Update sparsity pattern

dftfeDevelopers · Feb 13, 2024 · 46be03a · 46be03a
1 parent ec58e9f
commit 46be03a
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Showing 2 changed files with 12 additions and 13 deletions.
diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -1442,8 +1442,7 @@ namespace dftfe
  MPI_Barrier(d_mpiCommParent);
  init_pseudo = MPI_Wtime();
 
- initPseudoPotentialAll(d_dftParamsPtr->floatingNuclearCharges ? true :
- false);
+ initPseudoPotentialAll();
 
  MPI_Barrier(d_mpiCommParent);
  init_pseudo = MPI_Wtime() - init_pseudo;

diff --git a/tests/dft/pseudopotential/real/nitrogenMolecule_02.mpirun=10.output b/tests/dft/pseudopotential/real/nitrogenMolecule_02.mpirun=10.output
@@ -63,12 +63,12 @@ SCF iterations converged to the specified tolerance after: 9 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -19.90165650
+ Total energy: -19.90165611
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.043017,0.000000,0.000000
-AtomId 1: 0.043019,0.000000,0.000000
+AtomId 0: 0.043016,0.000000,0.000000
+AtomId 1: 0.043018,0.000000,0.000000
 --------------------------------------------------------------------------------------------
 
 Finite element mesh information
@@ -89,12 +89,12 @@ SCF iterations converged to the specified tolerance after: 8 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -19.90269941
+ Total energy: -19.90269981
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.080319,0.000000,0.000000
-AtomId 1: 0.080319,0.000000,0.000000
+AtomId 0: 0.080316,0.000000,0.000000
+AtomId 1: 0.080317,0.000000,0.000000
 --------------------------------------------------------------------------------------------
 
 Finite element mesh information
@@ -115,12 +115,12 @@ SCF iterations converged to the specified tolerance after: 9 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -19.89838187
+ Total energy: -19.89838181
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.088664,0.000000,0.000000
-AtomId 1: 0.088664,0.000000,0.000000
+AtomId 0: 0.088662,0.000000,0.000000
+AtomId 1: 0.088663,0.000000,0.000000
 --------------------------------------------------------------------------------------------
 
 Finite element mesh information
@@ -141,10 +141,10 @@ SCF iterations converged to the specified tolerance after: 8 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -19.90290962
+ Total energy: -19.90290922
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.009384,0.000000,0.000000
+AtomId 0: 0.009383,0.000000,0.000000
 AtomId 1: 0.009383,0.000000,0.000000
 --------------------------------------------------------------------------------------------