Stabilize rtddft-Be-MVSB test

gms-bbg · Jul 5, 2021 · e694b3d · e694b3d
1 parent ec6b693
commit e694b3d
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Showing 2 changed files with 17 additions and 17 deletions.
diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp
@@ -8,8 +8,8 @@
  $SCF DIIS=.TRUE.                                    $END
  $SCF SOSCF=.FALSE.                                  $END
  $STATPT NSTEP=100 OPTTOL=1D-7                       $END
- $DFT NRAD=300 NLEB=974                              $END
- $TDDFT NRAD=300 NLEB=974 NSTATE=2                   $END
+ $DFT NRAD=500 NLEB=974                              $END
+ $TDDFT NRAD=500 NLEB=974 NSTATE=2                   $END
  $DATA
  Berillium atom
 C1

diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json
@@ -12,15 +12,15 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "ONE ELECTRON ENERGY",
-      "value": "-19.1060717378",
+      "value": "-19.1133364770",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TWO ELECTRON ENERGY",
-      "value": "4.4293903650",
+      "value": "4.4377578157",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -36,7 +36,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL ENERGY",
-      "value": "-14.6766813728",
+      "value": "-14.6755786613",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -52,63 +52,63 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "ELECTRON-ELECTRON POTENTIAL ENERGY",
-      "value": "4.4293903650",
+      "value": "4.4377578157",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "NUCLEUS-ELECTRON POTENTIAL ENERGY",
-      "value": "-33.6945167869",
+      "value": "-33.7026423023",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL POTENTIAL ENERGY",
-      "value": "-29.2651264219",
+      "value": "-29.2648844866",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL KINETIC ENERGY",
-      "value": "14.5884450491",
+      "value": "14.5893058252",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "VIRIAL RATIO (V/T)",
-      "value": "2.0060483707",
+      "value": "2.0059134298",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "SELF-CONSISTENT FIELD ENERGY",
       "name": "FINAL SCF ENERGY",
-      "value": "-14.6766813728",
+      "value": "-14.6755786613",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
     },
     {
       "header": "STATE ENERGIES",
       "name": "ENERGY : STATE -2",
-      "value": "4.780368",
+      "value": "7.484229",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
     },
     {
       "header": "STATE ENERGIES",
       "name": "ENERGY : STATE -1",
-      "value": "4.780368",
+      "value": "7.484230",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -124,31 +124,31 @@
     {
       "header": "TDDFT",
       "name": "ENERGY : TRANSITION 1",
-      "value": "4.780368",
+      "value": "7.484229",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
     },
     {
       "header": "TDDFT",
       "name": "ENERGY : TRANSITION 2",
-      "value": "4.780368",
+      "value": "7.484230",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
     },
     {
       "header": "TDDFT",
       "name": "OSCILLATOR STRENGTH : TRANSITION 1",
-      "value": "0.418528",
+      "value": "0.132934",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
     },
     {
       "header": "TDDFT",
       "name": "OSCILLATOR STRENGTH : TRANSITION 2",
-      "value": "0.418528",
+      "value": "0.132934",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005