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fix regtests

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svn-origin-rev: 17907
This commit is contained in:
Jan Wilhelm 2017-05-18 13:33:49 +00:00
parent 6f6c423814
commit 79d59a7f56
20 changed files with 6083 additions and 0 deletions
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39
tests/ATOM/regtest-pseudo/ecp3.inp Normal file
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&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT Rn
RUN_TYPE ENERGY
ELECTRON_CONFIGURATION CORE 6s2 6p6
CORE [Xe] 4f14 5d10
MAX_ANGULAR_MOMENTUM 4
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 100
EPS_SCF 1.e-6
&END
&PRINT
&POTENTIAL
&END POTENTIAL
&SEPARABLE_GAUSSIAN_PSEUDO
&END
&END PRINT
&POTENTIAL
PSEUDO_TYPE ECP
POTENTIAL_NAME Stuttgart_RLC_ECP
POTENTIAL_FILE_NAME ECP_POTENTIALS
&END POTENTIAL
&END ATOM

11
tests/QS/regtest-gw-ic-model/HCCH.xyz Normal file
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8
H 0.0 0.0 0.0
C 1.06 0.0 0.0
C 2.26 0.0 0.0
H 3.32 0.0 0.0
HG 0.0 0.0 -3.0
CG 1.06 0.0 -3.0
CG 2.26 0.0 -3.0
HG 3.32 0.0 -3.0

115
tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp Normal file
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&GLOBAL
PROJECT RI_RPA_H2O_minimax
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&QS
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&OT
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 50
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
METHOD RI_RPA_GPW
&WFC_GPW
! normally, this EPS_FILTER controls the accuracy and
! the time for the cubic_scaling RPA calculation
EPS_FILTER 1.0E-6
&END
ERI_METHOD OS
RI OVERLAP
&RI_RPA
RPA_NUM_QUAD_POINTS 20
IM_TIME
&IM_TIME
GW
&END
MINIMAX
&RI_G0W0
CORR_MOS_OCC 4
CORR_MOS_VIRT 5
PRINT_GW_DETAILS
RI OVERLAP
IC
&IC
OPTIMIZE_HOMO_LUMO FALSE
&END
&END
&END RI_RPA
MEMORY 200.
NUMBER_PROC 1
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 9.0 6.0 9.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND HG
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
GHOST TRUE
ELEMENT H
&END KIND
&KIND CG
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
GHOST TRUE
ELEMENT C
&END KIND
&TOPOLOGY
COORD_FILE_NAME HCCH.xyz
COORD_FILE_FORMAT xyz
&CENTER_COORDINATES
&END
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

116
tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp Normal file
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&GLOBAL
PROJECT RI_RPA_H2O_minimax
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&QS
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&OT
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 50
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
METHOD RI_RPA_GPW
&WFC_GPW
! normally, this EPS_FILTER controls the accuracy and
! the time for the cubic_scaling RPA calculation
EPS_FILTER 1.0E-6
&END
ERI_METHOD OS
RI OVERLAP
&RI_RPA
RPA_NUM_QUAD_POINTS 20
IM_TIME
&IM_TIME
GW
&END
MINIMAX
&RI_G0W0
CORR_MOS_OCC 4
CORR_MOS_VIRT 5
PRINT_GW_DETAILS
RI OVERLAP
IC
&IC
OPTIMIZE_HOMO_LUMO
GW_EIGENVALUES -5.0 -5.0 -5.0 -5.0 1.0 1.0 1.0 1.0 1.0
&END
&END
&END RI_RPA
MEMORY 200.
NUMBER_PROC 1
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 9.0 6.0 9.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND HG
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
GHOST TRUE
ELEMENT H
&END KIND
&KIND CG
BASIS_SET DZVP-GTH
RI_AUX_BASIS_SET RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
GHOST TRUE
ELEMENT C
&END KIND
&TOPOLOGY
COORD_FILE_NAME HCCH.xyz
COORD_FILE_FORMAT xyz
&CENTER_COORDINATES
&END
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

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tests/QS/regtest-gw-ic-model/TEST_FILES Normal file
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IC_no_wf_update.inp 80 1e-4 2.40
IC_wavefunction_update.inp 81 1e-4 -2.50
#EOF

0
tests/QS/regtest-gw-ic-model/TEST_FILES_RESET Normal file
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1961
tests/QS/regtest-kind/C.pbe-hgh.UPF Normal file
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1237
tests/QS/regtest-kind/H.pbe-hgh.UPF Normal file
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48
tests/QS/regtest-kind/H2_upf.inp Normal file
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&GLOBAL
PROJECT H2
RUN_TYPE energy
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 20
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
H 0.0000000000 0.0000000000 0.0000000000
H 0.7200000000 0.0000000000 0.0000000000
&END COORD
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL UPF H.pbe-hgh.UPF
&END KIND
&END SUBSYS
&END FORCE_EVAL

1996
tests/QS/regtest-kind/O.pbe-hgh.UPF Normal file
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16
tests/QS/regtest-kind/TEST_FILES Normal file
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# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
ch2o_1.inp 1 3e-13 -22.566443355725031
ch2o_2.inp 1 3e-13 -22.566443355725031
ch2o_3.inp 1 3e-13 -59.936031283964795
ch2o_4.inp 1 3e-13 -59.936031283964795
ch2o_5.inp 1 3e-13 -22.566443355725031
ch2o_6.inp 1 3e-13 -59.936031283964795
ch2o_7.inp 1 3e-13 -22.566443355725031
ch2o_8.inp 1 3e-13 -22.566443355725031
ch2o_9.inp 1 3e-13 -22.566443355725031
H2_upf.inp 1 3e-13 -1.135018770048071
#EOF

59
tests/QS/regtest-kind/ch2o_1.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

60
tests/QS/regtest-kind/ch2o_2.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL_FILE_NAME GTH_POTENTIALS
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

59
tests/QS/regtest-kind/ch2o_3.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL ALL
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL

64
tests/QS/regtest-kind/ch2o_4.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL_TYPE ALL
&POTENTIAL
4 4 0
0.24762086 0
&END POTENTIAL
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL_FILE_NAME ALL_POTENTIALS
POTENTIAL ALL
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL

52
tests/QS/regtest-kind/ch2o_5.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND DEFAULT
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL

51
tests/QS/regtest-kind/ch2o_6.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND DEFAULT
BASIS_SET aug-TZV2P-GTH
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL

56
tests/QS/regtest-kind/ch2o_7.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND DEFAULT
BASIS_SET aug-TZV2P-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL_FILE_NAME GTH_POTENTIALS
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL

65
tests/QS/regtest-kind/ch2o_8.inp Normal file
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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL_FILE_NAME GTH_POTENTIALS
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL_TYPE GTH
&POTENTIAL
1
0.20000000 2 -4.17890044 0.72446331
0
&END POTENTIAL
&END KIND
&END SUBSYS
&END FORCE_EVAL

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&GLOBAL
PROJECT ch2o
RUN_TYPE energy
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
&MGRID
CUTOFF 100
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
MAX_SCF 1
EPS_SCF 1e-7
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.9588431900 1.1234806613 1.8643358699
C 1.0045827842 1.0372747429 0.6713062328
H 1.0304990091 1.9328340670 0.0202209074
H 1.0234151411 0.0574091066 0.1554705073
&END COORD
&KIND O
BASIS_SET aug-TZV2P-GTH
POTENTIAL_TYPE GTH
&POTENTIAL
2 4
0.24455430 2 -16.66721480 2.48731132
1
0.22095592 1 18.33745811
&END POTENTIAL
&END KIND
&KIND C
BASIS_SET aug-TZV2P-GTH
POTENTIAL_TYPE GTH
&POTENTIAL
2 2
0.33847124 2 -8.80367398 1.33921085
1
0.30257575 1 9.62248665
&END POTENTIAL
&END KIND
&KIND H
BASIS_SET aug-TZV2P-GTH
POTENTIAL_TYPE GTH
&POTENTIAL
1
0.20000000 2 -4.17890044 0.72446331
0
&END POTENTIAL
&END KIND
&END SUBSYS
&END FORCE_EVAL