT2BufSize + INTEGER :: IErr + INTEGER :: ireq(4) + INTEGER :: Mod_NBF_RI_NProcsMat + INTEGER :: leni, ibgn, idim + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd + INTEGER, ALLOCATABLE :: IdxBF_RI_Irank(:) + INTEGER, ALLOCATABLE :: istat1(:), istat2(:), istat3(:), istat4(:) +#ifdef USE_GPU + REAL(8), ALLOCATABLE, pinned :: T2Int(:,:,:,:) + real(8), parameter :: maxMem = 1e9 + ! real(8), parameter :: maxMem = 1e8 + integer, parameter :: Num_Stream = 3 + integer, parameter :: Num_Buf = 2 + integer :: devptr_A, devptr_B(Num_Stream), devptr_C(Num_Stream) + integer :: id_st +#else + REAL(8), ALLOCATABLE :: T2Int(:,:,:,:) + integer, parameter :: Num_Buf = 1 +#endif + REAL(8), ALLOCATABLE :: T2BufSend(:,:,:), T2BufRecv(:,:,:) +! + REAL(8) :: Time_T2C, Time_T3, WTime_T2C, WTime_T3 +! + integer :: lm, ln, lk + integer :: maxBlkN, stpBlkN, numBlkN + integer :: maxMN, maxLenN, maxLenM + integer :: j + integer :: id_buf +! + Time_T2C = Zero + Time_T3 = Zero + WTime_T2C = Zero + WTime_T3 = Zero +! + leni = NBF_RI / NProcsMat + Mod_NBF_RI_NProcsMat = MOD(NBF_RI, NProcsMat) + if (Mod_NBF_RI_NProcsMat > MyRankMat) then + ibgn = leni * MyRankMat + MyRankMat + 1 + idim = leni + 1 + else + ibgn = leni * MyRankMat + Mod_NBF_RI_NProcsMat + 1 + idim = leni + end if +! +! if (MyRank == 0) then +! write(*, *) 'MyRankMat=', MyRankMat +! write(*, *) 'leni=', leni +! write(*, *) 'ibgn=', ibgn +! write(*, *) 'idim=', idim +! end if +! + ALLOCATE(RIInt2c(NBC_RI)) +! CALL DCOPY(NBC_RI, Zero, 0, RIInt2c, 1) +! +! o Evaluation of two-center RI integrals (P|Q) +! + IF (MyRank == 0) THEN + PRINT '(" ..... Enter (RIInt2_MDInt2c )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_RIInt2_MDInt2_Int2c_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (RIInt2_MDInt2c ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ..... WALL time (RIInt2_MDInt2c ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! + ALLOCATE(RI2cInv(NBF_RI, NBF_RI)) +! +! o Calculation of the inverse matrix of two-center RI integrals (P|Q)^-1 +! + IF (MyRank == 0) THEN + PRINT '(" ..... Enter (RIInt2_Inv2c )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Inv2c_MPI + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (RIInt2_Inv2c ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ..... WALL time (RIInt2_Inv2c ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! + DEALLOCATE(RIInt2c) +! +! o Allocation of memory +! + MXNActO = MAX(NActO(1), NActO(2)) + MXNBF_RI_MyRank = MAXVAL(NBF_RI_MyRank) + NT2BufSize = MXNActO * LenOccBat * MXNBF_RI_MyRank + ALLOCATE(T2Int(NBF_RI,MXNActO,LenOccBat, Num_Buf)) + ALLOCATE(IdxBF_RI_Irank(MXNBF_RI_MyRank)) + ALLOCATE(istat1(MPI_STATUS_SIZE)) + ALLOCATE(istat2(MPI_STATUS_SIZE)) + ALLOCATE(istat3(MPI_STATUS_SIZE)) + ALLOCATE(istat4(MPI_STATUS_SIZE)) + + ALLOCATE(T2BufSend(MXNActO,MXNBF_RI_MyRank,LenOccBat)) + ALLOCATE(T2BufRecv(MXNActO,MXNBF_RI_MyRank,LenOccBat)) +! + ! test + lm = idim + ln = NActO(1) + lk = NBF_RI ! do not partition this + +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,3i6)') "# (lm,ln,lk) = ", lm, ln, lk + endif +#endif + + maxLenM = idim + +#ifdef USE_GPU + maxMN = sqrt(maxMem/8 + lk*lk) - lk + maxBlkN = maxMN / ln + if ( maxLenM > maxMN ) then + maxLenM = maxMN + maxLenM = maxLenM - mod(maxLenM, 32) + endif + +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6,a,i6,a,i6,a,i6)') & + "# maxMN = ", maxMN, & + ", maxLenM = ", maxLenM, & + ", maxLenN = ", maxBlkN * NActO(1), & + ", maxBlkN = ", maxBlkN + endif +#endif + + lm = maxLenM + ln = NActO(1) * maxBlkN + call cublas_init() + call cublas_alloc( devptr_A, lm, lk ) + DO id_st = 1, Num_Stream + call cublas_alloc( devptr_B(id_st), lk, ln ) + call cublas_alloc( devptr_C(id_st), lm, ln ) + End DO +#endif + + ! test + CALL MPI_Barrier( MPI_COMM_MO, ierr ) +! +! +!MPI Parallel + DO IaBat_Proc = 1, NOccBat_per_Proc +!MPI Parallel + id_buf = mod(IaBat_Proc-1, Num_Buf) + 1 +! +! o Send and recieve the 2/3 transformed 3c RI integrals (ia|c) +! + ! ALLOCATE(T2BufSend(MXNActO,MXNBF_RI_MyRank,LenOccBat)) + ! ALLOCATE(T2BufRecv(MXNActO,MXNBF_RI_MyRank,LenOccBat)) + DO Irank_diff = 0, (NProcsMO - 1) + Irankrecv = MyRankMO + Irank_diff + Iranksend = MyRankMO - Irank_diff + IF (Irankrecv >= NProcsMO) Irankrecv = Irankrecv - NProcsMO + IF (Iranksend < 0) Iranksend = Iranksend + NProcsMO + IaBat = Iranksend * NOccBat_per_Proc + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) + 1 + IaEd = IOccBat(1,IaBat,1) + IOccBat(2,IaBat,1) +! +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6,i6)') "# Irank_diff", Irank_diff, (NProcsMO - 1) + endif +#endif +! + DO K = 1, NBF_RI_MyRank(MyRankMO) + I = 0 + DO Ia = IaBg, IaEd + I = I + 1 + DO Ii = 1, NActO(1) + T2BufSend(Ii,K,I) = RIInt3c2a(Ii+(Ia-1)*NActO(1),K) + END DO + END DO + END DO +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + + CALL MPI_IRecv(IdxBF_RI_Irank, NBF_RI_MyRank(Irankrecv), MPI_INTEGER, Irankrecv, 0, & + & MPI_COMM_MO, ireq(2), IErr) + CALL MPI_ISend(IdxBF_RI_MyRank, NBF_RI_MyRank(MyRankMO), MPI_INTEGER, Iranksend, 0, & + & MPI_COMM_MO, ireq(1), IErr) + CALL MPI_Wait(ireq(1), istat1, IErr) + CALL MPI_Wait(ireq(2), istat2, IErr) + + CALL MPI_IRecv(T2BufRecv, NT2BufSize, MPI_DOUBLE_PRECISION, Irankrecv, 1, MPI_COMM_MO, ireq(4), IErr) + CALL MPI_ISend(T2BufSend, NT2BufSize, MPI_DOUBLE_PRECISION, Iranksend, 1, MPI_COMM_MO, ireq(3), IErr) + CALL MPI_Wait(ireq(3), istat3, IErr) + CALL MPI_Wait(ireq(4), istat4, IErr) + + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2C = Time_T2C + TimeEnd - TimeBgn + WTime_T2C = WTime_T2C + WTimeEnd - WTimeBgn +! + IaBat = MyRankMO * NOccBat_per_Proc + IaBat_Proc + DO I = 1, IOccBat(2,IaBat,1) + DO K = 1, NBF_RI_MyRank(Irankrecv) + DO Ii = 1, NActO(1) + T2Int(IdxBF_RI_Irank(K),Ii,I,id_buf) = T2BufRecv(Ii,K,I) + END DO + END DO + END DO + + ! + ! work-around to avoid to stop MPI comm for some unknown reason + ! + if ( mod(Irank_diff, 4) == 0 ) then + CALL MPI_Barrier( MPI_COMM_MO, ierr ) + endif + + END DO + ! DEALLOCATE(T2BufSend) + ! DEALLOCATE(T2BufRecv) +! + IaBat = MyRankMO * NOccBat_per_Proc + 1 + IaBg_Proc = IOccBat(1,IaBat,1) + IaBat = MyRankMO * NOccBat_per_Proc + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) +! + stpBlkN = 1 +#ifdef USE_GPU + stpBlkN = maxBlkN + if ( stpBlkN > IOccBat(2,IaBat,1) ) then + stpBlkN = (IOccBat(2,IaBat,1) + 1) / 2 + endif +#endif +! +#ifdef DEBUG + if ( MyRank == 0 ) then + write(*,'(a,i6,a,i6)') "# IOccBat(2,IaBat,1) = ", IOccBat(2,IaBat,1), & + ", stpBlkN = ", stpBlkN + write(*,'(a,i6,i4,a,i4,i6)') "# (m,n,k) = ", idim, NActO(1), 'x', stpBlkN, NBF_RI + endif +#endif +! + DO J = 1, idim, maxLenM ! insert this loop to do blocking in m-direction of dgemm + lk = NBF_RI + lm = idim - (J-1) + if ( lm > maxLenM ) lm = maxLenM + +#ifdef USE_GPU + DO id_st = 1, Num_Stream + call cublas_st_sync( id_st ) + End DO + call cublas_set_matrix( lk, lm, RI2cInv(1,ibgn+(J-1)), lk, devptr_A, lk ) + id_st = 1 +#endif + + DO I = 1, IOccBat(2,IaBat,1), stpBlkN + Ia = (IaBg + I) - IaBg_Proc + + numBlkN = IOccBat(2,IaBat,1) - I + 1 + if ( numBlkN > stpBlkN ) numBlkN = stpBlkN + ln = NActO(1) * numBlkN +! #ifdef DEBUG +! if ( MyRank == 0 ) then +! write(*,'(a,i4,a,i4,a,3i6)') "# J=", J, ", I=", I, ", (lm,ln,lk)=", lm,ln,lk +! endif +! #endif +! +! o 3/3 integral transformation +! (ia|P) -> (iq|Q) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) +#ifdef USE_GPU + id_st = mod(id_st, Num_Stream) + 1 + call cublas_set_matrix_async( lk, ln, T2Int(1,1,I,id_buf), lk, devptr_B(id_st), lk, id_st ) + call cublas_dgemm_async('T', 'N', lm, ln, lk, One, & + devptr_A, NBF_RI, & + devptr_B(id_st), NBF_RI, Zero, & + devptr_C(id_st), maxLenM, id_st ) + call cublas_get_matrix_async( lm, ln, devptr_C(id_st), maxLenM, RIInt3c3a(J,Ia), idim, id_st ) +#else + ! CALL DGEMM('T', 'N', lm, ln, lk, One, & + ! RI2cInv(1,ibgn), NBF_RI, & + ! T2Int(1,1,I,id_buf), NBF_RI, Zero, & + ! RIInt3c3a(1,Ia), idim ) + CALL DGEMM('T', 'N', lm, ln, lk, One, & + RI2cInv(1,ibgn+(J-1)), NBF_RI, & + T2Int(1,1,I,id_buf), NBF_RI, Zero, & + RIInt3c3a(J,Ia), idim ) +#endif + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3 = Time_T3 + TimeEnd - TimeBgn + WTime_T3 = WTime_T3 + WTimeEnd - WTimeBgn +! + End DO +! +! + END DO +! + END DO +! +#ifdef USE_GPU + DO id_st = 1, Num_Stream + call cublas_st_sync( id_st ) + End DO + call cublas_free( devptr_A ) + DO id_st = 1, Num_Stream + call cublas_free( devptr_B(id_st) ) + call cublas_free( devptr_C(id_st) ) + End DO +#endif + + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (2/3 tran3c2 comm) :", F12.2)', Time_T2C + PRINT '(" ..... CPU time (3/3 tran3c2 tran) :", F12.2)', Time_T3 + PRINT '(" ..... WALL time (2/3 tran3c2 comm) :", F12.2)', WTime_T2C + PRINT '(" ..... WALL time (3/3 tran3c2 tran) :", F12.2)', WTime_T3 + END IF +! +! o deallocate memory +! + DEALLOCATE(T2BufSend) + DEALLOCATE(T2BufRecv) +! + DEALLOCATE(RI2cInv) + DEALLOCATE(T2Int) + DEALLOCATE(IdxBF_RI_MyRank) + DEALLOCATE(NBF_RI_MyRank) + DEALLOCATE(IdxBF_RI_Irank) + DEALLOCATE(istat1) + DEALLOCATE(istat2) + DEALLOCATE(istat3) + DEALLOCATE(istat4) +! + END SUBROUTINE diff --git a/src/mp2/rimp2_tran3c2_semidirect_v_mpiomp.F90 b/src/mp2/rimp2_tran3c2_semidirect_v_mpiomp.F90 new file mode 100644 index 0000000..c57214d --- /dev/null +++ b/src/mp2/rimp2_tran3c2_semidirect_v_mpiomp.F90 @@ -0,0 +1,229 @@ + SUBROUTINE RIMP2_Tran3c2_SemiDirect_V_MPIOMP +! +! o three-center RI integral transformation from original aux. basis to transformed aux. basis +! (ia|c) -> (ia|d) +! + USE MP2_Module, ONLY : IOccBat, NOccBat, LenOccBat, NOccBat_per_Proc, NAlpBet, NActO, NActV, Name + USE RIMP2_Module, ONLY : NBF_RI, NBC_RI, RIInt2c, RI2cInv, NBF_RI_MyRank, IdxBF_RI_MyRank + USE MP2_Constant_Module, ONLY : Zero, One + USE MPI_Module, ONLY : NProcs, MyRank +! + IMPLICIT NONE +! + INCLUDE 'mpif.h' +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + INTEGER, PARAMETER :: IO1 = 99, IO2 = 98 + CHARACTER(LEN=1), PARAMETER :: AlpBet(1:2) = (/ "A", "B"/) + CHARACTER(LEN=255) :: FBuf + CHARACTER(LEN=10) :: RankNo + INTEGER :: MXNActO + INTEGER :: IAlpBet, IaBat, Ia, Ii, I, K + INTEGER :: IaBg, IaEd + INTEGER :: IaBat_Proc, Irank_diff, Iranksend, Irankrecv + INTEGER :: MXNBF_RI_MyRank + INTEGER :: NT2BufSize + INTEGER :: IErr + INTEGER :: ireq(4) + REAL(8) :: TimeBgn, TimeEnd, WTimeBgn, WTimeEnd + INTEGER, ALLOCATABLE :: IdxBF_RI_Irank(:) + INTEGER, ALLOCATABLE :: istat1(:), istat2(:), istat3(:), istat4(:) + REAL(8), ALLOCATABLE :: T2Int(:,:,:), T3Int(:,:), T2BufSend(:,:,:), T2BufRecv(:,:,:) +! + REAL(8) :: Time_T2R, Time_T2C, Time_T3, Time_T3W, WTime_T2R, WTime_T2C, WTime_T3, WTime_T3W +! + Time_T2R = Zero + Time_T2C = Zero + Time_T3 = Zero + Time_T3W = Zero + WTime_T2R = Zero + WTime_T2C = Zero + WTime_T3 = Zero + WTime_T3W = Zero +! + ALLOCATE(RIInt2c(NBC_RI)) + CALL DCOPY(NBC_RI, Zero, 0, RIInt2c, 1) +! +! o Evaluation of two-center RI integrals (P|Q) +! + IF (MyRank == 0) THEN + PRINT '(" ..... Enter (RIInt2_MDInt2c )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_RIInt2_MDInt2_Int2c_MPIOMP + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (RIInt2_MDInt2c ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ..... WALL time (RIInt2_MDInt2c ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! + ALLOCATE(RI2cInv(NBF_RI, NBF_RI)) +! +! o Calculation of the inverse matrix of two-center RI integrals (P|Q)^-1 +! + IF (MyRank == 0) THEN + PRINT '(" ..... Enter (RIInt2_Inv2c )")' + END IF + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL RIMP2_Inv2c_MPI + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (RIInt2_Inv2c ) :", F12.2)', TimeEnd - TimeBgn + PRINT '(" ..... WALL time (RIInt2_Inv2c ) :", F12.2)', WTimeEnd - WTimeBgn + END IF +! + DEALLOCATE(RIInt2c) +! +! o Allocation of memory +! + MXNActO = MAX(NActO(1), NActO(2)) + MXNBF_RI_MyRank = MAXVAL(NBF_RI_MyRank) + NT2BufSize = MXNActO * LenOccBat * MXNBF_RI_MyRank + ALLOCATE(T2Int(NBF_RI,MXNActO,LenOccBat)) + ALLOCATE(IdxBF_RI_Irank(MXNBF_RI_MyRank)) + ALLOCATE(istat1(MPI_STATUS_SIZE)) + ALLOCATE(istat2(MPI_STATUS_SIZE)) + ALLOCATE(istat3(MPI_STATUS_SIZE)) + ALLOCATE(istat4(MPI_STATUS_SIZE)) +! + WRITE(RankNo, '(I0)') MyRank +! +! o Open three-center MO integral file +! + FBuf = TRIM(Name)//".MOInt3ci"//AlpBet(1)//"."//TRIM(RankNo) + OPEN(UNIT=IO1, FILE=TRIM(FBuf), STATUS='UNKNOWN', ACCESS='DIRECT', FORM='UNFORMATTED', RECL=(8*NActO(1))) + FBuf = TRIM(Name)//".MOInt3c"//AlpBet(1)//"."//TRIM(RankNo) + OPEN(UNIT=IO2, FILE=TRIM(FBuf), STATUS='UNKNOWN', ACCESS='DIRECT', FORM='UNFORMATTED', RECL=(8*NBF_RI*NActO(1))) +! +!MPI Parallel + DO IaBat_Proc = 1, NOccBat_per_Proc +!MPI Parallel +! +! o Send and recieve the 2/3 transformed 3c RI integrals (ia|c) +! + ALLOCATE(T2BufSend(MXNActO,MXNBF_RI_MyRank,LenOccBat)) + ALLOCATE(T2BufRecv(MXNActO,MXNBF_RI_MyRank,LenOccBat)) + DO Irank_diff = 0, (NProcs - 1) + Irankrecv = MyRank + Irank_diff + Iranksend = MyRank - Irank_diff + IF (Irankrecv >= Nprocs) Irankrecv = Irankrecv - NProcs + IF (Iranksend < 0) Iranksend = Iranksend + NProcs + IaBat = Iranksend * NOccBat_per_Proc + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) + 1 + IaEd = IOccBat(1,IaBat,1) + IOccBat(2,IaBat,1) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + DO K = 1, NBF_RI_MyRank(MyRank) + I = 0 + DO Ia = IaBg, IaEd + I = I + 1 + READ(IO1, REC=(Ia+(K-1)*NActV(1))) T2BufSend(1:NActO(1),K,I) + END DO + END DO + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2R = Time_T2R + TimeEnd - TimeBgn + WTime_T2R = WTime_T2R + WTimeEnd - WTimeBgn +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL MPI_ISend(IdxBF_RI_MyRank, NBF_RI_MyRank(MyRank), MPI_INTEGER, Iranksend, 0, & + & MPI_COMM_WORLD, ireq(1), IErr) + CALL MPI_IRecv(IdxBF_RI_Irank, NBF_RI_MyRank(Irankrecv), MPI_INTEGER, Irankrecv, 0, & + & MPI_COMM_WORLD, ireq(2), IErr) + CALL MPI_ISend(T2BufSend, NT2BufSize, MPI_DOUBLE_PRECISION, Iranksend, 0, MPI_COMM_WORLD, ireq(3), IErr) + CALL MPI_IRecv(T2BufRecv, NT2BufSize, MPI_DOUBLE_PRECISION, Irankrecv, 0, MPI_COMM_WORLD, ireq(4), IErr) + CALL MPI_Wait(ireq(1), istat1, IErr) + CALL MPI_Wait(ireq(2), istat2, IErr) + CALL MPI_Wait(ireq(3), istat3, IErr) + CALL MPI_Wait(ireq(4), istat4, IErr) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T2C = Time_T2C + TimeEnd - TimeBgn + WTime_T2C = WTime_T2C + WTimeEnd - WTimeBgn +! + IaBat = MyRank * NOccBat_per_Proc + IaBat_Proc + DO I = 1, IOccBat(2,IaBat,1) + DO K = 1, NBF_RI_MyRank(Irankrecv) + DO Ii = 1, NActO(1) + T2Int(IdxBF_RI_Irank(K),Ii,I) = T2BufRecv(Ii,K,I) + END DO + END DO + END DO + END DO + DEALLOCATE(T2BufSend) + DEALLOCATE(T2BufRecv) +! + ALLOCATE(T3Int(NBF_RI,MXNActO)) + IaBat = MyRank * NOccBat_per_Proc + IaBat_Proc + IaBg = IOccBat(1,IaBat,1) + 1 + IaEd = IOccBat(1,IaBat,1) + IOccBat(2,IaBat,1) +! + I = 0 + DO Ia = IaBg, IaEd + I = I + 1 +! +! o 3/3 integral transformation +! (ia|P) -> (iq|Q) +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + CALL DGEMM('T', 'N', NBF_RI, NActO(1), NBF_RI, One, RI2cInv, NBF_RI, T2Int(1,1,I), NBF_RI, Zero, & + & T3Int, NBF_RI) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3 = Time_T3 + TimeEnd - TimeBgn + WTime_T3 = WTime_T3 + WTimeEnd - WTimeBgn +! +! o Storage of three-center integrals (ia|Q) to disk +! + WTimeBgn = MPI_WTIME() + CALL CPU_TIME(TimeBgn) + WRITE(IO2, REC=Ia) T3Int(1:NBF_RI,1:NActO(1)) + CALL CPU_TIME(TimeEnd) + WTimeEnd = MPI_WTIME() + Time_T3W = Time_T3W + TimeEnd - TimeBgn + WTime_T3W = WTime_T3W + WTimeEnd - WTimeBgn +! + END DO + DEALLOCATE(T3Int) +! + END DO +! +! o Close files +! + CLOSE(IO1, STATUS='DELETE') + CLOSE(IO2) + + IF (MyRank == 0) THEN + PRINT '(" ..... CPU time (2/3 tran3c2 read) :", F12.2)', Time_T2R + PRINT '(" ..... CPU time (2/3 tran3c2 comm) :", F12.2)', Time_T2C + PRINT '(" ..... CPU time (3/3 tran3c2 tran) :", F12.2)', Time_T3 + PRINT '(" ..... CPU time (3/3 tran3c2 writ) :", F12.2)', Time_T3W + PRINT '(" ..... WALL time (2/3 tran3c2 read) :", F12.2)', WTime_T2R + PRINT '(" ..... WALL time (2/3 tran3c2 comm) :", F12.2)', WTime_T2C + PRINT '(" ..... WALL time (3/3 tran3c2 tran) :", F12.2)', WTime_T3 + PRINT '(" ..... WALL time (3/3 tran3c2 writ) :", F12.2)', WTime_T3W + END IF +! +! o deallocate memory +! + DEALLOCATE(RI2cInv) + DEALLOCATE(T2Int) + DEALLOCATE(IdxBF_RI_MyRank) + DEALLOCATE(NBF_RI_MyRank) + DEALLOCATE(IdxBF_RI_Irank) + DEALLOCATE(istat1) + DEALLOCATE(istat2) + DEALLOCATE(istat3) + DEALLOCATE(istat4) +! + END SUBROUTINE diff --git a/src/parallel_mod/GNUmakefile b/src/parallel_mod/GNUmakefile new file mode 100644 index 0000000..2fc7775 --- /dev/null +++ b/src/parallel_mod/GNUmakefile @@ -0,0 +1,21 @@ +# Makefile for parallel_mod +# 30 Aug 2012 Modified by Yusuke Ootani +# +include ../../config/makeconfig + +modules = \ +mpi_module.o \ + +all: modcomp + +modcomp : $(modules) + +clean : + $(RM) *.o *.mod + +veryclean : + $(RM) *.o *.mod + +.SUFFIXES:.f90 +.f90.o: + $(F90C) $(F90FLAGS) $(OMPFLAGS) -c $< diff --git a/src/parallel_mod/mpi_module.f90 b/src/parallel_mod/mpi_module.f90 new file mode 100644 index 0000000..100af64 --- /dev/null +++ b/src/parallel_mod/mpi_module.f90 @@ -0,0 +1,34 @@ + MODULE MPI_Module +! +! o MPI information +! + LOGICAL :: MPIMain + LOGICAL :: MPIIO + INTEGER(4) :: NThreads + INTEGER, PARAMETER :: MainRank = 0 + INTEGER, PARAMETER :: IORank = 0 + INTEGER :: NCorePerIO ! # of cores sharing a local disk + INTEGER :: NCorePerMat ! # of cores distributing a matrix + INTEGER :: NProcs + INTEGER :: MyRank + INTEGER :: MPI_COMM_IO + INTEGER :: MPI_COMM_Node + INTEGER :: MPI_COMM_MAT + INTEGER :: MPI_COMM_MO + INTEGER :: NProcsIO + INTEGER :: MyRankIO + INTEGER :: MyGroupIO + INTEGER :: NumGroupIO + INTEGER :: NProcsMat + INTEGER :: MyRankMat + INTEGER :: MyGroupMat + INTEGER :: NumGroupMat + INTEGER :: NProcsMO + INTEGER :: MyRankMO + INTEGER :: MyGroupMO + INTEGER :: NumGroupMO +!YA050712 INTEGER :: MPI_COMM_Node +!YA050712 INTEGER :: NProcsNode +!YA050712 INTEGER :: MyRankNode +! + END MODULE diff --git a/src/util_lib/GNUmakefile b/src/util_lib/GNUmakefile new file mode 100644 index 0000000..95353ee --- /dev/null +++ b/src/util_lib/GNUmakefile @@ -0,0 +1,46 @@ +# Makefile for util_lib +# 03 Sep 2007 Written by Takahito Nakajima +# 28 Sep 2012 Modified by Michio Katouda +# +include ../../config/makeconfig + +objects_common = \ +util_linout.o \ +util_matout.o \ +util_transchar.o \ +util_tr1to2.o \ +util_lowtrmzero.o \ + +objects_mpi = \ +util_abortmpi.o \ +util_initmpi.o \ +util_finmpi.o \ + +objec77 = \ + +objects = $(objects_common) $(objects_mpi) + +all: objcomp + +objcomp : $(objects) $(objec77) + $(RM) libutil.a + $(AR) $(ARFLAGS) libutil.a $(objects) $(objec77) + $(RANLIB) libutil.a + +clean : + $(RM) *.o *.mod *.a + +veryclean : + $(RM) *.o *.mod *.a + +.SUFFIXES:.f90 +.f90.o: + $(F90C) $(F90FLAGS) $(OMPFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.F90 +.F90.o: + $(F90C) $(F90FLAGS) $(OMPFLAGS) -I$(NTQC_TOP)/src/parallel_mod -c $< + +.SUFFIXES:.f +.f.o: + $(F77C) $(F77FLAGS) -c $< diff --git a/src/util_lib/util_abortmpi.f90 b/src/util_lib/util_abortmpi.f90 new file mode 100644 index 0000000..13f116d --- /dev/null +++ b/src/util_lib/util_abortmpi.f90 @@ -0,0 +1,20 @@ + SUBROUTINE Util_AbortMPI(Msg) +! + USE MPI_Module, ONLY : MPIMain +! +! o Error temination of MPI +! + IMPLICIT NONE +! + INCLUDE "mpif.h" +! + CHARACTER(LEN=255) :: Msg + INTEGER :: IErr, IFailure +! + IF (MPIMain) THEN + WRITE(*, *) TRIM(Msg) + END IF + CALL MPI_ABORT(MPI_COMM_WORLD, IFailure, IErr) + STOP +! + END SUBROUTINE diff --git a/src/util_lib/util_finmpi.f90 b/src/util_lib/util_finmpi.f90 new file mode 100644 index 0000000..9d1b358 --- /dev/null +++ b/src/util_lib/util_finmpi.f90 @@ -0,0 +1,19 @@ + SUBROUTINE Util_FinMPI +! + USE MPI_Module, ONLY : MPIMain +! +! o Terminate MPI +! + IMPLICIT NONE +! + INCLUDE "mpif.h" +! + INTEGER :: IErr +! + CALL MPI_FINALIZE(IErr) +! + IF (MPIMain) THEN + WRITE(*, '("MPI has been terminated")') + END IF +! + END SUBROUTINE diff --git a/src/util_lib/util_initmpi.F90 b/src/util_lib/util_initmpi.F90 new file mode 100644 index 0000000..f1f24d2 --- /dev/null +++ b/src/util_lib/util_initmpi.F90 @@ -0,0 +1,137 @@ + SUBROUTINE Util_InitMPI(Hybrid) +! +!$ USE OMP_LIB + USE MPI_Module, ONLY : NThreads, NProcs, MyRank, NProcsIO, MyRankIO, MainRank, IORank, & + & MPIMain, MPIIO, NCorePerIO, MPI_COMM_IO, MyGroupIO, NumGroupIO, MPI_COMM_Node, & + & NCorePerMat, MPI_COMM_MAT, NProcsMat, MyRankMat, MyGroupMat, NumGroupMat, & + & MPI_COMM_MO, NProcsMO, MyRankMO, MyGroupMO, NumGroupMO +! +! o Initialize MPI +! + IMPLICIT NONE +! + INCLUDE "mpif.h" +! +#ifdef MPIINT8 +#define MPI_INTEGER MPI_INTEGER8 +#endif +! + LOGICAL, INTENT(IN) :: Hybrid +! + INTEGER, PARAMETER :: IO1 = 5 + INTEGER :: MyColor, MyKey + INTEGER :: IErr + INTEGER :: MyRankNode, NProcsNode +! + NAMELIST /Parallel/ NCorePerIO, NCorePerMat +! + CALL MPI_INIT(IErr) + CALL MPI_COMM_SIZE(MPI_COMM_WORLD, NProcs, IErr) + CALL MPI_COMM_RANK(MPI_COMM_WORLD, MyRank, IErr) +! + MPIMain = (MyRank == MainRank) + NCorePerIO = NProcs + NCorePerMat = 1 +! +! o Read NCorePerIO from INPUT +! + IF (MPIMain) THEN +! + OPEN(UNIT=IO1, FILE='INPUT', STATUS='OLD', ACCESS='SEQUENTIAL', ERR=100) + GO TO 200 + 100 CONTINUE + CALL Util_AbortMPI('Error in opening input file') + 200 CONTINUE +! + REWIND(IO1) + READ(IO1, Parallel, END=300, ERR=300) + GO TO 400 + 300 CONTINUE + CALL Util_AbortMPI('Error: Check NAMELIST PARALLEL') + 400 CONTINUE + CLOSE(IO1) +! + END IF +! + CALL MPI_BCAST(NCorePerIO, 1, MPI_INTEGER, MainRank, MPI_COMM_WORLD, IErr) + CALL MPI_BCAST(NCorePerMat, 1, MPI_INTEGER, MainRank, MPI_COMM_WORLD, IErr) +! +! o Local Communicator for file I/O +! Definition of MyColor and MyKey may be dependent on hardware +! + MyColor = MyRank / NCorePerIO + MyKey = MOD(MyRank, NCorePerIO) +! + CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, MyColor, MyKey, MPI_COMM_IO, IErr) + CALL MPI_COMM_SIZE(MPI_COMM_IO, NProcsIO, IErr) + CALL MPI_COMM_RANK(MPI_COMM_IO, MyRankIO, IErr) + MyGroupIO = MyColor + NumGroupIO = NProcs / NCorePerIO + IF (MOD(NProcs, NCorePerIO) /= 0) NumGroupIO = NumGroupIO + 1 +! +! o Assign I/O rank +! MainRank needs to be the IORank of its IO communicator +! + MPIIO = (MyRankIO == IORank) +! + IF (MPIMain .AND. (.NOT. MPIIO)) THEN + CALL Util_AbortMPI('Error: MainRank must be IORank') + END IF +! +! o Global Comminicator involving only IORank +! + MyColor = 0 + IF (MPIIO) MyColor = 1 + MyKey = MyRank / NCorePerIO ! May depend on hardware +! + CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, MyColor, MyKey, MPI_COMM_Node, IErr) + IF (MPIIO) THEN + CALL MPI_COMM_SIZE(MPI_COMM_Node, NProcsNode, IErr) + CALL MPI_COMM_RANK(MPI_COMM_Node, MyRankNode, IErr) + END IF +! +! o Local Communicator for matrix multiplication +! Definition of MyColor and MyKey may be dependent on hardware +! + MyColor = MyRank / NCorePerMat + MyKey = MOD(MyRank, NCorePerMat) +! + CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, MyColor, MyKey, MPI_COMM_MAT, IErr) + CALL MPI_COMM_SIZE(MPI_COMM_MAT, NProcsMat, IErr) + CALL MPI_COMM_RANK(MPI_COMM_MAT, MyRankMat, IErr) + MyGroupMat = MyColor + NumGroupMat = NProcs / NCorePerMat + IF (MOD(NProcs, NCorePerMat) /= 0) NumGroupMat = NumGroupMat + 1 +! +! o Local Comminicator for orbital distribution +! + MyColor = MOD(MyRank, NCorePerMat) + MyKey = MyRank / NCorePerMat +! + CALL MPI_COMM_SPLIT(MPI_COMM_WORLD, MyColor, MyKey, MPI_COMM_MO, IErr) + CALL MPI_COMM_SIZE(MPI_COMM_MO, NProcsMO, IErr) + CALL MPI_COMM_RANK(MPI_COMM_MO, MyRankMO, IErr) + MyGroupMO = MyColor + NumGroupMO = NProcs / NCorePerMat + IF (MOD(NProcs, NCorePerMat) /= 0) NumGroupMO = NumGroupMO + 1 +! + IF (MPIMain) THEN + WRITE(*, '("MPI has been initialized successfully")') + WRITE(*, '("The job is running on", I8, " processes")') NProcs + WRITE(*, '("Number of local I/O groups: ", I7)') NumGroupIO + WRITE(*, '("Number of local matrix groups: ", I7)') NumGroupMat + WRITE(*, '("Number of local MO groups: ", I7)') NumGroupMO + END IF +! +! o MPI/OpenMP hybrid +! + IF (Hybrid) THEN +!$ NThreads = OMP_GET_MAX_THREADS() +!$ CALL OMP_SET_DYNAMIC(.FALSE.) +!$ CALL OMP_SET_NUM_THREADS(NThreads) +!$ IF (MPIMain) THEN +!$ WRITE(*, '("Number of threads :", I3)') NThreads +!$ END IF + END IF +! + END SUBROUTINE diff --git a/src/util_lib/util_linout.f90 b/src/util_lib/util_linout.f90 new file mode 100644 index 0000000..b62f65f --- /dev/null +++ b/src/util_lib/util_linout.f90 @@ -0,0 +1,22 @@ + SUBROUTINE Util_LinOut(XX1, N) +! + IMPLICIT NONE +! + INTEGER :: N + REAL(8) :: XX1(*) +! + INTEGER :: I, J, IJ + REAL(8) :: XX2(N,N) +! + IJ = 0 + DO I = 1, N + DO J = 1, I + IJ = IJ + 1 + XX2(I,J) = XX1(IJ) + XX2(J,I) = XX2(I,J) + END DO + END DO +! + CALL Util_MatOut(XX2, N, N) +! + END SUBROUTINE diff --git a/src/util_lib/util_lowtrmzero.f90 b/src/util_lib/util_lowtrmzero.f90 new file mode 100644 index 0000000..c22b175 --- /dev/null +++ b/src/util_lib/util_lowtrmzero.f90 @@ -0,0 +1,19 @@ + SUBROUTINE Util_LowTrMZero(XX2, NDim, N) +! +! o Symmetrisation of a upper triangle matrix +! + IMPLICIT NONE +! + INTEGER :: N, NDim + REAL(8) :: XX2(NDim,NDim) +! + REAL(8), PARAMETER :: Zero = 0.0D+00 + INTEGER :: I, J +! + DO I = 1, (N - 1) + DO J = (I + 1), N + XX2(J,I) = Zero + END DO + END DO +! + END SUBROUTINE diff --git a/src/util_lib/util_matout.f90 b/src/util_lib/util_matout.f90 new file mode 100644 index 0000000..f96f176 --- /dev/null +++ b/src/util_lib/util_matout.f90 @@ -0,0 +1,36 @@ + SUBROUTINE Util_MatOut(XX, N, M) +! + IMPLICIT NONE +! + INTEGER :: N, M + REAL(8) :: XX(N,*) +! + INTEGER, PARAMETER :: NColumn = 10 + INTEGER :: I, J, K, II + INTEGER :: IAmari, IRow, IStart, IEnd +! + IAmari = MOD(M, NColumn) + IRow = M / NColumn + IF (IAmari /= 0) THEN + IRow = IRow + 1 + ELSE + IAmari = NColumn + END IF +! + DO I = 1, IRow + IStart = (I - 1) * NColumn + 1 + IF (I == IRow) THEN + IEnd = (I - 1) * NColumn + IAmari + ELSE + IEnd = I * NColumn + END IF +! WRITE(*, '(4X, 10(5X, I3, 5X))') (II, II = IStart, IEnd) + WRITE(*, '(4X, 10(4X, I3, 5X))') (II, II = IStart, IEnd) + DO J = 1, N +! WRITE(*, '(1X, I3, 10(1X, F12.6))') J, (XX(J,K), K = IStart, IEnd) + WRITE(*, '(1X, I3, 10(1X, F11.5))') J, (XX(J,K), K = IStart, IEnd) + END DO + WRITE(*, *) + END DO +! + END SUBROUTINE diff --git a/src/util_lib/util_tr1to2.f90 b/src/util_lib/util_tr1to2.f90 new file mode 100644 index 0000000..25e9174 --- /dev/null +++ b/src/util_lib/util_tr1to2.f90 @@ -0,0 +1,21 @@ + SUBROUTINE Util_Tr1To2(XX1, XX2, N) +! + IMPLICIT NONE +! + INTEGER :: N + REAL(8) :: XX1(*), XX2(N,*) +! + INTEGER :: I, J, IJ +! + IJ = 0 + DO I = 1, N + DO J = 1, I - 1 + IJ = IJ + 1 + XX2(J,I) = XX1(IJ) + XX2(I,J) = XX2(J,I) + END DO + IJ = IJ + 1 + XX2(I,I) = XX1(IJ) + END DO +! + END SUBROUTINE diff --git a/src/util_lib/util_tr2to1.f90 b/src/util_lib/util_tr2to1.f90 new file mode 100644 index 0000000..878fbe1 --- /dev/null +++ b/src/util_lib/util_tr2to1.f90 @@ -0,0 +1,18 @@ + SUBROUTINE Util_Tr2To1(XX2, XX1, N) +! + IMPLICIT NONE +! + INTEGER :: N + REAL(8) :: XX1(*), XX2(N,*) +! + INTEGER :: I, J, IJ +! + IJ = 0 + DO I = 1, N + DO J = 1, I + IJ = IJ + 1 + XX1(IJ) = XX2(J,I) + END DO + END DO +! + END SUBROUTINE diff --git a/src/util_lib/util_transchar.f90 b/src/util_lib/util_transchar.f90 new file mode 100644 index 0000000..299bc39 --- /dev/null +++ b/src/util_lib/util_transchar.f90 @@ -0,0 +1,18 @@ + SUBROUTINE Util_TransChar(Chara, MLeng) +! + IMPLICIT NONE +! + CHARACTER(LEN=MLeng) :: Chara + INTEGER :: MLeng +! + INTEGER :: ILeng +! +! o Transform lower-case letters to upper-case (capital) ones +! + DO ILeng = 1, MLeng + IF ((Chara(ILeng:ILeng) >= 'a') .AND. (Chara(ILeng:ILeng) <= 'z')) THEN + Chara(ILeng:ILeng) = CHAR(ICHAR(Chara(ILeng:ILeng)) - (ICHAR('a') - ICHAR('A'))) + END IF + END DO +! + END SUBROUTINE diff --git a/tests/c6h6/AICS-common.sh b/tests/c6h6/AICS-common.sh new file mode 100755 index 0000000..73215ab --- /dev/null +++ b/tests/c6h6/AICS-common.sh @@ -0,0 +1,33 @@ +#!/bin/sh +# +#$ -S /bin/sh +#$ -cwd +#$ -pe mpi 2 +#$ -o c6h6_rimp2.out +#$ -e c6h6_rimp2.err + +export RLIMIT_MEMLOCK=65536 +ulimit -l 65536 +. /opt/intel/ics/2011.05.23/ictvars.sh +export I_MPI_HYDRA_BOOTSTRAP=rsh +export I_MPI_HYDRA_BOOTSTRAP_EXEC=/usr/bin/rsh + +nprocs=2 +MOL=c6h6_rimp2 +curdir=`pwd` +bindir=$curdir +wrkdir=/ssd/katouda/ntchem + +export OMP_NUM_THREADS=12 + +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.inp $wrkdir/INPUT +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Geom $wrkdir/$MOL.Geom +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis $wrkdir/$MOL.Basis +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis_RIC $wrkdir/$MOL.Basis_RIC +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.SCF_Info $wrkdir/$MOL.SCF_Info +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.TotEne $wrkdir/$MOL.TotEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.OrbEne $wrkdir/$MOL.OrbEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.MO $wrkdir/$MOL.MO +cd $wrkdir +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 $bindir/rimp2.exe +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 rm $MOL.* INPUT diff --git a/tests/c6h6/INPUT b/tests/c6h6/INPUT new file mode 100644 index 0000000..412c68f --- /dev/null +++ b/tests/c6h6/INPUT @@ -0,0 +1,129 @@ +&prefix + Name='c6h6_rimp2', +/ + +¶llel + NCorePerIO=1, NCorePerMat=1, +/ + +&riint2 + ThrInt=1.d-13, PScreen=F, ThrPre=1.d-10, IntType='MD4', +/ + +&mp2 + MP2BatchLv=0, InCore=T, + NFrzOA=0, NFrzOB=0, NFrZVA=0, NFrzVB=0, IPrint=0, +/ + +&BasInp + Units='Au', GTOType='Spherical', +/ + + Geom +C 0.00000000 2.63616775 0.00000000 +C 0.00000000 -2.63616775 0.00000000 +C 2.28298824 1.31808388 0.00000000 +C 2.28298824 -1.31808388 -0.00000000 +C -2.28298824 -1.31808388 0.00000000 +C -2.28298824 1.31808388 -0.00000000 +H 0.00000000 4.68652045 0.00000000 +H 0.00000000 -4.68652045 0.00000000 +H 4.05864577 2.34326023 0.00000000 +H 4.05864577 -2.34326023 -0.00000000 +H -4.05864577 -2.34326023 0.00000000 +H -4.05864577 2.34326023 -0.00000000 + End + + Basis +C + S 5 + 1238.40169 0.545688321E-02 + 186.290050 0.406384092E-01 + 42.2511763 0.180255939 + 11.6765579 0.463151218 + 3.59305065 0.440871733 + S 1 + 0.402451474 1.00000000 + S 1 + 0.130901827 1.00000000 + P 3 + 9.46809706 0.383878717E-01 + 2.01035451 0.211170251 + 0.547710047 0.513281721 + P 1 + 0.152686138 1.00000000 + D 1 + 0.800000000 1.00000000 + **** +H + S 3 + 13.0107010 0.196821580E-01 + 1.96225720 0.137965240 + 0.444537960 0.478319350 + S 1 + 0.121949620 1.00000000 + P 1 + 0.800000000 1.00000000 + **** + End + + Basis_RIC +C +S 3 + 281.47693316 .48911748 + 59.86260691 1.52506644 + 23.28284492 .53278071 +S 1 + 9.43365439 1.00000000 +S 1 + 3.31157947 1.00000000 +S 1 + 1.07438579 1.00000000 +S 1 + .40591700 1.00000000 +S 1 + .20682782 1.00000000 +P 2 + 24.79432276 1.27505829 + 6.37908678 1.30659648 +P 1 + 2.73619827 1.00000000 +P 1 + 1.13180785 1.00000000 +P 1 + .49171280 1.00000000 +P 1 + .23760591 1.00000000 +D 2 + 9.06768796 .47011119 + 3.41167689 1.34112442 +D 1 + 1.41501615 1.00000000 +D 1 + .58793486 1.00000000 +D 1 + .25753087 1.00000000 +F 3 + 2.38701735 .79093613 + 1.16067992 1.39179984 + .55289817 .10532469 + **** +H +S 2 + 9.33521609 0.64609379 + 1.86110704 1.37005241 +S 1 + 0.59512466 1.00000000 +S 1 + 0.26448099 1.00000000 +P 2 + 2.45249821 0.13284956 + 1.35403830 1.45276215 +P 1 + 0.59522394 1.00000000 +D 2 + 1.58163766 1.49367397 + 0.62743960 -0.01070690 + **** + End + diff --git a/tests/c6h6/Intel_PC.sh b/tests/c6h6/Intel_PC.sh new file mode 100755 index 0000000..47adb99 --- /dev/null +++ b/tests/c6h6/Intel_PC.sh @@ -0,0 +1,25 @@ +#!/bin/bash +#BSUB -J BSUB-C6H6 +#BSUB -o BSUB-C6H6-%J +#BSUB -n 2 +#BSUB -R "span[ptile=2]" +#BSUB -x +# How to submit LSF job: bsub < script.sh +module load intel impi mkl +module list +set -x +date +hostname +NTCHEM_DIR=${HOME}/ntchem/ntchem-rimp2 +MOLECULE=c6h6 +DATA_DIR=${NTCHEM_DIR}/tests/${MOLECULE} +cd ${DATA_DIR}; if [ $? != 0 ] ; then echo '@@@ Directory error @@@'; exit; fi +pwd +NPROCS=1 +export OMP_NUM_THREADS=8 +export I_MPI_DEBUG=1 +time mpirun -np $NPROCS ./rimp2.exe | tee ${MOLECULE}_rimp2.out +ls -go +pwd +python ./check.py + diff --git a/tests/c6h6/Kcomputer.sh b/tests/c6h6/Kcomputer.sh new file mode 100755 index 0000000..47f8d9e --- /dev/null +++ b/tests/c6h6/Kcomputer.sh @@ -0,0 +1,28 @@ +#!/bin/bash -x +# +#PJM -o "c6h6_rimp2.out" +#PJM -e "c6h6_rimp2.err" +#PJM --rsc-list "rscgrp=small" +#PJM --rsc-list "node=2" +#PJM --rsc-list "elapse=0:10:00" +#PJM --mpi "shape=2" +#PJM --mpi "use-rankdir" +#PJM --stg-transfiles all +#PJM --stgin "rank=* ./rimp2.exe %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.inp %r:./INPUT" +#PJM --stgin "rank=* ./c6h6_rimp2.Basis %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.Basis_RIC %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.Geom %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.MO %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.OrbEne %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.SCF_Info %r:./" +#PJM --stgin "rank=* ./c6h6_rimp2.TotEne %r:./" +#PJM -s +# + +. /work/system/Env_base + +export FLIB_FASTOMP=FALSE +export FLIB_CNTL_BARRIER_ERR=FALSE + +mpiexec ./rimp2.exe diff --git a/tests/c6h6/RICC_mpc.sh b/tests/c6h6/RICC_mpc.sh new file mode 100755 index 0000000..df54c03 --- /dev/null +++ b/tests/c6h6/RICC_mpc.sh @@ -0,0 +1,27 @@ +#!/bin/sh + +#----- qsub option -----# +#MJS: -mpc +#MJS: -proc 2 +#MJS: -thread 8 +#MJS: -time 0:10:00 +#MJS: -mem 9600mb +#MJS: -cwd +#MJS: -comp intel +#MJS: -o c6h6_rimp2.out +#MJS: -e c6h6_rimp2.err + +#------- FTL command -------# + +# +# rimp2.exe, INPUT, c6h6_rimp2.Basis, c6h6_rimp2.Basis_RIC, c6h6_rimp2.Geom, +# c6h6_rimp2.MO, c6h6_rimp2.OrbEne, c6h6_rimp2.SCF_Info, c6h6_rimp2.TotEne +# + +#----- Program execution -----# + +export KMP_LIBRARY=turnaround +export KMP_BLOCKTIME=infinite +export KMP_AFFINITY=compact + +mpirun ./rimp2.exe diff --git a/tests/c6h6/Tsubame2-mpi_go_opn.sh b/tests/c6h6/Tsubame2-mpi_go_opn.sh new file mode 100755 index 0000000..63f79df --- /dev/null +++ b/tests/c6h6/Tsubame2-mpi_go_opn.sh @@ -0,0 +1,30 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +MOL=c6h6_rimp2 +curdir=`pwd` + +cd /scr + +if [ ! -d $OMPI_COMM_WORLD_RANK ] ; then + mkdir $OMPI_COMM_WORLD_RANK +fi + +cd $OMPI_COMM_WORLD_RANK + +cp $curdir/rimp2.exe ./rimp2.exe +cp $curdir/$MOL.inp ./INPUT +cp $curdir/$MOL.Geom ./$MOL.Geom +cp $curdir/$MOL.Basis ./$MOL.Basis +cp $curdir/$MOL.Basis_RIC ./$MOL.Basis_RIC +cp $curdir/$MOL.SCF_Info ./$MOL.SCF_Info +cp $curdir/$MOL.TotEne ./$MOL.TotEne +cp $curdir/$MOL.OrbEne ./$MOL.OrbEne +cp $curdir/$MOL.MO ./$MOL.MO + +./rimp2.exe + +cd ../ +rm -rf $OMPI_COMM_WORLD_RANK diff --git a/tests/c6h6/Tsubame2-que.sh b/tests/c6h6/Tsubame2-que.sh new file mode 100755 index 0000000..88c130f --- /dev/null +++ b/tests/c6h6/Tsubame2-que.sh @@ -0,0 +1,8 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +cd ${PBS_O_WORKDIR} + +mpirun -n 2 -hostfile $PBS_NODEFILE ./Tsubame2-mpi_go_opn.sh diff --git a/tests/c6h6/Tsubame2.sh b/tests/c6h6/Tsubame2.sh new file mode 100755 index 0000000..15749c6 --- /dev/null +++ b/tests/c6h6/Tsubame2.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +mol=c6h6_rimp2 +out=$mol.out +err=$mol.err + +t2sub -q S -l select=2:mpiprocs=1:ncpus=12:mem=1gb -l place=scatter -o $out -e $err ./Tsubame2-que.sh diff --git a/tests/c6h6/c6h6_rimp2.Basis b/tests/c6h6/c6h6_rimp2.Basis new file mode 100644 index 0000000..c63fcdc --- /dev/null +++ b/tests/c6h6/c6h6_rimp2.Basis @@ -0,0 +1,184 @@ + SPHERICAL + T + T + 12 +C 0.000000000000 2.636167750000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +C 0.000000000000 -2.636167750000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +C 2.282988240000 1.318083880000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +C 2.282988240000 -1.318083880000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +C -2.282988240000 -1.318083880000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +C -2.282988240000 1.318083880000 0.000000000000 + 6 + S 5 + 1238.401689999999917 0.005456883210000 + 186.290050000000008 0.040638409200000 + 42.251176299999997 0.180255939000000 + 11.676557900000001 0.463151218000000 + 3.593050650000000 0.440871733000000 + S 1 + 0.402451474000000 1.000000000000000 + S 1 + 0.130901827000000 1.000000000000000 + P 3 + 9.468097060000000 0.038387871700000 + 2.010354510000000 0.211170251000000 + 0.547710047000000 0.513281721000000 + P 1 + 0.152686138000000 1.000000000000000 + D 1 + 0.800000000000000 1.000000000000000 +H 0.000000000000 4.686520450000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 +H 0.000000000000 -4.686520450000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 +H 4.058645770000 2.343260230000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 +H 4.058645770000 -2.343260230000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 +H -4.058645770000 -2.343260230000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 +H -4.058645770000 2.343260230000 0.000000000000 + 3 + S 3 + 13.010700999999999 0.019682158000000 + 1.962257200000000 0.137965240000000 + 0.444537960000000 0.478319350000000 + S 1 + 0.121949620000000 1.000000000000000 + P 1 + 0.800000000000000 1.000000000000000 diff --git a/tests/c6h6/c6h6_rimp2.Basis_RIC b/tests/c6h6/c6h6_rimp2.Basis_RIC new file mode 100644 index 0000000..a2e53f4 --- /dev/null +++ b/tests/c6h6/c6h6_rimp2.Basis_RIC @@ -0,0 +1,346 @@ + SPHERICAL + T + T + 12 +C 0.000000000000 2.636167750000 0.000000000000 + 16 + S 3 + 281.476933159999987 0.489117480000000 + 59.862606909999997 1.525066440000000 + 23.282844919999999 0.532780710000000 + S 1 + 9.433654389999999 1.000000000000000 + S 1 + 3.311579470000000 1.000000000000000 + S 1 + 1.074385790000000 1.000000000000000 + S 1 + 0.405917000000000 1.000000000000000 + S 1 + 0.206827820000000 1.000000000000000 + P 2 + 24.794322760000000 1.275058290000000 + 6.379086780000000 1.306596480000000 + P 1 + 2.736198270000000 1.000000000000000 + P 1 + 1.131807850000000 1.000000000000000 + P 1 + 0.491712800000000 1.000000000000000 + P 1 + 0.237605910000000 1.000000000000000 + D 2 + 9.067687960000001 0.470111190000000 + 3.411676890000000 1.341124420000000 + D 1 + 1.415016150000000 1.000000000000000 + D 1 + 0.587934860000000 1.000000000000000 + D 1 + 0.257530870000000 1.000000000000000 + F 3 + 2.387017350000000 0.790936130000000 + 1.160679920000000 1.391799840000000 + 0.552898170000000 0.105324690000000 +C 0.000000000000 -2.636167750000 0.000000000000 + 16 + S 3 + 281.476933159999987 0.489117480000000 + 59.862606909999997 1.525066440000000 + 23.282844919999999 0.532780710000000 + S 1 + 9.433654389999999 1.000000000000000 + S 1 + 3.311579470000000 1.000000000000000 + S 1 + 1.074385790000000 1.000000000000000 + S 1 + 0.405917000000000 1.000000000000000 + S 1 + 0.206827820000000 1.000000000000000 + P 2 + 24.794322760000000 1.275058290000000 + 6.379086780000000 1.306596480000000 + P 1 + 2.736198270000000 1.000000000000000 + P 1 + 1.131807850000000 1.000000000000000 + P 1 + 0.491712800000000 1.000000000000000 + P 1 + 0.237605910000000 1.000000000000000 + D 2 + 9.067687960000001 0.470111190000000 + 3.411676890000000 1.341124420000000 + D 1 + 1.415016150000000 1.000000000000000 + D 1 + 0.587934860000000 1.000000000000000 + D 1 + 0.257530870000000 1.000000000000000 + F 3 + 2.387017350000000 0.790936130000000 + 1.160679920000000 1.391799840000000 + 0.552898170000000 0.105324690000000 +C 2.282988240000 1.318083880000 0.000000000000 + 16 + S 3 + 281.476933159999987 0.489117480000000 + 59.862606909999997 1.525066440000000 + 23.282844919999999 0.532780710000000 + S 1 + 9.433654389999999 1.000000000000000 + S 1 + 3.311579470000000 1.000000000000000 + S 1 + 1.074385790000000 1.000000000000000 + S 1 + 0.405917000000000 1.000000000000000 + S 1 + 0.206827820000000 1.000000000000000 + P 2 + 24.794322760000000 1.275058290000000 + 6.379086780000000 1.306596480000000 + P 1 + 2.736198270000000 1.000000000000000 + P 1 + 1.131807850000000 1.000000000000000 + P 1 + 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@@ -0,0 +1,4 @@ + F 114 114 21 + 21 + F F F ANALY ANALY + F F diff --git a/tests/c6h6/c6h6_rimp2.TotEne b/tests/c6h6/c6h6_rimp2.TotEne new file mode 100644 index 0000000..0860e23 --- /dev/null +++ b/tests/c6h6/c6h6_rimp2.TotEne @@ -0,0 +1 @@ + -230.535782564937 diff --git a/tests/c6h6/c6h6_rimp2.inp b/tests/c6h6/c6h6_rimp2.inp new file mode 100644 index 0000000..412c68f --- /dev/null +++ b/tests/c6h6/c6h6_rimp2.inp @@ -0,0 +1,129 @@ +&prefix + Name='c6h6_rimp2', +/ + +¶llel + NCorePerIO=1, NCorePerMat=1, +/ + +&riint2 + ThrInt=1.d-13, PScreen=F, ThrPre=1.d-10, IntType='MD4', +/ + +&mp2 + MP2BatchLv=0, InCore=T, + NFrzOA=0, NFrzOB=0, NFrZVA=0, NFrzVB=0, IPrint=0, +/ + +&BasInp + Units='Au', GTOType='Spherical', +/ + + Geom +C 0.00000000 2.63616775 0.00000000 +C 0.00000000 -2.63616775 0.00000000 +C 2.28298824 1.31808388 0.00000000 +C 2.28298824 -1.31808388 -0.00000000 +C -2.28298824 -1.31808388 0.00000000 +C -2.28298824 1.31808388 -0.00000000 +H 0.00000000 4.68652045 0.00000000 +H 0.00000000 -4.68652045 0.00000000 +H 4.05864577 2.34326023 0.00000000 +H 4.05864577 -2.34326023 -0.00000000 +H -4.05864577 -2.34326023 0.00000000 +H -4.05864577 2.34326023 -0.00000000 + End + + Basis +C + S 5 + 1238.40169 0.545688321E-02 + 186.290050 0.406384092E-01 + 42.2511763 0.180255939 + 11.6765579 0.463151218 + 3.59305065 0.440871733 + S 1 + 0.402451474 1.00000000 + S 1 + 0.130901827 1.00000000 + P 3 + 9.46809706 0.383878717E-01 + 2.01035451 0.211170251 + 0.547710047 0.513281721 + P 1 + 0.152686138 1.00000000 + D 1 + 0.800000000 1.00000000 + **** +H + S 3 + 13.0107010 0.196821580E-01 + 1.96225720 0.137965240 + 0.444537960 0.478319350 + S 1 + 0.121949620 1.00000000 + P 1 + 0.800000000 1.00000000 + **** + End + + Basis_RIC +C +S 3 + 281.47693316 .48911748 + 59.86260691 1.52506644 + 23.28284492 .53278071 +S 1 + 9.43365439 1.00000000 +S 1 + 3.31157947 1.00000000 +S 1 + 1.07438579 1.00000000 +S 1 + .40591700 1.00000000 +S 1 + .20682782 1.00000000 +P 2 + 24.79432276 1.27505829 + 6.37908678 1.30659648 +P 1 + 2.73619827 1.00000000 +P 1 + 1.13180785 1.00000000 +P 1 + .49171280 1.00000000 +P 1 + .23760591 1.00000000 +D 2 + 9.06768796 .47011119 + 3.41167689 1.34112442 +D 1 + 1.41501615 1.00000000 +D 1 + .58793486 1.00000000 +D 1 + .25753087 1.00000000 +F 3 + 2.38701735 .79093613 + 1.16067992 1.39179984 + .55289817 .10532469 + **** +H +S 2 + 9.33521609 0.64609379 + 1.86110704 1.37005241 +S 1 + 0.59512466 1.00000000 +S 1 + 0.26448099 1.00000000 +P 2 + 2.45249821 0.13284956 + 1.35403830 1.45276215 +P 1 + 0.59522394 1.00000000 +D 2 + 1.58163766 1.49367397 + 0.62743960 -0.01070690 + **** + End + diff --git a/tests/c6h6/c6h6_rimp2.out_ref b/tests/c6h6/c6h6_rimp2.out_ref new file mode 100644 index 0000000..bc6398a --- /dev/null +++ b/tests/c6h6/c6h6_rimp2.out_ref @@ -0,0 +1,88 @@ +MPI has been initialized successfully +The job is running on 2 processes +Number of local I/O groups: 2 +Number of threads : 12 + o MP2Type = RIMP2 + o OrthType = CHOLESKY + o InCore = T + o Name = c6h6_rimp2 + o NBF = 114 + o NMO = 114 + o NOccA = 21 + o NOccB = 21 + o NVirA = 93 + o NVirB = 93 + o NActOA = 21 + o NActOB = 21 + o NActVA = 93 + o NActVB = 93 + o NFrzOA = 0 + o NFrzOB = 0 + o NFrzVA = 0 + o NFrzVB = 0 + o NBF_RI = 372 + ... Enter (RIMP2_Driver ) + MP2BatchLv = 1 + NOccBat = 4 + LenOccBat = 24 + NOccBat_per_proc = 2 + Batch infomation + Alpha MO case + Batch NO., NO. of AOs + 1 24 + 2 23 + 3 23 + 4 23 + ... Enter (RIInt2_Initial ) + o IntType = MD4 + o ThrInt = 1.000000000000000E-013 + o ThrPrim = 9.999999999999999E-021 + o PScreen = F + o ThrPre = 1.000000000000000E-010 + o ThrRI = 1.000000000000000E-006 + ... CPU time (RIInt2_Initial ) : 0.00 + ... WALL time (RIMP2_Initial ) : 0.00 + ... Enter (RIMP2_Tran3c1 ) + ..... CPU time (3c-RIInt ) : 3.23 + ..... CPU time (1/3 tran3c1 ) : 0.22 + ..... CPU time (2/3 tran3c1 ) : 0.17 + ..... CPU time (2/3 tran3c1 comm) : 0.00 + ..... WALL time (3c-RIInt ) : 0.34 + ..... WALL time (1/3 tran3c1 ) : 0.02 + ..... WALL time (2/3 tran3c1 ) : 0.01 + ..... WALL time (2/3 tran3c1 comm) : 0.00 + ... CPU time (RIMP2_Tran3c1 ) : 3.65 + ... WALL time (RIMP2_Tran3c1 ) : 0.38 + ... Enter (RIMP2_Tran3c2 ) + ..... Enter (RIInt2_MDInt2c ) + ..... CPU time (RIInt2_MDInt2c ) : 0.07 + ..... WALL time (RIInt2_MDInt2c ) : 0.01 + ..... Enter (RIInt2_Inv2c ) + ..... CPU time (RIInt2_Inv2c ) : 0.04 + ..... WALL time (RIInt2_Inv2c ) : 0.01 + ..... CPU time (2/3 tran3c2 comm) : 0.02 + ..... CPU time (3/3 tran3c2 tran) : 0.14 + ..... WALL time (2/3 tran3c2 comm) : 0.00 + ..... WALL time (3/3 tran3c2 tran) : 0.01 + ... CPU time (RIMP2_Tran3c2 ) : 0.30 + ... WALL time (RIMP2_Tran3c2 ) : 0.03 + ... Enter (RIMP2_RMP2Energy) + SCF energy = -230.535782564937 + MP1 energy = 0.000000000000000E+000 + MP2 energy (Singlet corr ) = -0.590517246989949 + MP2 energy (Triplet corr ) = -0.206840967358878 + MP2 energy (Total corr ) = -0.797358214348827 + SCS-MP2 energy (Total corr ) = -0.777567685507565 + Total MP2 energy = -231.333140779286 + Total SCS-MP2 energy = -231.313350250445 + ..... CPU time (3/3k 2cints comm) : 0.02 + ..... CPU time (4c Ints ) : 1.98 + ..... CPU time (EMP2 corr. ) : 1.65 + ..... WALL time (3/3k 2cints comm) : 0.00 + ..... WALL time (4c Ints ) : 0.21 + ..... WALL time (EMP2 corr. ) : 0.16 + ... CPU time (RIMP2_RMP2Energy) : 3.71 + ... WALL time (RIMP2_RMP2Energy) : 0.37 + ... CPU time (RIMP2_Driver ) : 7.67 + ... WALL time (RIMP2_Driver ) : 0.78 +MPI has been terminated diff --git a/tests/c6h6/check.py b/tests/c6h6/check.py new file mode 100755 index 0000000..699adfd --- /dev/null +++ b/tests/c6h6/check.py @@ -0,0 +1,31 @@ +#!/usr/bin/python + +import sys +import re + +infile = "c6h6_rimp2.out" +#print infile + +emp2_ref = -231.333140779286 + +threshold = 0.0000001 + +f = open(infile,'r') +lines = f.readlines() +f.close() + +for line in lines: + find = re.search("Total MP2 energy", line) + if find: + s1 = line.replace(' ','') + s2 = s1.replace("TotalMP2energy=",'') + s3 = s2.replace('\n','') + emp2 = float(s3) + +error = abs(emp2 - emp2_ref) +#print emp2, emp2_ref, error + +if (error < threshold): + print "The result is OK" +else: + print "Error! The result is wrong!: error=", error diff --git a/tests/h2o/AICS-common.sh b/tests/h2o/AICS-common.sh new file mode 100755 index 0000000..fece75e --- /dev/null +++ b/tests/h2o/AICS-common.sh @@ -0,0 +1,33 @@ +#!/bin/sh +# +#$ -S /bin/sh +#$ -cwd +#$ -pe mpi 2 +#$ -o h2o_10_rimp2.out +#$ -e h2o_10_rimp2.err + +export RLIMIT_MEMLOCK=65536 +ulimit -l 65536 +. /opt/intel/ics/2011.05.23/ictvars.sh +export I_MPI_HYDRA_BOOTSTRAP=rsh +export I_MPI_HYDRA_BOOTSTRAP_EXEC=/usr/bin/rsh + +nprocs=2 +MOL=h2o_10_rimp2 +curdir=`pwd` +bindir=$curdir +wrkdir=/ssd/katouda/ntchem + +export OMP_NUM_THREADS=12 + +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.inp $wrkdir/INPUT +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Geom $wrkdir/$MOL.Geom +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis $wrkdir/$MOL.Basis +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis_RIC $wrkdir/$MOL.Basis_RIC +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.SCF_Info $wrkdir/$MOL.SCF_Info +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.TotEne $wrkdir/$MOL.TotEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.OrbEne $wrkdir/$MOL.OrbEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.MO $wrkdir/$MOL.MO +cd $wrkdir +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 $bindir/rimp2.exe +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 rm $MOL.* INPUT diff --git a/tests/h2o/INPUT b/tests/h2o/INPUT new file mode 100644 index 0000000..573aa8a --- /dev/null +++ b/tests/h2o/INPUT @@ -0,0 +1,183 @@ +&prefix + Name='h2o_10_rimp2', +/ + +¶llel + NCorePerIO=1, NCorePerMat=1, +/ + +&riint2 + ThrInt=1.d-13, PScreen=F, ThrPre=1.d-10, IntType='MD4', +/ + +&mp2 + MP2BatchLv=0, InCore=T, + NFrzOA=0, NFrzOB=0, NFrZVA=0, NFrzVB=0, IPrint=0, +/ + +&BasInp + GTOType='spherical', Units='ang', NormP=T, NormF=T, +/ + + Geom +O 97.873900000 103.017000000 100.816000000 +H 98.128600000 103.038000000 99.848800000 +H 97.173800000 102.317000000 100.960000000 +O 99.814000000 100.835000000 101.232000000 +H 99.329200000 99.976800000 101.063000000 +H 99.151600000 101.561000000 101.414000000 +O 98.804000000 98.512200000 97.758100000 +H 99.782100000 98.646900000 97.916700000 +H 98.421800000 99.326500000 97.321300000 +O 100.747000000 100.164000000 103.736000000 +H 100.658000000 100.628000000 102.855000000 +H 100.105000000 99.398600000 103.776000000 +O 98.070300000 98.516900000 100.438000000 +H 97.172800000 98.878600000 100.690000000 +H 98.194000000 98.592200000 99.448100000 +O 98.548000000 101.265000000 97.248600000 +H 98.688900000 102.140000000 97.711000000 +H 97.919900000 101.391000000 96.480800000 +O 102.891000000 100.842000000 97.477600000 +H 103.837000000 100.662000000 97.209700000 +H 102.868000000 101.166000000 98.423400000 +O 102.360000000 101.551000000 99.964500000 +H 102.675000000 102.370000000 100.444000000 +H 101.556000000 101.180000000 100.430000000 +O 101.836000000 97.446700000 102.110000000 +H 100.860000000 97.397400000 101.898000000 +H 101.991000000 97.133400000 103.047000000 +O 101.665000000 98.316100000 98.319400000 +H 101.904000000 99.233800000 98.002000000 +H 102.224000000 97.640900000 97.837700000 + End + + Basis +H 0 +S 3 1.00 + 33.8700000 0.0060680 + 5.0950000 0.0453080 + 1.1590000 0.2028220 +S 1 1.00 + 0.3258000 1.0000000 +S 1 1.00 + 0.1027000 1.0000000 +P 1 1.00 + 1.4070000 1.0000000 +P 1 1.00 + 0.3880000 1.0000000 +D 1 1.00 + 1.0570000 1.0000000 +**** +O 0 +S 8 1.00 + 15330.0000000 0.0005080 + 2299.0000000 0.0039290 + 522.4000000 0.0202430 + 147.3000000 0.0791810 + 47.5500000 0.2306870 + 16.7600000 0.4331180 + 6.2070000 0.3502600 + 0.6882000 -0.0081540 +S 8 1.00 + 15330.0000000 -0.0001150 + 2299.0000000 -0.0008950 + 522.4000000 -0.0046360 + 147.3000000 -0.0187240 + 47.5500000 -0.0584630 + 16.7600000 -0.1364630 + 6.2070000 -0.1757400 + 0.6882000 0.6034180 +S 1 1.00 + 1.7520000 1.0000000 +S 1 1.00 + 0.2384000 1.0000000 +P 3 1.00 + 34.4600000 0.0159280 + 7.7490000 0.0997400 + 2.2800000 0.3104920 +P 1 1.00 + 0.7156000 1.0000000 +P 1 1.00 + 0.2140000 1.0000000 +D 1 1.00 + 2.3140000 1.0000000 +D 1 1.00 + 0.6450000 1.0000000 +F 1 1.00 + 1.4280000 1.0000000 +**** + End + + Basis_RIC +H 0 +S 1 1.00 + 8.5128275910 1.0000000 +S 1 1.00 + 1.8730891166 1.0000000 +S 1 1.00 + 0.52618426941 1.0000000 +S 1 1.00 + 0.28973989936 1.0000000 +P 1 1.00 + 2.3725491635 1.0000000 +P 1 1.00 + 1.1804084468 1.0000000 +P 1 1.00 + 0.60382204241 1.0000000 +D 1 1.00 + 1.8096373189 1.0000000 +D 1 1.00 + 1.1439726055 1.0000000 +F 1 1.00 + 1.8063060576 1.0000000 +**** +O 0 +S 1 1.00 + 366.54531503 1.0000000 +S 1 1.00 + 76.693314858 1.0000000 +S 1 1.00 + 24.573835091 1.0000000 +S 1 1.00 + 8.4165585072 1.0000000 +S 1 1.00 + 3.0202080356 1.0000000 +S 1 1.00 + 1.3331563617 1.0000000 +S 1 1.00 + 0.81250658727 1.0000000 +S 1 1.00 + 0.36505253662 1.0000000 +P 1 1.00 + 52.854386423 1.0000000 +P 1 1.00 + 15.021795824 1.0000000 +P 1 1.00 + 3.9137719482 1.0000000 +P 1 1.00 + 2.1678840611 1.0000000 +P 1 1.00 + 0.97419243984 1.0000000 +P 1 1.00 + 0.51845615412 1.0000000 +D 1 1.00 + 15.907733132 1.0000000 +D 1 1.00 + 5.3799329215 1.0000000 +D 1 1.00 + 2.9552623921 1.0000000 +D 1 1.00 + 1.1624458997 1.0000000 +D 1 1.00 + 0.50353399421 1.0000000 +F 1 1.00 + 4.6873846701 1.0000000 +F 1 1.00 + 2.1512789489 1.0000000 +F 1 1.00 + 1.0894068169 1.0000000 +G 1 1.00 + 2.3270964878 1.0000000 +**** + End \ No newline at end of file diff --git a/tests/h2o/Intel_PC.sh b/tests/h2o/Intel_PC.sh new file mode 100755 index 0000000..a2baa4d --- /dev/null +++ b/tests/h2o/Intel_PC.sh @@ -0,0 +1,29 @@ +#!/bin/bash +#BSUB -J BSUB-H2O +#BSUB -o BSUB-H2O-%J +#BSUB -n 2 +#BSUB -R "span[ptile=2]" +#BSUB -x +# How to submit LSF job: bsub < script.sh +module load intel impi mkl +module list +set -x +date +hostname +cat /etc/*-release # /etc/system-release + +NTCHEM_DIR=${HOME}/ntchem/ntchem-rimp2 +MODEL=h2o + +DATA_DIR=${NTCHEM_DIR}/tests/${MODEL} +cd ${DATA_DIR}; if [ $? != 0 ] ; then echo '@@@ Directory error @@@'; exit; fi +eval `grep Name INPUT | tr [,] [\ ]` + +NPROCS=2 +export OMP_NUM_THREADS=8 +export I_MPI_DEBUG=1 +time mpirun -np $NPROCS ./rimp2.exe | tee ${Name}.out +ls -go +pwd +python ./check.py + diff --git a/tests/h2o/Kcomputer.sh b/tests/h2o/Kcomputer.sh new file mode 100755 index 0000000..3d0a825 --- /dev/null +++ b/tests/h2o/Kcomputer.sh @@ -0,0 +1,28 @@ +#!/bin/bash -x +# +#PJM -o "h2o_10_rimp2.out" +#PJM -e "h2o_10_rimp2.err" +#PJM --rsc-list "rscgrp=small" +#PJM --rsc-list "node=2" +#PJM --rsc-list "elapse=0:10:00" +#PJM --mpi "shape=2" +#PJM --mpi "use-rankdir" +#PJM --stg-transfiles all +#PJM --stgin "rank=* ./rimp2.exe %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.inp %r:./INPUT" +#PJM --stgin "rank=* ./h2o_10_rimp2.Basis %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.Basis_RIC %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.Geom %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.MO %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.OrbEne %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.SCF_Info %r:./" +#PJM --stgin "rank=* ./h2o_10_rimp2.TotEne %r:./" +#PJM -s +# + +. /work/system/Env_base + +export FLIB_FASTOMP=FALSE +export FLIB_CNTL_BARRIER_ERR=FALSE + +mpiexec ./rimp2.exe diff --git a/tests/h2o/RICC_mpc.sh b/tests/h2o/RICC_mpc.sh new file mode 100755 index 0000000..ff81fac --- /dev/null +++ b/tests/h2o/RICC_mpc.sh @@ -0,0 +1,27 @@ +#!/bin/sh + +#----- qsub option -----# +#MJS: -mpc +#MJS: -proc 2 +#MJS: -thread 8 +#MJS: -time 0:15:00 +#MJS: -mem 9600mb +#MJS: -cwd +#MJS: -comp intel +#MJS: -o h2o_10_rimp2.out +#MJS: -e h2o_10_rimp2.err + +#------- FTL command -------# + +# +# rimp2.exe, INPUT, h2o_10_rimp2.Basis, h2o_10_rimp2.Basis_RIC, h2o_10_rimp2.Geom, +# h2o_10_rimp2.MO, h2o_10_rimp2.OrbEne, h2o_10_rimp2.SCF_Info, h2o_10_rimp2.TotEne +# + +#----- Program execution -----# + +export KMP_LIBRARY=turnaround +export KMP_BLOCKTIME=infinite +export KMP_AFFINITY=compact + +mpirun ./rimp2.exe diff --git a/tests/h2o/Tsubame2-mpi_go_opn.sh b/tests/h2o/Tsubame2-mpi_go_opn.sh new file mode 100755 index 0000000..90a3469 --- /dev/null +++ b/tests/h2o/Tsubame2-mpi_go_opn.sh @@ -0,0 +1,30 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +MOL=h2o_10_rimp2 +curdir=`pwd` + +cd /scr + +if [ ! -d $OMPI_COMM_WORLD_RANK ] ; then + mkdir $OMPI_COMM_WORLD_RANK +fi + +cd $OMPI_COMM_WORLD_RANK + +cp $curdir/rimp2.exe ./rimp2.exe +cp $curdir/$MOL.inp ./INPUT +cp $curdir/$MOL.Geom ./$MOL.Geom +cp $curdir/$MOL.Basis ./$MOL.Basis +cp $curdir/$MOL.Basis_RIC ./$MOL.Basis_RIC +cp $curdir/$MOL.SCF_Info ./$MOL.SCF_Info +cp $curdir/$MOL.TotEne ./$MOL.TotEne +cp $curdir/$MOL.OrbEne ./$MOL.OrbEne +cp $curdir/$MOL.MO ./$MOL.MO + +./rimp2.exe + +cd ../ +rm -rf $OMPI_COMM_WORLD_RANK diff --git a/tests/h2o/Tsubame2-que.sh b/tests/h2o/Tsubame2-que.sh new file mode 100755 index 0000000..88c130f --- /dev/null +++ b/tests/h2o/Tsubame2-que.sh @@ -0,0 +1,8 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +cd ${PBS_O_WORKDIR} + +mpirun -n 2 -hostfile $PBS_NODEFILE ./Tsubame2-mpi_go_opn.sh diff --git a/tests/h2o/Tsubame2.sh b/tests/h2o/Tsubame2.sh new file mode 100755 index 0000000..b9e181d --- /dev/null +++ b/tests/h2o/Tsubame2.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +mol=h2o_10_rimp2 +out=$mol.out +err=$mol.err + +t2sub -q S -l select=2:mpiprocs=1:ncpus=12:mem=1gb -l place=scatter -o $out -e $err ./Tsubame2-que.sh diff --git a/tests/h2o/check.py b/tests/h2o/check.py new file mode 100755 index 0000000..cc5b623 --- /dev/null +++ b/tests/h2o/check.py @@ -0,0 +1,31 @@ +#!/usr/bin/python + +import sys +import re + +infile = "h2o_10_rimp2.out" +#print infile + +emp2_ref =-763.3762936549771 + +threshold = 0.0000001 + +f = open(infile,'r') +lines = f.readlines() +f.close() + +for line in lines: + find = re.search("Total MP2 energy", line) + if find: + s1 = line.replace(' ','') + s2 = s1.replace("TotalMP2energy=",'') + s3 = s2.replace('\n','') + emp2 = float(s3) + +error = abs(emp2 - emp2_ref) +#print emp2, emp2_ref, error + +if (error < threshold): + print "The result is OK" +else: + print "Error! The result is wrong!: error=", error diff --git a/tests/h2o/h2o_10_rimp2.Basis b/tests/h2o/h2o_10_rimp2.Basis new file mode 100644 index 0000000..6bc8629 --- /dev/null +++ b/tests/h2o/h2o_10_rimp2.Basis @@ -0,0 +1,704 @@ + SPHERICAL + T + T + 30 +O 184.954866658795 194.673917138166 190.514629917405 + 10 + S 8 + 15330.000000000000000 0.000508000000000 + 2299.000000000000000 0.003929000000000 + 522.399999999999977 0.020243000000000 + 147.300000000000011 0.079181000000000 + 47.549999999999997 0.230687000000000 + 16.760000000000002 0.433118000000000 + 6.207000000000000 0.350260000000000 + 0.688200000000000 -0.008154000000000 + S 8 + 15330.000000000000000 -0.000115000000000 + 2299.000000000000000 -0.000895000000000 + 522.399999999999977 -0.004636000000000 + 147.300000000000011 -0.018724000000000 + 47.549999999999997 -0.058463000000000 + 16.760000000000002 -0.136463000000000 + 6.207000000000000 -0.175740000000000 + 0.688200000000000 0.603418000000000 + S 1 + 1.752000000000000 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/dev/null +++ b/tests/h2o/h2o_10_rimp2.SCF_Info @@ -0,0 +1,4 @@ + F 580 580 50 + 50 + F F F ANALY ANALY + F F diff --git a/tests/h2o/h2o_10_rimp2.TotEne b/tests/h2o/h2o_10_rimp2.TotEne new file mode 100644 index 0000000..d4bea27 --- /dev/null +++ b/tests/h2o/h2o_10_rimp2.TotEne @@ -0,0 +1 @@ + -760.560199064336 diff --git a/tests/h2o/h2o_10_rimp2.inp b/tests/h2o/h2o_10_rimp2.inp new file mode 100644 index 0000000..573aa8a --- /dev/null +++ b/tests/h2o/h2o_10_rimp2.inp @@ -0,0 +1,183 @@ +&prefix + Name='h2o_10_rimp2', +/ + +¶llel + NCorePerIO=1, NCorePerMat=1, +/ + +&riint2 + ThrInt=1.d-13, PScreen=F, ThrPre=1.d-10, IntType='MD4', +/ + +&mp2 + MP2BatchLv=0, InCore=T, + NFrzOA=0, NFrzOB=0, NFrZVA=0, NFrzVB=0, IPrint=0, +/ + +&BasInp + GTOType='spherical', Units='ang', NormP=T, NormF=T, +/ + + Geom +O 97.873900000 103.017000000 100.816000000 +H 98.128600000 103.038000000 99.848800000 +H 97.173800000 102.317000000 100.960000000 +O 99.814000000 100.835000000 101.232000000 +H 99.329200000 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101.665000000 98.316100000 98.319400000 +H 101.904000000 99.233800000 98.002000000 +H 102.224000000 97.640900000 97.837700000 + End + + Basis +H 0 +S 3 1.00 + 33.8700000 0.0060680 + 5.0950000 0.0453080 + 1.1590000 0.2028220 +S 1 1.00 + 0.3258000 1.0000000 +S 1 1.00 + 0.1027000 1.0000000 +P 1 1.00 + 1.4070000 1.0000000 +P 1 1.00 + 0.3880000 1.0000000 +D 1 1.00 + 1.0570000 1.0000000 +**** +O 0 +S 8 1.00 + 15330.0000000 0.0005080 + 2299.0000000 0.0039290 + 522.4000000 0.0202430 + 147.3000000 0.0791810 + 47.5500000 0.2306870 + 16.7600000 0.4331180 + 6.2070000 0.3502600 + 0.6882000 -0.0081540 +S 8 1.00 + 15330.0000000 -0.0001150 + 2299.0000000 -0.0008950 + 522.4000000 -0.0046360 + 147.3000000 -0.0187240 + 47.5500000 -0.0584630 + 16.7600000 -0.1364630 + 6.2070000 -0.1757400 + 0.6882000 0.6034180 +S 1 1.00 + 1.7520000 1.0000000 +S 1 1.00 + 0.2384000 1.0000000 +P 3 1.00 + 34.4600000 0.0159280 + 7.7490000 0.0997400 + 2.2800000 0.3104920 +P 1 1.00 + 0.7156000 1.0000000 +P 1 1.00 + 0.2140000 1.0000000 +D 1 1.00 + 2.3140000 1.0000000 +D 1 1.00 + 0.6450000 1.0000000 +F 1 1.00 + 1.4280000 1.0000000 +**** + End + + Basis_RIC +H 0 +S 1 1.00 + 8.5128275910 1.0000000 +S 1 1.00 + 1.8730891166 1.0000000 +S 1 1.00 + 0.52618426941 1.0000000 +S 1 1.00 + 0.28973989936 1.0000000 +P 1 1.00 + 2.3725491635 1.0000000 +P 1 1.00 + 1.1804084468 1.0000000 +P 1 1.00 + 0.60382204241 1.0000000 +D 1 1.00 + 1.8096373189 1.0000000 +D 1 1.00 + 1.1439726055 1.0000000 +F 1 1.00 + 1.8063060576 1.0000000 +**** +O 0 +S 1 1.00 + 366.54531503 1.0000000 +S 1 1.00 + 76.693314858 1.0000000 +S 1 1.00 + 24.573835091 1.0000000 +S 1 1.00 + 8.4165585072 1.0000000 +S 1 1.00 + 3.0202080356 1.0000000 +S 1 1.00 + 1.3331563617 1.0000000 +S 1 1.00 + 0.81250658727 1.0000000 +S 1 1.00 + 0.36505253662 1.0000000 +P 1 1.00 + 52.854386423 1.0000000 +P 1 1.00 + 15.021795824 1.0000000 +P 1 1.00 + 3.9137719482 1.0000000 +P 1 1.00 + 2.1678840611 1.0000000 +P 1 1.00 + 0.97419243984 1.0000000 +P 1 1.00 + 0.51845615412 1.0000000 +D 1 1.00 + 15.907733132 1.0000000 +D 1 1.00 + 5.3799329215 1.0000000 +D 1 1.00 + 2.9552623921 1.0000000 +D 1 1.00 + 1.1624458997 1.0000000 +D 1 1.00 + 0.50353399421 1.0000000 +F 1 1.00 + 4.6873846701 1.0000000 +F 1 1.00 + 2.1512789489 1.0000000 +F 1 1.00 + 1.0894068169 1.0000000 +G 1 1.00 + 2.3270964878 1.0000000 +**** + End \ No newline at end of file diff --git a/tests/h2o/h2o_10_rimp2.out_ref b/tests/h2o/h2o_10_rimp2.out_ref new file mode 100644 index 0000000..22e1634 --- /dev/null +++ b/tests/h2o/h2o_10_rimp2.out_ref @@ -0,0 +1,113 @@ +MPI has been initialized successfully +The job is running on 2 processes +Number of local I/O groups: 2 +Number of local matrix groups: 2 +Number of local MO groups: 2 +Number of threads : 8 + o MP2Type = RIMP2 + o OrthType = CHOLESKY + o InCore = T + o Name = h2o_10_rimp2 + o NBF = 580 + o NMO = 580 + o NOccA = 50 + o NOccB = 50 + o NVirA = 530 + o NVirB = 530 + o NActOA = 50 + o NActOB = 50 + o NActVA = 530 + o NActVB = 530 + o NFrzOA = 0 + o NFrzOB = 0 + o NFrzVA = 0 + o NFrzVB = 0 + o NBF_RI = 1410 + ... Enter (RIMP2_Driver ) + MP2BatchLv = 1 + NOccBat = 4 + LenOccBat = 133 + NOccBat_per_proc = 2 + Batch infomation + Alpha MO case + Batch NO., NO. of AOs + 1 133 + 2 132 + 3 133 + 4 132 + ... Enter (RIInt2_Initial ) + o IntType = MD4 + o ThrInt = 1.000000000000000E-013 + o ThrPrim = 9.999999999999999E-021 + o PScreen = F + o ThrPre = 1.000000000000000E-010 + o ThrRI = 1.000000000000000E-006 + ... CPU time (RIInt2_Initial ) : 0.00 + ... WALL time (RIMP2_Initial ) : 0.00 + ... Enter (RIMP2_Tran3c1 ) + ..... CPU time (3c-RIInt ) : 98.59 + ..... CPU time (3c-RIInt comm ) : 2.55 + ..... CPU time (1/3 tran3c1 ) : 2.23 + ..... CPU time (2/3 tran3c1 ) : 2.20 + ..... CPU time (2/3 tran3c1 comm) : 0.15 + ..... WALL time (3c-RIInt ) : 12.36 + ..... WALL time (3c-RIInt comm ) : 0.33 + ..... WALL time (1/3 tran3c1 ) : 0.27 + ..... WALL time (2/3 tran3c1 ) : 0.28 + ..... WALL time (2/3 tran3c1 comm) : 0.02 + ... CPU time (RIMP2_Tran3c1 ) : 109.59 + ... WALL time (RIMP2_Tran3c1 ) : 13.90 + ... Enter (RIMP2_Tran3c2 ) + ..... Enter (RIInt2_MDInt2c ) + ..... CPU time (RIInt2c calc ) : 0.67 + ..... CPU time (RIInt2c comm ) : 0.15 + ..... WALL time (RIInt2c calc ) : 0.67 + ..... WALL time (RIInt2c comm ) : 0.15 + ..... CPU time (RIInt2_MDInt2c ) : 0.85 + ..... WALL time (RIInt2_MDInt2c ) : 0.11 + ..... Enter (RIInt2_Inv2c ) + ..... CPU time (RIInt2_Inv2c ) : 0.37 + ..... WALL time (RIInt2_Inv2c ) : 0.05 + ..... CPU time (2/3 tran3c2 comm) : 0.61 + ..... CPU time (3/3 tran3c2 tran) : 4.51 + ..... WALL time (2/3 tran3c2 comm) : 0.08 + ..... WALL time (3/3 tran3c2 tran) : 0.56 + ... CPU time (RIMP2_Tran3c2 ) : 8.73 + ... WALL time (RIMP2_Tran3c2 ) : 1.09 + ... Enter (RIMP2_RMP2Energy) + NBF_RI: 1410 + NActO(1): 50 + LenOccBat: 133 + maxMem: 1000000000.00000 + maxMN: 9858 + nBlk: 133 +# M,N,K: 50 50 1410 + 0: 1- 133(133), 1- 133(133) + 0: 266- 398(133), 1- 133(133) + 0: 134- 265(132), 1- 133(133) + 0: 134- 265(132), 134- 265(132) + 0: 399- 530(132), 134- 265(132) + count_dgemm: 5 + SCF energy = -760.560199064336 + MP1 energy = 0.000000000000000E+000 + MP2 energy (Singlet corr ) = -2.12456586866459 + MP2 energy (Triplet corr ) = -0.691528721976574 + MP2 energy (Total corr ) = -2.81609459064116 + SCS-MP2 energy (Total corr ) = -2.77998861638969 + Total MP2 energy = -763.376293654977 + Total SCS-MP2 energy = -763.340187680726 + ..... CPU time (3/3k 2cints comm) : 0.81 + ..... CPU time (4c Ints ) : 37.37 + ..... CPU time (4c Ints comm ) : 4.61 + ..... CPU time (EMP2 corr. ) : 2.52 + ..... CPU time (EMP2 corr. comm ) : 0.06 + ..... WALL time (3/3k 2cints comm) : 0.10 + ..... WALL time (4c Ints ) : 5.20 + ..... WALL time (4c Ints comm ) : 0.58 + ..... WALL time (EMP2 corr. ) : 0.32 + ..... WALL time (EMP2 corr. comm ) : 0.01 + ... CPU time (RIMP2_RMP2Energy) : 45.67 + ... WALL time (RIMP2_RMP2Energy) : 6.25 + ... CPU time (RIMP2_Driver ) : 163.99 + ... WALL time (RIMP2_Driver ) : 21.24 +MPI has been terminated diff --git a/tests/note b/tests/note new file mode 100644 index 0000000..3604152 --- /dev/null +++ b/tests/note @@ -0,0 +1,20 @@ +List of test jobs + +Directry: Job type +c6h6: benzene RI-MP2/SVP +h2o: H2O 10mer RI-MP2/cc-pVTZ +taxol: taxol RI-MP2/cc-pVDZ +c60atc60h28: buckycatcher C60@C60H28 RI-MP2/cc-pVTZ +c24h12_cc-pvtz: nanographene C24H12 RI-MP2/cc-pVTZ +c24h12x2_cc-pvtz: nanographene dimer (C24H12)2 RI-MP2/cc-pVTZ +c54h18_cc-pvdz: nanographene C54H18 RI-MP2/cc-pVDZ +c54h18x2_cc-pvdz: nanographene dimer (C54H18)2 RI-MP2/cc-pVDZ +c54h18_cc-pvtz: nanographene C54H18 RI-MP2/cc-pVTZ +c54h18x2_cc-pvtz: nanographene dimer (C54H18)2 RI-MP2/cc-pVTZ + +SVP basis set: A. Schaefer, H. Horn, R. Ahlrichs; J. Chem. Phys. 97, 2571 (1992). +SVP auxiliary basis set: F. Weigend, M. Haeser, H. Patzelt, R. Ahlrichs; Chem. Phys. Lett. 294, 143 (1998). +cc-pVDZ basis set: T. H. Dunning, Jr; J. Chem. Phys. 90, 1007 (1989). +cc-pVDZ auxiliary basis set: F. Weigend, A. Kohn, C. Hattig; J. Chem. Phys. 116, 3175 (2002). +cc-pVTZ basis set: T. H. Dunning, Jr; J. Chem. Phys. 90, 1007 (1989). +cc-pVTZ auxiliary basis set: F. Weigend, A. Kohn, C. Hattig; J. Chem. Phys. 116, 3175 (2002). \ No newline at end of file diff --git a/tests/taxol/AICS-common.sh b/tests/taxol/AICS-common.sh new file mode 100755 index 0000000..179a457 --- /dev/null +++ b/tests/taxol/AICS-common.sh @@ -0,0 +1,33 @@ +#!/bin/sh +# +#$ -S /bin/sh +#$ -cwd +#$ -pe mpi 8 +#$ -o taxol_rimp2_cc-pvdz.out +#$ -e taxol_rimp2_cc-pvdz.err + +export RLIMIT_MEMLOCK=65536 +ulimit -l 65536 +. /opt/intel/ics/2011.05.23/ictvars.sh +export I_MPI_HYDRA_BOOTSTRAP=rsh +export I_MPI_HYDRA_BOOTSTRAP_EXEC=/usr/bin/rsh + +nprocs=8 +MOL=taxol_rimp2_cc-pvdz +curdir=`pwd` +bindir=$curdir +wrkdir=/ssd/katouda/ntchem + +export OMP_NUM_THREADS=12 + +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.inp $wrkdir/INPUT +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Geom $wrkdir/$MOL.Geom +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis $wrkdir/$MOL.Basis +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.Basis_RIC $wrkdir/$MOL.Basis_RIC +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.SCF_Info $wrkdir/$MOL.SCF_Info +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.TotEne $wrkdir/$MOL.TotEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.OrbEne $wrkdir/$MOL.OrbEne +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 cp $curdir/$MOL.MO $wrkdir/$MOL.MO +cd $wrkdir +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 $bindir/rimp2.exe +mpiexec.hydra -hostfile $TMPDIR/machines -n $nprocs -perhost 1 rm $MOL.* INPUT diff --git a/tests/taxol/INPUT b/tests/taxol/INPUT new file mode 100644 index 0000000..84c5fe2 --- /dev/null +++ b/tests/taxol/INPUT @@ -0,0 +1,370 @@ +&prefix + Name='taxol_rimp2_cc-pvdz', +/ + +¶llel + NCorePerIO=1, NCorePerMat=1, +/ + +&riint2 + ThrInt=1.d-13, PScreen=F, ThrPre=1.d-10, IntType='MD4', +/ + +&mp2 + MP2Type='RIMP2', InCore=T, MP2BatchLv=0, + NFrzOA=0, NFrzOB=0, NFrZVA=0, NFrzVB=0, IPrint=0, +/ + +&BasInp + GTOType='spherical', Units='ang', NormP=T, NormF=T, +/ + + Geom +C 1.7975452446 -.3732402239 -2.0473634497 +C 2.8323530408 .0940650788 -1.0010911894 +C 2.7105888387 1.6007479970 -.5246021009 +C 2.8125439942 2.6141786345 -1.7264967816 +C 2.6141479189 1.8094528566 -3.0195498544 +C 1.4009406024 .8534075954 -2.7969958198 +C 1.9479977484 3.8754918654 -1.5749502914 +C 3.9109528912 1.8329456717 .4056544979 +C 2.7482554349 5.2155836119 -1.4279396980 +O 1.1298391023 4.0703213480 -2.7375867493 +O 1.7579418677 6.2061916655 -1.6999314129 +C 3.2958534390 5.3791724489 .0237271789 +C 4.3390832206 4.3046259253 .1664667587 +C 5.3753860882 4.3102699490 -.7143813045 +O 4.6994076835 .9046051133 .6408634865 +C 4.2576714471 3.1604079316 1.1296416934 +C 3.8710921968 5.3546998753 -2.4648075991 +C 5.2974991963 5.2133162318 -1.9141520672 +O 3.9406871444 1.3000844637 -3.2332422111 +C 4.2593469946 .2629738910 -4.0673451042 +O 3.3915976973 -.3517069040 -4.6805498390 +C 5.7350773734 .0274614614 -4.0808796434 +C 1.9474394318 2.0488048513 -4.4200523487 +O 1.0732696015 .8922002789 -4.2097626755 +O 2.6635248304 -.7847539426 .0981159514 +O 3.3214371157 3.3939561319 2.1751158750 +C 3.5883373026 2.9087671344 3.4438139986 +O 2.7134447834 3.2613045922 4.2340681585 +C 4.7809882211 2.0732340831 3.7406025527 +C 6.5545532376 3.4259195592 -.5839602382 +O 6.0420930391 4.6297249933 -3.0064758608 +C 7.2222387058 5.2032139518 -3.3898831501 +O 7.6218448560 6.2180390945 -2.8238237798 +C 7.8418223476 4.4767819304 -4.5684218549 +C 9.3884382167 4.3982690623 -4.3964282442 +C 10.0210574459 4.1806428427 -5.7516058103 +C 10.9938770517 5.0796063772 -6.2015313636 +C 11.5965113193 4.8903408049 -7.4449199445 +C 11.2368122381 3.8021873567 -8.2396521797 +C 10.2719363830 2.9006685260 -7.7895974937 +C 9.6662925309 3.0875249789 -6.5480851225 +O 7.3164861205 3.1726360719 -4.7203101874 +N 9.7757485745 3.4134737417 -3.4172042690 +C 10.8384369484 3.6210529271 -2.5510137385 +O 11.3815766537 4.7385163450 -2.4494533408 +C 11.2512727333 2.4691758582 -1.6986133834 +C 11.3310921808 1.1675241986 -2.2027589381 +C 11.7421745295 .1261758393 -1.3709669630 +C 12.0719060928 .3803793810 -.0395683855 +C 12.0008056792 1.6806016980 .4611272914 +C 11.5960054883 2.7267903212 -.3661301752 +C -.2375752767 4.0094029447 -2.5944086783 +O -.6993811121 3.5607483519 -1.5420037001 +C -.9748053504 4.4606333527 -3.7834683289 +C -.3377699565 5.1634970242 -4.8129301145 +C -1.0722605975 5.5822587373 -5.9210712255 +C -2.4363987596 5.3005475334 -6.0042781447 +C -3.0717385296 4.6015523957 -4.9772089107 +C -2.3460709932 4.1808136928 -3.8644614828 +C 3.9625695466 6.7579863800 .1924088294 +C 2.1547470723 5.3619525801 1.0309751094 +H 3.8911276195 2.9499855399 -1.7621838736 +H 3.8681043582 -.0279593287 -1.4297279840 +H .9209891501 -.8451680460 -1.5343033514 +H 2.2638497854 -1.1412254417 -2.7154742329 +H .5669158908 1.3901217160 -2.2618095431 +H 1.2798548944 3.7992912292 -.6717300316 +H 2.1080077987 7.0552763976 -1.4030312590 +H 5.2924685698 3.0171301052 1.5744728498 +H 3.7871621449 6.3599447371 -2.9572285002 +H 3.7118998595 4.5879062440 -3.2706942543 +H 5.7386992754 6.2188916461 -1.6564187004 +H 6.0418072524 -.4214019979 -3.1044630956 +H 6.2827100307 .9922169057 -4.2208598574 +H 5.9846697587 -.6751538107 -4.9119404965 +H 2.6170076293 1.8577168605 -5.2851409319 +H 1.3458334993 2.9723923105 -4.5484671789 +H 3.5033973304 -.8305779893 .5720998815 +H 5.7002977376 2.7096801497 3.7465334814 +H 4.8987187889 1.2622762967 2.9781804609 +H 4.6604602084 1.6102564606 4.7516546831 +H 7.0340875281 3.5644857410 .4187709503 +H 7.3235605536 3.6474338919 -1.3649650123 +H 6.2536458071 2.3509104191 -.6848284722 +H 7.6169535296 5.0924012859 -5.4875570272 +H 9.7132708135 5.4158991618 -4.0023574985 +H 11.2912504227 5.9318467756 -5.5702060741 +H 12.3603516138 5.6001240465 -7.7954659760 +H 11.7143999372 3.6539228056 -9.2193479797 +H 9.9878708812 2.0408928934 -8.4138626520 +H 8.8973514048 2.3823458497 -6.1937391421 +H 6.3513351298 3.2451212140 -4.7269731699 +H 9.4447449069 2.4890682758 -3.5694532657 +H 11.0927238399 .9558442334 -3.2559528325 +H 11.8094284809 -.8971625123 -1.7688500918 +H 12.3935175989 -.4442514657 .6139943138 +H 12.2700930419 1.8838261041 1.5081945242 +H 11.5555263336 3.7610285177 .0118038276 +H .7383936577 5.3857002728 -4.7344509871 +H -.5738955831 6.1356388491 -6.7304287073 +H -3.0126693175 5.6307000618 -6.8817624749 +H -4.1473083487 4.3803951207 -5.0436818617 +H -2.8365115276 3.6307727630 -3.0449272234 +H 4.9093761918 6.6620787036 .7750606197 +H 3.2878641957 7.4579864002 .7447501494 +H 4.1962208191 7.2336067892 -.7897819490 +H 1.6532352115 4.3710483594 1.1106484662 +H 1.3851296434 6.1140306448 .7248357329 +H 2.5398011940 5.6246774174 2.0470515526 +C 1.4408601213 1.7034945832 .3081103700 +H .5498122260 1.9154917038 -.3329732699 +H 1.5221910067 2.4983147428 1.0882097263 +H 1.2536225619 .7358404652 .8408045517 + End + + Basis +H 0 +S 3 1.00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 1.00 + 0.1220000 1.0000000 +P 1 1.00 + 0.7270000 1.0000000 +**** +C 0 +S 8 1.00 + 6665.0000000 0.0006920 + 1000.0000000 0.0053290 + 228.0000000 0.0270770 + 64.7100000 0.1017180 + 21.0600000 0.2747400 + 7.4950000 0.4485640 + 2.7970000 0.2850740 + 0.5215000 0.0152040 +S 8 1.00 + 6665.0000000 -0.0001460 + 1000.0000000 -0.0011540 + 228.0000000 -0.0057250 + 64.7100000 -0.0233120 + 21.0600000 -0.0639550 + 7.4950000 -0.1499810 + 2.7970000 -0.1272620 + 0.5215000 0.5445290 +S 1 1.00 + 0.1596000 1.0000000 +P 3 1.00 + 9.4390000 0.0381090 + 2.0020000 0.2094800 + 0.5456000 0.5085570 +P 1 1.00 + 0.1517000 1.0000000 +D 1 1.00 + 0.5500000 1.0000000 +**** +N 0 +S 8 1.00 + 9046.0000000 0.0007000 + 1357.0000000 0.0053890 + 309.3000000 0.0274060 + 87.7300000 0.1032070 + 28.5600000 0.2787230 + 10.2100000 0.4485400 + 3.8380000 0.2782380 + 0.7466000 0.0154400 +S 8 1.00 + 9046.0000000 -0.0001530 + 1357.0000000 -0.0012080 + 309.3000000 -0.0059920 + 87.7300000 -0.0245440 + 28.5600000 -0.0674590 + 10.2100000 -0.1580780 + 3.8380000 -0.1218310 + 0.7466000 0.5490030 +S 1 1.00 + 0.2248000 1.0000000 +P 3 1.00 + 13.5500000 0.0399190 + 2.9170000 0.2171690 + 0.7973000 0.5103190 +P 1 1.00 + 0.2185000 1.0000000 +D 1 1.00 + 0.8170000 1.0000000 +**** +O 0 +S 8 1.00 + 11720.0000000 0.0007100 + 1759.0000000 0.0054700 + 400.8000000 0.0278370 + 113.7000000 0.1048000 + 37.0300000 0.2830620 + 13.2700000 0.4487190 + 5.0250000 0.2709520 + 1.0130000 0.0154580 +S 8 1.00 + 11720.0000000 -0.0001600 + 1759.0000000 -0.0012630 + 400.8000000 -0.0062670 + 113.7000000 -0.0257160 + 37.0300000 -0.0709240 + 13.2700000 -0.1654110 + 5.0250000 -0.1169550 + 1.0130000 0.5573680 +S 1 1.00 + 0.3023000 1.0000000 +P 3 1.00 + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +P 1 1.00 + 0.2753000 1.0000000 +D 1 1.00 + 1.1850000 1.0000000 +**** + End + + Basis_RIC +H 0 +S 1 1.00 + 5.1158895200 1.0000000 +S 1 1.00 + 1.1429652800 1.0000000 +S 1 1.00 + 0.29166153000 1.0000000 +P 1 1.00 + 1.9149640300 1.0000000 +P 1 1.00 + 0.98640124000 1.0000000 +D 1 1.00 + 1.1720834700 1.0000000 +**** +C 0 +S 1 1.00 + 62.745300000 1.0000000 +S 1 1.00 + 13.804500000 1.0000000 +S 1 1.00 + 4.7727700000 1.0000000 +S 1 1.00 + 1.5133300000 1.0000000 +S 1 1.00 + 0.78269700000 1.0000000 +S 1 1.00 + 0.40907200000 1.0000000 +S 1 1.00 + 0.20679600000 1.0000000 +P 1 1.00 + 20.885100000 1.0000000 +P 1 1.00 + 6.0052300000 1.0000000 +P 1 1.00 + 1.7206000000 1.0000000 +P 1 1.00 + 0.75446500000 1.0000000 +P 1 1.00 + 0.32166700000 1.0000000 +D 1 1.00 + 10.171500000 1.0000000 +D 1 1.00 + 2.6784400000 1.0000000 +D 1 1.00 + 0.92251500000 1.0000000 +D 1 1.00 + 0.34084200000 1.0000000 +F 1 1.00 + 2.7429300000 1.0000000 +F 1 1.00 + 0.89575600000 1.0000000 +**** +N 0 +S 1 1.00 + 87.686400000 1.0000000 +S 1 1.00 + 20.467900000 1.0000000 +S 1 1.00 + 7.6243600000 1.0000000 +S 1 1.00 + 2.3442600000 1.0000000 +S 1 1.00 + 1.1232400000 1.0000000 +S 1 1.00 + 0.72353900000 1.0000000 +S 1 1.00 + 0.32726100000 1.0000000 +P 1 1.00 + 29.237300000 1.0000000 +P 1 1.00 + 8.5529900000 1.0000000 +P 1 1.00 + 2.5336400000 1.0000000 +P 1 1.00 + 1.0946100000 1.0000000 +P 1 1.00 + 0.46110400000 1.0000000 +D 1 1.00 + 12.327800000 1.0000000 +D 1 1.00 + 3.4281600000 1.0000000 +D 1 1.00 + 1.2853700000 1.0000000 +D 1 1.00 + 0.47785000000 1.0000000 +F 1 1.00 + 3.4011800000 1.0000000 +F 1 1.00 + 1.3347300000 1.0000000 +**** +O 0 +S 1 1.00 + 109.46100000 1.0000000 +S 1 1.00 + 25.578000000 1.0000000 +S 1 1.00 + 9.5514800000 1.0000000 +S 1 1.00 + 2.9396000000 1.0000000 +S 1 1.00 + 1.3963800000 1.0000000 +S 1 1.00 + 0.90506100000 1.0000000 +S 1 1.00 + 0.42137600000 1.0000000 +P 1 1.00 + 36.129200000 1.0000000 +P 1 1.00 + 10.881700000 1.0000000 +P 1 1.00 + 3.2059400000 1.0000000 +P 1 1.00 + 1.4038700000 1.0000000 +P 1 1.00 + 0.61276300000 1.0000000 +D 1 1.00 + 15.251100000 1.0000000 +D 1 1.00 + 4.5208700000 1.0000000 +D 1 1.00 + 1.8122100000 1.0000000 +D 1 1.00 + 0.59220100000 1.0000000 +F 1 1.00 + 4.2219400000 1.0000000 +F 1 1.00 + 1.7902100000 1.0000000 +**** + End diff --git a/tests/taxol/Intel_PC.sh b/tests/taxol/Intel_PC.sh new file mode 100755 index 0000000..e1ce2a3 --- /dev/null +++ b/tests/taxol/Intel_PC.sh @@ -0,0 +1,26 @@ +#!/bin/bash +#BSUB -J BSUB-TAXOL +#BSUB -o BSUB-TAXOL-%J +#BSUB -n 32 +#BSUB -R "span[ptile=2]" +#BSUB -x +# How to submit LSF job: bsub < script.sh +module load intel impi mkl +module list +set -x +date + +NTCHEM_DIR=${HOME}/ntchem/ntchem-rimp2 +MODEL=taxol + +DATA_DIR=${NTCHEM_DIR}/tests/${MODEL} +cd ${DATA_DIR}; if [ $? != 0 ] ; then echo '@@@ Directory error @@@'; exit; fi +eval `grep Name INPUT | tr [,] [\ ]` +NPROCS=32 +export OMP_NUM_THREADS=8 +export I_MPI_DEBUG=3 +time mpirun -np $NPROCS ./rimp2.exe | tee ${Name}.out +ls -go +pwd +python ./check.py + diff --git a/tests/taxol/Kcomputer.sh b/tests/taxol/Kcomputer.sh new file mode 100755 index 0000000..8f1e28b --- /dev/null +++ b/tests/taxol/Kcomputer.sh @@ -0,0 +1,28 @@ +#!/bin/bash -x +# +#PJM -o "taxol_rimp2_cc-pvdz.out" +#PJM -e "taxol_rimp2_cc-pvdz.err" +#PJM --rsc-list "rscgrp=small" +#PJM --rsc-list "node=32" +#PJM --rsc-list "elapse=0:10:00" +#PJM --mpi "shape=32" +#PJM --mpi "use-rankdir" +#PJM --stg-transfiles all +#PJM --stgin "rank=* ./rimp2.exe %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.inp %r:./INPUT" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.Basis %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.Basis_RIC %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.Geom %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.MO %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.OrbEne %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.SCF_Info %r:./" +#PJM --stgin "rank=* ./taxol_rimp2_cc-pvdz.TotEne %r:./" +#PJM -s +# + +. /work/system/Env_base + +export FLIB_FASTOMP=FALSE +export FLIB_CNTL_BARRIER_ERR=FALSE + +mpiexec ./rimp2.exe diff --git a/tests/taxol/RICC_mpc.sh b/tests/taxol/RICC_mpc.sh new file mode 100755 index 0000000..fdbbf86 --- /dev/null +++ b/tests/taxol/RICC_mpc.sh @@ -0,0 +1,29 @@ +#!/bin/sh + +#----- qsub option -----# +#MJS: -mpc +#MJS: -proc 32 +#MJS: -thread 8 +#MJS: -time 0:10:00 +#MJS: -mem 9600mb +#MJS: -cwd +#MJS: -comp intel +#MJS: -o taxol_rimp2_cc-pvdz.out +#MJS: -e taxol_rimp2_cc-pvdz.err + +#------- FTL command -------# + +# +# rimp2.exe, INPUT, taxol_rimp2_cc-pvdz.Basis, +# taxol_rimp2_cc-pvdz.Basis_RIC, taxol_rimp2_cc-pvdz.Geom, +# taxol_rimp2_cc-pvdz.MO, taxol_rimp2_cc-pvdz.OrbEne, +# taxol_rimp2_cc-pvdz.SCF_Info, taxol_rimp2_cc-pvdz.TotEne +# + +#----- Program execution -----# + +export KMP_LIBRARY=turnaround +export KMP_BLOCKTIME=infinite +export KMP_AFFINITY=compact + +mpirun ./rimp2.exe diff --git a/tests/taxol/Tsubame2-mpi_go_opn.sh b/tests/taxol/Tsubame2-mpi_go_opn.sh new file mode 100755 index 0000000..aee723b --- /dev/null +++ b/tests/taxol/Tsubame2-mpi_go_opn.sh @@ -0,0 +1,30 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +MOL=taxol_rimp2_cc-pvdz +curdir=`pwd` + +cd /scr + +if [ ! -d $OMPI_COMM_WORLD_RANK ] ; then + mkdir $OMPI_COMM_WORLD_RANK +fi + +cd $OMPI_COMM_WORLD_RANK + +cp $curdir/rimp2.exe ./rimp2.exe +cp $curdir/$MOL.inp ./INPUT +cp $curdir/$MOL.Geom ./$MOL.Geom +cp $curdir/$MOL.Basis ./$MOL.Basis +cp $curdir/$MOL.Basis_RIC ./$MOL.Basis_RIC +cp $curdir/$MOL.SCF_Info ./$MOL.SCF_Info +cp $curdir/$MOL.TotEne ./$MOL.TotEne +cp $curdir/$MOL.OrbEne ./$MOL.OrbEne +cp $curdir/$MOL.MO ./$MOL.MO + +./rimp2.exe + +cd ../ +rm -rf $OMPI_COMM_WORLD_RANK diff --git a/tests/taxol/Tsubame2-que.sh b/tests/taxol/Tsubame2-que.sh new file mode 100755 index 0000000..98644cb --- /dev/null +++ b/tests/taxol/Tsubame2-que.sh @@ -0,0 +1,8 @@ +#!/bin/bash + +export PATH=/usr/apps/openmpi/1.4.2/intel/bin:$PATH +export LD_LIBRARY_PATH=/usr/apps/openmpi/1.4.2/intel/lib:$LD_LIBRARY_PATH + +cd ${PBS_O_WORKDIR} + +mpirun -n 32 -hostfile $PBS_NODEFILE ./Tsubame2-mpi_go_opn.sh diff --git a/tests/taxol/Tsubame2.sh b/tests/taxol/Tsubame2.sh new file mode 100755 index 0000000..356d36c --- /dev/null +++ b/tests/taxol/Tsubame2.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +mol=taxol_rimp2_cc-pvdz +out=$mol.out +err=$mol.err + +t2sub -q S -l select=32:mpiprocs=1:ncpus=12:mem=16gb -l place=scatter -o $out -e $err ./Tsubame2-que.sh diff --git a/tests/taxol/check.py b/tests/taxol/check.py new file mode 100755 index 0000000..3baf818 --- /dev/null +++ b/tests/taxol/check.py @@ -0,0 +1,31 @@ +#!/usr/bin/python + +import sys +import re + +infile = "taxol_rimp2_cc-pvdz.out" +#print infile + +emp2_ref = -2921.33104029795 + +threshold = 0.0000001 + +f = open(infile,'r') +lines = f.readlines() +f.close() + +for line in lines: + find = re.search("Total MP2 energy", line) + if find: + s1 = line.replace(' ','') + s2 = s1.replace("TotalMP2energy=",'') + s3 = s2.replace('\n','') + emp2 = float(s3) + +error = abs(emp2 - emp2_ref) +#print emp2, emp2_ref, error + +if (error < threshold): + print "The result is OK" +else: + print "Error! The result is wrong!: error=", error diff --git a/tests/taxol/taxol_rimp2_cc-pvdz.Basis b/tests/taxol/taxol_rimp2_cc-pvdz.Basis new file mode 100644 index 0000000..0cefb47 --- /dev/null +++ b/tests/taxol/taxol_rimp2_cc-pvdz.Basis @@ -0,0 +1,2374 @@ + SPHERICAL + T + T + 113 +C 3.396868225626 -0.705321805334 -3.868956216533 6.000000000000 + 6 + S 8 + 6665.000000000000 0.000692000000 + 1000.000000000000 0.005329000000 + 228.000000000000 0.027077000000 + 64.710000000000 0.101718000000 + 21.060000000000 0.274740000000 + 7.495000000000 0.448564000000 + 2.797000000000 0.285074000000 + 0.521500000000 0.015204000000 + S 8 + 6665.000000000000 -0.000146000000 + 1000.000000000000 -0.001154000000 + 228.000000000000 -0.005725000000 + 64.710000000000 -0.023312000000 + 21.060000000000 -0.063955000000 + 7.495000000000 -0.149981000000 + 2.797000000000 -0.127262000000 + 0.521500000000 0.544529000000 + S 1 + 0.159600000000 1.000000000000 + P 3 + 9.439000000000 0.038109000000 + 2.002000000000 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0 + o NFrzVB = 0 + o NBF_RI = 4186 + ... Enter (RIMP2_Driver ) + MP2BatchLv = 1 + NOccBat = 4 + LenOccBat = 225 + NOccBat_per_proc = 2 + Batch infomation + Alpha MO case + Batch NO., NO. of AOs + 1 225 + 2 224 + 3 224 + 4 224 + ... Enter (RIInt2_Initial ) + o IntType = MD4 + o ThrInt = 1.000000000000000E-013 + o ThrPrim = 9.999999999999999E-021 + o PScreen = F + o ThrPre = 1.000000000000000E-010 + o ThrRI = 1.000000000000000E-006 + ... CPU time (RIInt2_Initial ) : 0.00 + ... WALL time (RIMP2_Initial ) : 0.00 + ... Enter (RIMP2_Tran3c1 ) + ..... CPU time (3c-RIInt ) : 1133.12 + ..... CPU time (1/3 tran3c1 ) : 241.80 + ..... CPU time (2/3 tran3c1 ) : 209.54 + ..... CPU time (2/3 tran3c1 comm) : 0.00 + ..... WALL time (3c-RIInt ) : 114.39 + ..... WALL time (1/3 tran3c1 ) : 24.35 + ..... WALL time (2/3 tran3c1 ) : 21.13 + ..... WALL time (2/3 tran3c1 comm) : 0.00 + ... CPU time (RIMP2_Tran3c1 ) : 1631.54 + ... WALL time (RIMP2_Tran3c1 ) : 164.74 + ... Enter (RIMP2_Tran3c2 ) + ..... Enter (RIInt2_MDInt2c ) + ..... CPU time (RIInt2_MDInt2c ) : 12.96 + ..... WALL time (RIInt2_MDInt2c ) : 1.31 + ..... Enter (RIInt2_Inv2c ) + ..... CPU time (RIInt2_Inv2c ) : 16.05 + ..... WALL time (RIInt2_Inv2c ) : 1.78 + ..... CPU time (2/3 tran3c2 comm) : 1.65 + ..... CPU time (3/3 tran3c2 tran) : 578.49 + ..... WALL time (2/3 tran3c2 comm) : 1.69 + ..... WALL time (3/3 tran3c2 tran) : 61.05 + ... CPU time (RIMP2_Tran3c2 ) : 618.07 + ... WALL time (RIMP2_Tran3c2 ) : 73.36 + ... Enter (RIMP2_RMP2Energy) + SCF energy = -2912.07578182458 + MP1 energy = 0.000000000000000E+000 + MP2 energy (Singlet corr ) = -6.75799573369710 + MP2 energy (Triplet corr ) = -2.49726273967196 + MP2 energy (Total corr ) = -9.25525847336906 + SCS-MP2 energy (Total corr ) = -8.94201579366051 + Total MP2 energy = -2921.33104029795 + Total SCS-MP2 energy = -2921.01779761824 + ..... CPU time (3/3k 2cints comm) : 5.66 + ..... CPU time (4c Ints ) : 17468.12 + ..... CPU time (EMP2 corr. ) : 1534.27 + ..... WALL time (3/3k 2cints comm) : 2.75 + ..... WALL time (4c Ints ) : 1755.47 + ..... WALL time (EMP2 corr. ) : 154.99 + ... CPU time (RIMP2_RMP2Energy) : 19016.80 + ... WALL time (RIMP2_RMP2Energy) : 1913.54 + ... CPU time (RIMP2_Driver ) : 21267.06 + ... WALL time (RIMP2_Driver ) : 2152.03 +MPI has been terminated