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Update MN12-L and MN12L TD-DFT tests: increase grid for more numerica…
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…lly stable results (previous commit increases only TD grid)
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@foxtran
foxtran committed Jun 26, 2021
1 parent db06a53 commit ec6b693
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Showing 4 changed files with 31 additions and 31 deletions.
2 changes: 1 addition & 1 deletion dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.inp
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Expand Up @@ -8,7 +8,7 @@
$SCF DIIS=.TRUE. $END
$SCF SOSCF=.FALSE. $END
$STATPT NSTEP=100 OPTTOL=1D-7 $END
$DFT NRAD=50 NLEB=974 $END
$DFT NRAD=500 NLEB=974 $END
$TDDFT NRAD=500 NLEB=974 NSTATE=2 $END
$DATA
Berillium atom
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30 changes: 15 additions & 15 deletions dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.json
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Expand Up @@ -12,15 +12,15 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "ONE ELECTRON ENERGY",
"value": "-19.0694614653",
"value": "-19.0702926069",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TWO ELECTRON ENERGY",
"value": "4.3911745053",
"value": "4.3920712017",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
Expand All @@ -36,7 +36,7 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL ENERGY",
"value": "-14.6782869600",
"value": "-14.6782214052",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
Expand All @@ -52,63 +52,63 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "ELECTRON-ELECTRON POTENTIAL ENERGY",
"value": "4.3911745053",
"value": "4.3920712017",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "NUCLEUS-ELECTRON POTENTIAL ENERGY",
"value": "-33.6575051073",
"value": "-33.6591408345",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL POTENTIAL ENERGY",
"value": "-29.2663306020",
"value": "-29.2670696329",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL KINETIC ENERGY",
"value": "14.5880436420",
"value": "14.5888482276",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "VIRIAL RATIO (V/T)",
"value": "2.0061861152",
"value": "2.0061261298",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "SELF-CONSISTENT FIELD ENERGY",
"name": "FINAL SCF ENERGY",
"value": "-14.6782869600",
"value": "-14.6782214052",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "STATE ENERGIES",
"name": "ENERGY : STATE -2",
"value": "4.624346",
"value": "4.639219",
"type": "float",
"precision": 6,
"tolerance": 0.0005
},
{
"header": "STATE ENERGIES",
"name": "ENERGY : STATE -1",
"value": "4.624346",
"value": "4.639220",
"type": "float",
"precision": 6,
"tolerance": 0.0005
Expand All @@ -124,31 +124,31 @@
{
"header": "TDDFT",
"name": "ENERGY : TRANSITION 1",
"value": "4.624346",
"value": "4.639219",
"type": "float",
"precision": 6,
"tolerance": 0.0005
},
{
"header": "TDDFT",
"name": "ENERGY : TRANSITION 2",
"value": "4.624346",
"value": "4.639220",
"type": "float",
"precision": 6,
"tolerance": 0.0005
},
{
"header": "TDDFT",
"name": "OSCILLATOR STRENGTH : TRANSITION 1",
"value": "0.417703",
"value": "0.420018",
"type": "float",
"precision": 6,
"tolerance": 0.0005
},
{
"header": "TDDFT",
"name": "OSCILLATOR STRENGTH : TRANSITION 2",
"value": "0.417702",
"value": "0.420018",
"type": "float",
"precision": 6,
"tolerance": 0.0005
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4 changes: 2 additions & 2 deletions dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.inp
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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26 changes: 13 additions & 13 deletions dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.json
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Expand Up @@ -12,15 +12,15 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "ONE ELECTRON ENERGY",
"value": "-19.0702945256",
"value": "-19.0702926069",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TWO ELECTRON ENERGY",
"value": "4.3920731205",
"value": "4.3920712017",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
Expand All @@ -36,7 +36,7 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL ENERGY",
"value": "-14.6782214051",
"value": "-14.6782214052",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
Expand All @@ -52,63 +52,63 @@
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "ELECTRON-ELECTRON POTENTIAL ENERGY",
"value": "4.3920731205",
"value": "4.3920712017",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "NUCLEUS-ELECTRON POTENTIAL ENERGY",
"value": "-33.6591520476",
"value": "-33.6591408345",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL POTENTIAL ENERGY",
"value": "-29.2670789271",
"value": "-29.2670696329",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "TOTAL KINETIC ENERGY",
"value": "14.5888575220",
"value": "14.5888482276",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "WAVEFUNCTION PROPERTIES",
"name": "VIRIAL RATIO (V/T)",
"value": "2.0061254888",
"value": "2.0061261298",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "SELF-CONSISTENT FIELD ENERGY",
"name": "FINAL SCF ENERGY",
"value": "-14.6782214051",
"value": "-14.6782214052",
"type": "float",
"precision": 10,
"tolerance": 7.5e-07
},
{
"header": "STATE ENERGIES",
"name": "ENERGY : STATE -2",
"value": "4.639217",
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"type": "float",
"precision": 6,
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},
{
"header": "STATE ENERGIES",
"name": "ENERGY : STATE -1",
"value": "4.639218",
"value": "4.639220",
"type": "float",
"precision": 6,
"tolerance": 0.0005
Expand All @@ -124,15 +124,15 @@
{
"header": "TDDFT",
"name": "ENERGY : TRANSITION 1",
"value": "4.639217",
"value": "4.639219",
"type": "float",
"precision": 6,
"tolerance": 0.0005
},
{
"header": "TDDFT",
"name": "ENERGY : TRANSITION 2",
"value": "4.639218",
"value": "4.639220",
"type": "float",
"precision": 6,
"tolerance": 0.0005
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