llnl · siuwuncheung · Sep 26, 2024 · Sep 30, 2024 · Sep 30, 2024 · Oct 3, 2024
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -151,7 +151,7 @@ if(USE_LIBROM)
   find_package(libROM REQUIRED)
 
   if(libROM_FOUND)
-    set(MGMOL_HAS_LIBROM 1)
+    add_definitions(-DMGMOL_HAS_LIBROM)
   endif(libROM_FOUND)
 endif(USE_LIBROM)
 
@@ -233,6 +233,7 @@ FortranCInterface_HEADER(
         DGEMM SGEMM DSYMM DSYRK SSYRK DTRMM DTRSM STRSM
         #lapack
         DSYEV DPOTRF DPOTRS DPOTRI DSYGST DTRTRS DPOCON DSYGV DLANGE
+        DGETRF DGETRS DLACPY
 )
 
 FortranCInterface_HEADER(

diff --git a/drivers/check_input.cc b/drivers/check_input.cc
@@ -70,11 +70,13 @@ int main(int argc, char** argv)
     {
         MGmolInterface* mgmol;
         if (ct.isLocMode())
-            mgmol = new MGmol<LocGridOrbitals>(global_comm, *MPIdata::sout,
-                input_filename, lrs_filename, constraints_filename);
+            mgmol = new MGmol<LocGridOrbitals<ORBDTYPE>>(global_comm,
+                *MPIdata::sout, input_filename, lrs_filename,
+                constraints_filename);
         else
-            mgmol = new MGmol<ExtendedGridOrbitals>(global_comm, *MPIdata::sout,
-                input_filename, lrs_filename, constraints_filename);
+            mgmol = new MGmol<ExtendedGridOrbitals<ORBDTYPE>>(global_comm,
+                *MPIdata::sout, input_filename, lrs_filename,
+                constraints_filename);
 
         *MPIdata::sout << " Input parameters OK\n";
 

diff --git a/drivers/example1.cc b/drivers/example1.cc
@@ -87,11 +87,13 @@ int main(int argc, char** argv)
 
         MGmolInterface* mgmol;
         if (ct.isLocMode())
-            mgmol = new MGmol<LocGridOrbitals>(global_comm, *MPIdata::sout,
-                input_filename, lrs_filename, constraints_filename);
+            mgmol = new MGmol<LocGridOrbitals<ORBDTYPE>>(global_comm,
+                *MPIdata::sout, input_filename, lrs_filename,
+                constraints_filename);
         else
-            mgmol = new MGmol<ExtendedGridOrbitals>(global_comm, *MPIdata::sout,
-                input_filename, lrs_filename, constraints_filename);
+            mgmol = new MGmol<ExtendedGridOrbitals<ORBDTYPE>>(global_comm,
+                *MPIdata::sout, input_filename, lrs_filename,
+                constraints_filename);
 
         if (MPIdata::onpe0)
         {

diff --git a/examples/AOMM/Si216.cfg b/examples/AOMM/Si216.cfg
@@ -15,7 +15,7 @@ lz=30.78
 [Potentials]
 pseudopotential=pseudo.Si
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/C200H272_1.05gcc/mgmol_md.cfg b/examples/C200H272_1.05gcc/mgmol_md.cfg
@@ -16,7 +16,7 @@ lz=30.568
 pseudopotential=pseudo.C_pbe
 pseudopotential=pseudo.H_pbe
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=MD
 [MD]

diff --git a/examples/C200H272_1.05gcc/mgmol_opt.cfg b/examples/C200H272_1.05gcc/mgmol_opt.cfg
@@ -16,7 +16,7 @@ lz=30.568
 pseudopotential=pseudo.C_pbe
 pseudopotential=pseudo.H_pbe
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=MD
 [MD]

diff --git a/examples/C200H272_1.05gcc/mgmol_quench.cfg b/examples/C200H272_1.05gcc/mgmol_quench.cfg
@@ -16,7 +16,7 @@ lz=30.568
 pseudopotential=pseudo.C_pbe
 pseudopotential=pseudo.H_pbe
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/Cu32/mvp.cfg b/examples/Cu32/mvp.cfg
@@ -15,7 +15,7 @@ lz=13.6
 [Potentials]
 pseudopotential=pseudo.Cu_ONCVPSP_LDA
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/D144localPotentials/mgmol_md.cfg b/examples/D144localPotentials/mgmol_md.cfg
@@ -15,7 +15,7 @@ lz=21.2406
 [Potentials]
 pseudopotential=pseudo.H
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=MD
 [MD]

diff --git a/examples/D144localPotentials/mgmol_quench.cfg b/examples/D144localPotentials/mgmol_quench.cfg
@@ -15,7 +15,7 @@ lz=21.2406
 [Potentials]
 pseudopotential=pseudo.H
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/Li128/mgmol_quench_hmvp.cfg b/examples/Li128/mgmol_quench_hmvp.cfg
@@ -15,7 +15,7 @@ lz= 26.52
 [Potentials]
 pseudopotential=pseudo.Li_ONCVPSP_LDA
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/Li128/mgmol_quench_mvp.cfg b/examples/Li128/mgmol_quench_mvp.cfg
@@ -15,7 +15,7 @@ lz= 26.52
 [Potentials]
 pseudopotential=pseudo.Li_ONCVPSP_LDA
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/Li16/mvp.cfg b/examples/Li16/mvp.cfg
@@ -15,7 +15,7 @@ lz=13.26
 [Potentials]
 pseudopotential=pseudo.Li_ONCVPSP_LDA
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]

diff --git a/examples/Li2GTH/davidson.cfg b/examples/Li2GTH/davidson.cfg
@@ -15,7 +15,7 @@ lz=18.
 [Potentials]
 pseudopotential=pseudo.Li_GTH_PBE
 [Poisson]
-solver=CG
+solver=PCG
 bcx=0
 bcy=0
 bcz=0

diff --git a/examples/PinnedH2O/job.ref b/examples/PinnedH2O/job.ref
@@ -8,7 +8,7 @@ date
 setenv OMP_NUM_THREADS 1
 #setenv KMP_DETERMINISTIC_REDUCTION 1
 
-set ncpus = 8
+set ncpus = 1
 set case = 2
 
 set maindir = /p/lustre2/cheung26/mgmol

diff --git a/examples/PinnedH2O/job.rom_3DOF b/examples/PinnedH2O/job.rom_3DOF
@@ -8,7 +8,7 @@ date
 setenv OMP_NUM_THREADS 1
 #setenv KMP_DETERMINISTIC_REDUCTION 1
 
-set ncpus = 8
+set ncpus = 1
 set case = 2
 
 set maindir = /p/lustre2/cheung26/mgmol

diff --git a/examples/PinnedH2O/mgmol_rom_3DOF_test2.cfg b/examples/PinnedH2O/mgmol_rom_3DOF_test2.cfg
@@ -38,7 +38,7 @@ output_level=4
 [ROM]
 stage=online_pinned_H2O_3dof
 [ROM.offline]
-basis_file=/usr/workspace/nlrom/MGmol/PinnedH2O_3DOF/data_8/PinnedH2O_3DOF_orbitals_basis_2_2
+basis_file=/usr/workspace/nlrom/MGmol/PinnedH2O_3DOF/data_1/PinnedH2O_3DOF_orbitals_basis_2_2
 [ROM.basis]
 compare_md=false
 number_of_orbital_basis=34
diff --git a/examples/ShortSighted/mgmol_md.cfg b/examples/ShortSighted/mgmol_md.cfg
@@ -15,7 +15,7 @@ lz=21.2406
 [Potentials]
 pseudopotential=pseudo.D_tm_pbe
 [Poisson]
-solver=CG
+solver=PCG
 max_steps_initial=20
 max_steps=20
 bcx=periodic

diff --git a/examples/ShortSighted/mgmol_quench.cfg b/examples/ShortSighted/mgmol_quench.cfg
@@ -15,7 +15,7 @@ lz=21.2406
 [Potentials]
 pseudopotential=pseudo.D_tm_pbe
 [Poisson]
-solver=CG
+solver=PCG
 max_steps_initial=20
 max_steps=20
 bcx=periodic

diff --git a/examples/Water4x4y4z/md.cfg b/examples/Water4x4y4z/md.cfg
@@ -16,7 +16,7 @@ lz= 93.84
 pseudopotential=pseudo.O_ONCV_PBE_SG15
 pseudopotential=pseudo.D_ONCV_PBE_SG15
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=MD
 [MD]

diff --git a/examples/Water4x4y4z/quench.cfg b/examples/Water4x4y4z/quench.cfg
@@ -16,7 +16,7 @@ lz= 93.84
 pseudopotential=pseudo.O_ONCV_PBE_SG15
 pseudopotential=pseudo.D_ONCV_PBE_SG15
 [Poisson]
-solver=CG
+solver=PCG
 [Run]
 type=QUENCH
 [Quench]