Merge branch 'develop' into bvec_digits

.github/workflows/config/make.inc.gfort

@@ -8,8 +8,8 @@ F90 = gfortran
 #MPIF90 = mpgfortran #mpif90
 
 # Options for debugging  When we move to 4.9 add -fsanitize=leak
-FCOPTS = -fprofile-arcs -ftest-coverage  -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
-LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
+FCOPTS = -fprofile-arcs -ftest-coverage  -fstrict-aliasing  -fno-omit-frame-pointer -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -std=f2008 -DW90DEV
+LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -std=f2008
 
 #=======================
 # System LAPACK and BLAS

.github/workflows/config/make.inc.gfort+openmpi

@@ -8,8 +8,8 @@ COMMS  = mpi
 MPIF90 = mpif90 
 
 # Options for debugging  When we move to 4.9 add -fsanitize=leak
-FCOPTS = -fprofile-arcs -ftest-coverage  -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
-LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
+FCOPTS = -fprofile-arcs -ftest-coverage  -fstrict-aliasing  -fno-omit-frame-pointer -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -DW90DEV
+LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing  -fno-omit-frame-pointer -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace 
 
 #=======================
 # System LAPACK and BLAS

.github/workflows/run_tests.sh

@@ -6,22 +6,6 @@ TESTDIR=$(pwd)/test-suite/
 echo $TESTDIR
 cd "$TESTDIR"
 
-echo "****************************************"
-echo "* RUNNING SERIAL TEST FOR LIBRARY MODE *"
-echo "****************************************"
-cd library-mode-test
-# Create the binary for testing
-make
-# remove the output file from old runs, if there
-rm -f results.dat
-# Run it - if it crashes it should give a non-zero error
-./test_library_serial.x
-# Check the output values
-./compare_results.py
-
-## Going back to the test dir
-cd "$TESTDIR"
-
 # Default: serial, no mpirun. Run these in any case
 echo "************************"
 echo "* RUNNING SERIAL TESTS *"
@@ -37,5 +21,5 @@ then
     echo "**************************"
     # I hardcode the numprocs to four, in case change it or set it as an ENV
     # var in the .travis.yml
-    ./run_tests --category=default --numprocs=2
+    ./run_tests --category=par --numprocs=2
 fi

Makefile

@@ -202,8 +202,8 @@ dist-legacy:
 test-serial: w90chk2chk wannier post
 	(cd $(ROOTDIR)/test-suite && ./run_tests --category=default )
 
-test-parallel: w90chk2chk wannier post
-	(cd $(ROOTDIR)/test-suite && ./run_tests --category=default --numprocs=4 )
+test-parallel: w90chk2chk wannier post 
+	(cd $(ROOTDIR)/test-suite && ./run_tests --category=par --numprocs=4 )
 
 # Alias
 tests: test-serial test-parallel

README.rst

@@ -95,6 +95,12 @@ The Wannier90 Developer Group includes:
 * Arash A. Mostofi  (Imperial College London, GB)
 * Jonathan R. Yates (University of Oxford, GB)
 
+In addition to the Wannier90 Developer Group, the other authors of Wannier90 v.4.x are:
+
+* Jerome Jackson    (STFC Daresbury Laboratory, UK): CCP9 code restructuring and parallel library design
+* Leon Petit        (STFC Daresbury Laboratory, UK): CCP9 code restructuring and parallel library design
+* Barry G. Searle   (STFC Daresbury Laboratory, UK): CCP9 code restructuring and parallel library design, python interface
+
 In addition to the Wannier90 Developer Group, the other authors of Wannier90 v.3.x are:
 
 * Ryotaro Arita (Riken and U. Tokyo, JP): Symmetry-adapted Wannier functions

doc/user_guide/wannier-pp.tex

@@ -318,7 +318,7 @@ \section{{\tt seedname.amn} file}
 Subsequently
 $\verb#num_bands#\times\verb#num_wann#\times\verb#num_kpts#$ 
 lines: 3 integers and 2 real numbers on each line. The first 
-two integers are the band indices $m$ and $n$. The third integer specifies
+two integers are the band index $m$ and the projection index $n$, respectively. The third integer specifies
 the $\mathbf{k}$ by giving the ordinal corresponding to its position
 in the list of $k$-points in \verb#seedname.win#. The real numbers
 are the real and imaginary parts, respectively, of the actual

src/Makefile.2

@@ -41,13 +41,13 @@ w90chk2chk: ../../w90chk2chk.x
 w90spn2spn: ../../w90spn2spn.x
 
 ../../w90chk2chk.x: $(OBJS) ../w90chk2chk.F90
-	$(COMPILER) $(POSTOPTS) ../w90chk2chk.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90chk2chk.x
+	$(COMPILER) $(POSTOPTS) $(FCOPTS) ../w90chk2chk.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90chk2chk.x
 
 ../../w90spn2spn.x: $(OBJS) ../w90spn2spn.F90
-	$(COMPILER) $(POSTOPTS) ../w90spn2spn.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90spn2spn.x
+	$(COMPILER) $(POSTOPTS) $(FCOPTS) ../w90spn2spn.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90spn2spn.x
 
 ../../wannier90.x: $(LIBRARYV2) ../wannier_prog.F90
-	$(COMPILER) ../wannier_prog.F90 $(POSTOPTS) $(LDOPTS) $(LIBRARYV2) $(LIBS) -o ../../wannier90.x
+	$(COMPILER) $(POSTOPTS) $(FCOPTS)  ../wannier_prog.F90 $(LDOPTS) $(LIBRARYV2) $(LIBS) -o ../../wannier90.x
 
 $(LIBRARYV2): $(OBJS)
 	$(AR) $(ARFLAGS) $(LIBRARYV2) $(OBJS)
@@ -57,7 +57,7 @@ post: COMPILER = $(TEMP2)
 post: mpi_test ../../postw90.x
 
 ../../postw90.x: $(OBJS_POST) $(POSTDIR)postw90.F90
-	$(COMPILER) $(POSTDIR)postw90.F90 $(POSTOPTS) $(LDOPTS) $(OBJS_POST) $(LIBS) -o ../../postw90.x
+	$(COMPILER) $(POSTOPTS) $(FCOPTS) $(POSTDIR)postw90.F90 $(LDOPTS) $(OBJS_POST) $(LIBS) -o ../../postw90.x
 
 mpi_test :
 ifeq ($(COMMS),mpi)
@@ -93,16 +93,23 @@ $(DYNLIBRARY): $(OBJS) $(OBJS) $(OBJS_LIBV1)
 clean:
 	rm -f *.o *.mod *.MOD *.obj
 
+library_interface.o : ../library_interface.F90 \
+	comms.o constants.o error_base.o io.o kmesh.o overlap.o plot.o transport.o \
+	types.o wannier90_readwrite.o wannier90_types.o wannierise.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../library_interface.F90
+
+c_interface.o : ../c_interface.F90 \
+	library_interface.o comms.o constants.o error_base.o io.o kmesh.o overlap.o plot.o transport.o \
+	types.o wannier90_readwrite.o wannier90_types.o wannierise.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../c_interface.F90
+
 constants.o: ../constants.F90
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../constants.F90
 
-comms-abort.o: ../comms-abort.F90 ../../make.inc
-	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../comms-abort.F90
-
-io.o: ../io.F90 constants.o comms-abort.o
+io.o: ../io.F90 types.o constants.o error.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../io.F90
 
-utility.o: ../utility.F90  constants.o io.o
+utility.o: ../utility.F90 constants.o io.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../utility.F90
 
 wannier90_types.o: ../wannier90_types.F90 constants.o io.o
@@ -114,28 +121,34 @@ wannier90_readwrite.o: ../wannier90_readwrite.F90 constants.o io.o types.o wanni
 readwrite.o: ../readwrite.F90 types.o constants.o io.o utility.o comms.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../readwrite.F90
 
-types.o: ../types.F90 constants.o io.o utility.o comms.o
+types.o: ../types.F90 constants.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../types.F90
 
 hamiltonian.o: ../hamiltonian.F90 ws_distance.o constants.o io.o utility.o types.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../hamiltonian.F90
 
-overlap.o: ../overlap.F90 constants.o io.o utility.o types.o sitesym.o wannier90_types.o
+overlap.o: ../overlap.F90 constants.o io.o utility.o types.o sitesym.o wannier90_types.o comms.o error.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../overlap.F90
 
 kmesh.o: ../kmesh.F90 constants.o io.o utility.o types.o 
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../kmesh.F90
 
+error_base.o: ../error_base.F90
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../error_base.F90
+
+error.o: ../error.F90 error_base.o comms.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../error.F90
+
 disentangle.o: ../disentangle.F90 constants.o io.o types.o sitesym.o comms.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../disentangle.F90
 
-wannierise.o: ../wannierise.F90 hamiltonian.o constants.o io.o utility.o types.o sitesym.o comms.o wannier90_types.o wannier90_readwrite.o
+wannierise.o: ../wannierise.F90 hamiltonian.o constants.o io.o utility.o types.o sitesym.o comms.o wannier90_types.o wannier90_readwrite.o error.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannierise.F90
 
-plot.o: ../plot.F90 constants.o io.o utility.o types.o hamiltonian.o ws_distance.o wannier90_types.o
+plot.o: ../plot.F90 constants.o io.o utility.o types.o hamiltonian.o ws_distance.o wannier90_types.o comms.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../plot.F90
 
-ws_distance.o: ../ws_distance.F90 constants.o io.o types.o
+ws_distance.o: ../ws_distance.F90 constants.o io.o types.o utility.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../ws_distance.F90
 
 transport.o: ../transport.F90 constants.o io.o types.o hamiltonian.o wannier90_types.o
@@ -144,7 +157,7 @@ transport.o: ../transport.F90 constants.o io.o types.o hamiltonian.o wannier90_t
 sitesym.o : ../sitesym.F90 utility.o types.o constants.o wannier90_types.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../sitesym.F90
 
-comms.o: ../comms.F90 constants.o io.o ../../make.inc
+comms.o: ../comms.F90 constants.o error_base.o ../../make.inc
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../comms.F90
 
 boltzwann.o: $(POSTDIR)boltzwann.F90 constants.o types.o io.o utility.o postw90_common.o get_oper.o wan_ham.o comms.o spin.o dos.o postw90_types.o ws_distance.o
@@ -183,15 +196,8 @@ postw90_common.o: $(POSTDIR)postw90_common.F90 postw90_types.o ws_distance.o com
 postw90_types.o: $(POSTDIR)postw90_types.F90 comms.o types.o utility.o constants.o io.o 
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)postw90_types.F90
 
-postw90_readwrite.o: $(POSTDIR)postw90_readwrite.F90 comms.o postw90_types.o types.o utility.o constants.o io.o 
+postw90_readwrite.o: $(POSTDIR)postw90_readwrite.F90 comms.o postw90_types.o types.o utility.o constants.o io.o error.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)postw90_readwrite.F90
 
-wannier_lib.o: ./constants.o ./io.o ./utility.o ./types.o \
-	./hamiltonian.o ./kmesh.o ./overlap.o ./disentangle.o \
-	./wannierise.o ./plot.o ./transport.o ./wannier90_types.o \
-	./wannier90_readwrite.o ../wannier_lib.F90
-	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannier_lib.F90
-
-
 .PHONY: wannier libs post clean mpi_test w90spn2spn
 

src/Makefile.header

@@ -1,14 +1,12 @@
 OBJS  =  constants.o io.o utility.o types.o hamiltonian.o overlap.o kmesh.o disentangle.o \
         ws_distance.o wannierise.o plot.o transport.o sitesym.o comms.o wannier90_types.o \
-        wannier90_readwrite.o comms-abort.o readwrite.o
-
-OBJS_LIBV1 = wannier_lib.o
+        wannier90_readwrite.o readwrite.o error.o error_base.o library_interface.o #c_interface.o
 
 OBJS_POST  = ws_distance.o types.o kmesh.o io.o comms.o utility.o get_oper.o constants.o \
         postw90_common.o wan_ham.o spin.o dos.o berry.o gyrotropic.o kpath.o kslice.o \
-        boltzwann.o geninterp.o postw90_types.o postw90_readwrite.o comms-abort.o readwrite.o
+        boltzwann.o geninterp.o postw90_types.o postw90_readwrite.o readwrite.o \
+	error.o error_base.o
 
-LIBRARY = ../../libwannier.a
 LIBRARYV2 = ../../libwan2.a
 
 ## Dynamic library section