ROM calculations of Pinned H2O with 3 DOF

examples/PinnedH2O/QuenchAndEVP/coords.in

@@ -0,0 +1,3 @@
+O1  1   0.00    0.00    0.00  0
+H1  2   1.12    1.45    0.00  1
+H2  2   1.12    -1.45    0.00  1

examples/PinnedH2O/QuenchAndEVP/job.MVP

@@ -0,0 +1,30 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 4:00:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = mgmol-opt
+
+cp $maindir/install_quartz/bin/$exe .
+
+set cfg = mgmol_MVP.cfg
+
+ln -s -f $maindir/potentials/pseudo.O_ONCV_PBE_SG15 .
+ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
+
+source $maindir/scripts/modules.quartz
+
+srun -n $ncpus $exe -c ${cfg} -i coords.in > PinnedH2O_MVP.out
+
+date

examples/PinnedH2O/QuenchAndEVP/job.quench

@@ -0,0 +1,30 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 4:00:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20241220
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = mgmol-opt
+
+cp $maindir/install_quartz/bin/$exe .
+
+set cfg = mgmol_quench.cfg
+
+ln -s -f $maindir/potentials/pseudo.O_ONCV_PBE_SG15 .
+ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
+
+source $maindir/scripts/modules.quartz
+
+srun -n $ncpus $exe -c ${cfg} -i coords.in > PinnedH2O_quench.out
+
+date

examples/PinnedH2O/QuenchAndEVP/mgmol_MVP.cfg

@@ -0,0 +1,36 @@
+verbosity=1
+xcFunctional=PBE
+FDtype=Mehrstellen
+[Mesh]
+nx=64
+ny=64
+nz=64
+[Domain]
+ox=-6.
+oy=-6.
+oz=-6.
+lx=12.
+ly=12.
+lz=12.
+[Potentials]
+pseudopotential=pseudo.O_ONCV_PBE_SG15
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+[Run]
+type=quench
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+nempty=10
+[Restart]
+output_level=4
+output_filename=restart_MVP
+[DensityMatrix]
+solver=MVP
+nb_inner_it=20

examples/PinnedH2O/QuenchAndEVP/mgmol_quench.cfg

@@ -0,0 +1,32 @@
+verbosity=1
+xcFunctional=PBE
+FDtype=Mehrstellen
+[Mesh]
+nx=64
+ny=64
+nz=64
+[Domain]
+ox=-6.
+oy=-6.
+oz=-6.
+lx=12.
+ly=12.
+lz=12.
+[Potentials]
+pseudopotential=pseudo.O_ONCV_PBE_SG15
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+[Run]
+type=quench
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+[Restart]
+output_level=4
+output_filename=restart_quench

tests/PinnedH2O_3DOF/job.online_test1

@@ -16,7 +16,7 @@ setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
 set exe     = testPinnedH2O_3DOF
 
-#cp $maindir/build_quartz/tests/$exe .
+cp $maindir/build_quartz/tests/$exe .
 
 set cfg_online = mgmol_online_test1.cfg
 

tests/PinnedH2O_3DOF/job.online_test2

@@ -16,7 +16,7 @@ setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
 set exe     = testPinnedH2O_3DOF
 
-#cp $maindir/build_quartz/tests/$exe .
+cp $maindir/build_quartz/tests/$exe .
 
 set cfg_online = mgmol_online_test2.cfg
 
@@ -26,6 +26,5 @@ ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
 source $maindir/scripts/modules.quartz
 
 srun -p pdebug -n $ncpus $exe -c $cfg_online -i coords_1.00_1.00_0.0.in
-#python3 test.py srun -p pdebug -n $ncpus $exe $cfg_online coords_1.00_1.00_0.0.in .
 
 date

tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc

@@ -150,6 +150,7 @@ int main(int argc, char** argv)
 
         orbitals.set(ct.getROMOptions().basis_file, ct.numst); 
         orbitals.orthonormalizeLoewdin();
+        orbitals.setDataWithGhosts(true);
 
         // set the iterative index to 1 to differentiate it from first instance
         // in MGmol initial() function. This is not very clean and could be