Merge branch 'DM_driver_print_force' into ROM-PinnedH2O-3DOF

LLNL · Jan 23, 2025 · 1340d30 · 1340d30
2 parents 4a1c0ef + 3f18631
commit 1340d30
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Showing 4 changed files with 5 additions and 7 deletions.
diff --git a/src/DensityMatrix.cc b/src/DensityMatrix.cc
@@ -43,10 +43,6 @@ DensityMatrix<MatrixType>::DensityMatrix(const int ndim)
 {
     assert(ndim > 0);
 
-    occ_uptodate_ = false;
-    stripped_     = false;
-    uniform_occ_  = false;
-
     MGmol_MPI& mmpi     = *(MGmol_MPI::instance());
     orbital_occupation_ = mmpi.nspin() > 1 ? 1. : 2.;
 

diff --git a/src/MGmol.cc b/src/MGmol.cc
@@ -1511,6 +1511,8 @@ double MGmol<OrbitalsType>::evaluateDMandEnergyAndForces(Orbitals* orbitals,
 
     force(*dorbitals, *ions_);
 
+    ions_->getForces(forces);
+
     return eks;
 }
 

diff --git a/tests/PinnedH2O_3DOF/job.online b/tests/PinnedH2O_3DOF/job.online
@@ -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.cfg
 

diff --git a/tests/PinnedH2O_3DOF/mgmol_online.cfg b/tests/PinnedH2O_3DOF/mgmol_online.cfg
@@ -28,7 +28,7 @@ atol=1.e-8
 [Orbitals]
 initial_type=Random
 initial_width=2.
-nempty=32
+nempty=500
 [Restart]
 output_level=4
 [DensityMatrix]
@@ -38,4 +38,4 @@ nb_inner_it=20
 basis_file=data/PinnedH2O_3DOF_orbitals_basis_5_5
 [ROM.basis]
 compare_md=false
-number_of_orbital_basis=36
+number_of_orbital_basis=504
-Original file line number
+Diff line change
@@ Expand Up @@
         force(*dorbitals, *ions_);
+        ions_->getForces(forces);
         return eks;
     }
@@ Expand Down @@