Turn on MVP solver for nempty > 0 case

LLNL · Jan 22, 2025 · 4a1c0ef · 4a1c0ef
1 parent f33a8d9
commit 4a1c0ef
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Showing 2 changed files with 7 additions and 3 deletions.
diff --git a/tests/PinnedH2O_3DOF/mgmol_online.cfg b/tests/PinnedH2O_3DOF/mgmol_online.cfg
@@ -1,4 +1,4 @@
-verbosity=1
+verbosity=2
 xcFunctional=PBE
 FDtype=Mehrstellen
 [Mesh]
@@ -22,6 +22,7 @@ type=Berendsen
 temperature=1000.
 relax_time=800.
 [Quench]
+solver=PSD
 max_steps=100
 atol=1.e-8
 [Orbitals]
@@ -30,6 +31,9 @@ initial_width=2.
 nempty=32
 [Restart]
 output_level=4
+[DensityMatrix]
+solver=MVP
+nb_inner_it=20
 [ROM.offline]
 basis_file=data/PinnedH2O_3DOF_orbitals_basis_5_5
 [ROM.basis]

diff --git a/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc b/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc
@@ -149,12 +149,12 @@ int main(int argc, char** argv)
             nullptr);
 
         orbitals.set(ct.getROMOptions().basis_file, ct.numst); 
-        orbitals.computeGramAndInvS();
+        orbitals.orthonormalizeLoewdin();
 
         // set the iterative index to 1 to differentiate it from first instance
         // in MGmol initial() function. This is not very clean and could be
         // better designed, but works for now
-        orbitals.setIterativeIndex(1);
+        orbitals.setIterativeIndex(10);
 
         // set initial DM with uniform occupations
         projmatrices->setDMuniform(ct.getNelSpin(), 0);