ROM MVP solver in MD for Pinned H2O

examples/PinnedH2O/job.basis_1_50

@@ -10,7 +10,7 @@ setenv OMP_NUM_THREADS 1
 
 set ncpus = 64
 
-set maindir = /p/lustre2/cheung26/mgmol-20241012
+set maindir = /p/lustre2/cheung26/mgmol-20250219
 
 setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 

examples/PinnedH2O/job.offline

@@ -10,7 +10,7 @@ setenv OMP_NUM_THREADS 1
 
 set ncpus = 64
 
-set maindir = /p/lustre2/cheung26/mgmol-20241012
+set maindir = /p/lustre2/cheung26/mgmol-20250219
 
 setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 

examples/PinnedH2O/job.rom_1_50 → examples/PinnedH2O/job.rom

@@ -10,7 +10,7 @@ setenv OMP_NUM_THREADS 1
 
 set ncpus = 64
 
-set maindir = /p/lustre2/cheung26/mgmol-20241012
+set maindir = /p/lustre2/cheung26/mgmol-20250219
 
 setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
@@ -25,9 +25,6 @@ set num_md_steps = 50
 set basis_file = PinnedH2O_orbitals_basis_${increment_md_steps}_${num_md_steps}
 
 set cfg_rom = mgmol_rom_${increment_md_steps}_${num_md_steps}.cfg
-cp $datadir/$cfg_rom .
-
-cp $datadir/coords.in .
 
 ln -s -f $maindir/potentials/pseudo.O_ONCV_PBE_SG15 .
 ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .

examples/PinnedH2O/job.rom_3DOF

@@ -0,0 +1,36 @@
+#!/bin/tcsh
+#SBATCH -N 2
+#SBATCH -t 1:00:00
+#SBATCH -p pbatch
+
+date
+
+setenv OMP_NUM_THREADS 1
+#setenv KMP_DETERMINISTIC_REDUCTION 1
+
+set ncpus = 64
+
+set maindir = /p/lustre2/cheung26/mgmol-20250219
+
+setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
+
+set exe     = mgmol-opt
+
+cp $maindir/install_quartz/bin/$exe .
+
+set datadir = $maindir/examples/PinnedH2O
+
+set bondlength_num_increments = 2
+set bondangle_num_increments = 2
+set num_basis = 34
+
+set cfg_rom = mgmol_rom_3DOF_${bondlength_num_increments}_${bondangle_num_increments}_${num_basis}.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 $cfg_rom -i coords.in > PinnedH2O_rom_3DOF_${bondlength_num_increments}_${bondangle_num_increments}_${num_basis}.out
+
+date

examples/PinnedH2O/mgmol_rom_1_50.cfg

@@ -1,6 +1,6 @@
 verbosity=1
 xcFunctional=PBE
-FDtype=Mehrstellen
+FDtype=4th
 [Mesh]
 nx=64
 ny=64
@@ -33,6 +33,8 @@ initial_type=Random
 initial_width=2.
 [Restart]
 output_level=4
+[ROM]
+stage=test_orbital
 [ROM.offline]
 basis_file=PinnedH2O_orbitals_basis_1_50
 [ROM.basis]

examples/PinnedH2O/mgmol_rom_3DOF_2_2_34.cfg

@@ -0,0 +1,46 @@
+verbosity=1
+xcFunctional=PBE
+FDtype=4th
+[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=MD
+[MD]
+num_steps=500
+dt=40.
+thermostat=ON
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+nempty=68
+[Restart]
+output_level=4
+[DensityMatrix]
+solver=MVP
+nb_inner_it=100
+[ROM]
+stage=online_MVP
+[ROM.offline]
+basis_file=data/PinnedH2O_3DOF_orbitals_basis_2_2
+[ROM.basis]
+compare_md=false
+number_of_orbital_basis=34

src/Control.cc

@@ -1953,6 +1953,10 @@ void Control::setROMOptions(const boost::program_options::variables_map& vm)
             rom_pri_option.rom_stage = ROMStage::ONLINE;
         else if (str.compare("build") == 0)
             rom_pri_option.rom_stage = ROMStage::BUILD;
+        else if (str.compare("online_MVP") == 0)
+            rom_pri_option.rom_stage = ROMStage::ONLINE_MVP;
+        else if (str.compare("test_orbital") == 0)
+            rom_pri_option.rom_stage = ROMStage::TEST_ORBITAL;
         else if (str.compare("online_poisson") == 0)
             rom_pri_option.rom_stage = ROMStage::ONLINE_POISSON;
         else if (str.compare("test_poisson") == 0)

src/MGmol.cc

@@ -1442,6 +1442,33 @@ void MGmol<OrbitalsType>::getAtomicNumbers(std::vector<short>& an)
     ions_->getAtomicNumbers(an);
 }
 
+template <class OrbitalsType>
+void MGmol<OrbitalsType>::updateDMandEnergy(OrbitalsType& orbitals, Ions ions, double& eks)
+{
+    // initialize electronic density
+    rho_->update(orbitals);
+
+    // initialize potential
+    update_pot(ions);
+
+    // initialize projected matrices
+    updateHmatrix(orbitals, ions);
+    proj_matrices_->updateThetaAndHB();
+
+    // compute DM
+    std::shared_ptr<DMStrategy<OrbitalsType>> dm_strategy(
+        DMStrategyFactory<OrbitalsType,
+            dist_matrix::DistMatrix<double>>::create(comm_, os_, ions,
+            rho_.get(), energy_.get(), electrostat_.get(), this,
+            proj_matrices_.get(), &orbitals));
+
+    dm_strategy->update(orbitals);
+
+    // evaluate energy and forces
+    double ts = 0.;
+    eks = energy_->evaluateTotal(ts, proj_matrices_.get(), orbitals, 2, os_);
+}
+
 template <class OrbitalsType>
 double MGmol<OrbitalsType>::evaluateEnergyAndForces(
     const std::vector<double>& tau, const std::vector<short>& atnumbers,

src/MGmol.h

@@ -362,6 +362,7 @@ class MGmol : public MGmolInterface
     int save_orbital_snapshot(std::string file_path, OrbitalsType& orbitals);
     void project_orbital(std::string file_path, int rdim, OrbitalsType& orbitals);
 #endif
+    void updateDMandEnergy(OrbitalsType& orbitals, Ions ions, double& eks);
 };
 // Instantiate static variables here to avoid clang warnings
 template <class OrbitalsType>

src/md.cc

@@ -35,6 +35,11 @@
 #include "mgmol_Signal.h"
 #include "tools.h"
 
+#ifdef MGMOL_HAS_LIBROM
+#include "rom_workflows.h"
+#include "PinnedH2O.h"
+#endif
+
 #include <sstream>
 #include <string>
 #include <vector>
@@ -400,7 +405,14 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
     if (ct.restart_info < 3)
     {
         double eks = 0.;
-        quench(**orbitals, ions, ct.max_electronic_steps, 20, eks);
+        if (ct.getROMOptions().rom_stage == ROMStage::TEST_ORBITAL)
+        {
+            updateDMandEnergy(**orbitals, ions, eks);
+        }
+        else
+        {
+            quench(**orbitals, ions, ct.max_electronic_steps, 20, eks);
+        }
     }
 
     ct.max_changes_pot = 0;
@@ -431,7 +443,14 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
         bool last_move_is_small = true;
         do
         {
-            retval = quench(**orbitals, ions, ct.max_electronic_steps, 0, eks);
+            if (ct.getROMOptions().rom_stage == ROMStage::TEST_ORBITAL)
+            {
+                updateDMandEnergy(**orbitals, ions, eks);
+            }
+            else
+            {
+                retval = quench(**orbitals, ions, ct.max_electronic_steps, 0, eks);
+            }
 
             // update localization regions
             if (ct.adaptiveLRs())
@@ -495,7 +514,7 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
         force(**orbitals, ions);
 
 #ifdef MGMOL_HAS_LIBROM
-        if (ct.getROMOptions().num_orbbasis > 0)
+        if (ct.getROMOptions().rom_stage == ROMStage::TEST_ORBITAL)
         {
             if (onpe0)
             {

src/rom_Control.h

@@ -22,6 +22,8 @@ enum class ROMStage
     ONLINE,
     RESTORE,    // TODO(kevin): what stage is this?
     BUILD,
+    ONLINE_MVP,
+    TEST_ORBITAL,
     ONLINE_POISSON,
     TEST_POISSON,
     TEST_RHO,

src/tools/CMakeLists.txt

@@ -8,6 +8,7 @@ set(SOURCES mgmol_mpi_tools.cc
        random.cc 
        coloring.cc 
        SymmetricMatrix.cc
+       PinnedH2O.cc
 )
 
 add_library(mgmol_tools ${SOURCES})