From ec6b69354fe592d13c7a0b265e1d953c940a67c6 Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" Date: Sat, 26 Jun 2021 12:06:19 +0300 Subject: [PATCH] Update MN12-L and MN12L TD-DFT tests: increase grid for more numerically stable results (previous commit increases only TD grid) --- .../rtddft-Be-MN12-L-energy.inp | 2 +- .../rtddft-Be-MN12-L-energy.json | 30 +++++++++---------- .../rtddft-Be-MN12L-energy.inp | 4 +-- .../rtddft-Be-MN12L-energy.json | 26 ++++++++-------- 4 files changed, 31 insertions(+), 31 deletions(-) diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.inp b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.inp index 911e7ab..41d7642 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.inp +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.inp @@ -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 diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.json b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.json index 617d17c..6939bcb 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.json +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12-L-energy.json @@ -12,7 +12,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ONE ELECTRON ENERGY", - "value": "-19.0694614653", + "value": "-19.0702926069", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -20,7 +20,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TWO ELECTRON ENERGY", - "value": "4.3911745053", + "value": "4.3920712017", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -36,7 +36,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL ENERGY", - "value": "-14.6782869600", + "value": "-14.6782214052", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -52,7 +52,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ELECTRON-ELECTRON POTENTIAL ENERGY", - "value": "4.3911745053", + "value": "4.3920712017", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -60,7 +60,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "NUCLEUS-ELECTRON POTENTIAL ENERGY", - "value": "-33.6575051073", + "value": "-33.6591408345", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -68,7 +68,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL POTENTIAL ENERGY", - "value": "-29.2663306020", + "value": "-29.2670696329", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -76,7 +76,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL KINETIC ENERGY", - "value": "14.5880436420", + "value": "14.5888482276", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -84,7 +84,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "VIRIAL RATIO (V/T)", - "value": "2.0061861152", + "value": "2.0061261298", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -92,7 +92,7 @@ { "header": "SELF-CONSISTENT FIELD ENERGY", "name": "FINAL SCF ENERGY", - "value": "-14.6782869600", + "value": "-14.6782214052", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -100,7 +100,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -2", - "value": "4.624346", + "value": "4.639219", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -108,7 +108,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -1", - "value": "4.624346", + "value": "4.639220", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -124,7 +124,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 1", - "value": "4.624346", + "value": "4.639219", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -132,7 +132,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 2", - "value": "4.624346", + "value": "4.639220", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -140,7 +140,7 @@ { "header": "TDDFT", "name": "OSCILLATOR STRENGTH : TRANSITION 1", - "value": "0.417703", + "value": "0.420018", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -148,7 +148,7 @@ { "header": "TDDFT", "name": "OSCILLATOR STRENGTH : TRANSITION 2", - "value": "0.417702", + "value": "0.420018", "type": "float", "precision": 6, "tolerance": 0.0005 diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.inp b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.inp index 6338b83..81311ab 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.inp +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-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-MN12L-energy.json b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.json index 866c83c..7ceaeff 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.json +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MN12L-energy.json @@ -12,7 +12,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ONE ELECTRON ENERGY", - "value": "-19.0702945256", + "value": "-19.0702926069", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -20,7 +20,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TWO ELECTRON ENERGY", - "value": "4.3920731205", + "value": "4.3920712017", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -36,7 +36,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL ENERGY", - "value": "-14.6782214051", + "value": "-14.6782214052", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -52,7 +52,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ELECTRON-ELECTRON POTENTIAL ENERGY", - "value": "4.3920731205", + "value": "4.3920712017", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -60,7 +60,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "NUCLEUS-ELECTRON POTENTIAL ENERGY", - "value": "-33.6591520476", + "value": "-33.6591408345", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -68,7 +68,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL POTENTIAL ENERGY", - "value": "-29.2670789271", + "value": "-29.2670696329", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -76,7 +76,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL KINETIC ENERGY", - "value": "14.5888575220", + "value": "14.5888482276", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -84,7 +84,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "VIRIAL RATIO (V/T)", - "value": "2.0061254888", + "value": "2.0061261298", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -92,7 +92,7 @@ { "header": "SELF-CONSISTENT FIELD ENERGY", "name": "FINAL SCF ENERGY", - "value": "-14.6782214051", + "value": "-14.6782214052", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -100,7 +100,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -2", - "value": "4.639217", + "value": "4.639219", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -108,7 +108,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -1", - "value": "4.639218", + "value": "4.639220", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -124,7 +124,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 1", - "value": "4.639217", + "value": "4.639219", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -132,7 +132,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 2", - "value": "4.639218", + "value": "4.639220", "type": "float", "precision": 6, "tolerance": 0.0005