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EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)

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fbelle 2023-03-10 15:50:19 +01:00 • committed by GitHub
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61
tests/QS/regtest-dcdft-force/N2_t17.inp Normal file
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@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-12
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
ADDED_MOS 5
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

61
tests/QS/regtest-dcdft-force/N2_t18.inp Normal file
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@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-12
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
ADDED_MOS 5
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

4
tests/QS/regtest-dcdft-force/TEST_FILES
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@ -34,4 +34,8 @@ N2_t14.inp 11 1e-12
N2_t15.inp 11 1e-12 -19.894462675351377
# HFX-ADMM-DEFAULT - PBE AO solver
N2_t16.inp 11 1e-12 -19.894473078176457
# LDA - PBE | ADDED_MOS MO solver
N2_t17.inp 11 2e-11 -19.917073388683157
# LDA - PBE | ADDED_MOS AO solver
N2_t18.inp 11 2e-11 -19.917073435881086
#EOF

61
tests/QS/regtest-ec-force/N2_t15.inp Normal file
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@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
ADDED_MOS 5
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

61
tests/QS/regtest-ec-force/N2_t16.inp Normal file
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@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
ADDED_MOS 5
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

4
tests/QS/regtest-ec-force/TEST_FILES
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@ -32,4 +32,8 @@ N2_t12.inp 11 1e-12
N2_t13.inp 11 1e-12 -19.903137808157719
# PBE0-ADMM-DEFAULT - PBE w/ Harris basis
N2_t14.inp 11 5e-10 -19.927232210625430
# PADE - PBE | ADDED_MOS MO solver
N2_t15.inp 11 2e-11 -19.918432714159358
# PADE - PBE | ADDED_MOS AO solver
N2_t16.inp 11 2e-11 -19.918432696987356
#EOF