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Reduce runtime of regtests, add missing regtests directories

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This commit is contained in:
Frederick Stein 2021-09-18 16:56:41 +02:00 • committed by Frederick Stein
parent e622fd9d51
commit 502f449b0a
36 changed files with 148 additions and 178 deletions
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4
tests/QS/regtest-debug-1/TEST_FILES
View file

@ -7,6 +7,6 @@ h2o_dipole.inp 86 1e-05
h2o_polar.inp 87 1e-05 0.164538039001E+02
h2o_pdip.inp 86 1e-05 0.961018561809E+00
h2o_periodic.inp 87 1e-05 0.139741440657E+02
h2o_gga.inp 87 1e-05 0.163373158129E+02
h2o_gapw.inp 87 1e-05 0.163449230086E+02
h2o_gga.inp 87 1e-05 0.165143521103E+02
h2o_gapw.inp 87 1e-05 0.170647717900E+02
#EOF

6
tests/QS/regtest-debug-1/h2o_gapw.inp
View file

@ -25,10 +25,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -43,7 +43,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD

6
tests/QS/regtest-debug-1/h2o_gga.inp
View file

@ -25,10 +25,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -43,7 +43,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD

4
tests/QS/regtest-debug-2/TEST_FILES
View file

@ -3,8 +3,8 @@
# 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
h2o_lri.inp 87 1e-05 0.216331245542E+02
h2o_pade_fd.inp 87 1e-05 0.164539007391E+02
h2o_lri.inp 87 1e-05 0.219139762139E+02
h2o_pade_fd.inp 87 1e-05 0.166348378051E+02
h2o_hfx.inp 87 1e-05 0.155040875037E+02
h2o_hfx_admm.inp 87 1e-05 0.151709407272E+02
#EOF

6
tests/QS/regtest-debug-2/h2o_lri.inp
View file

@ -27,10 +27,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-4
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -45,7 +45,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD

6
tests/QS/regtest-debug-2/h2o_pade_fd.inp
View file

@ -26,10 +26,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-5
&END
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-5
&END SCF
&XC
&XC_FUNCTIONAL PADE
@ -45,7 +45,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD

4
tests/QS/regtest-debug-3/TEST_FILES
View file

@ -3,6 +3,6 @@
# 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
h2o_pbe0.inp 87 1e-05 0.157066941183E+02
h2o_pbe0_admm.inp 87 1e-05 0.159060491447E+02
h2o_pbe0.inp 87 1e-05 0.154942790950E+02
h2o_pbe0_admm.inp 87 1e-05 0.159299388421E+02
#EOF

10
tests/QS/regtest-debug-3/h2o_pbe0.inp
View file

@ -15,6 +15,10 @@
METHOD GPW
EPS_DEFAULT 1.e-10
&END QS
&MGRID
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&EFIELD
&END
&SCF
@ -25,10 +29,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-5
&END
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-5
&END SCF
&XC
&XC_FUNCTIONAL PBE0
@ -47,7 +51,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD

14
tests/QS/regtest-debug-3/h2o_pbe0_admm.inp
View file

@ -23,6 +23,10 @@
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 150
REL_CUTOFF 30
&END MGRID
&EFIELD
&END
&SCF
@ -33,10 +37,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
&END
MAX_SCF 100
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
&END SCF
&XC
&XC_FUNCTIONAL PBE0
@ -56,7 +60,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD
@ -71,13 +75,13 @@
&KIND H
BASIS_SET DZV-GTH-PADE
# BASIS_SET AUX_FIT DZV-GTH-PADE
BASIS_SET AUX_FIT FIT3
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
# BASIS_SET AUX_FIT DZVP-GTH-PADE
BASIS_SET AUX_FIT FIT3
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS

13
tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp
View file

@ -16,16 +16,20 @@
UKS
MULTIPLICITY 2
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&POISSON
POISSON_SOLVER WAVELET
PERIODIC NONE
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -62,7 +66,8 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH

2
tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES
View file

@ -1,3 +1,3 @@
H2O_pbe_mp2.inp 11 4e-09 -17.498782649633270
CH_pbe_mp2.inp 11 4e-09 -7.571550498563155
CH_pbe_mp2.inp 11 4e-09 -7.566477296700439
#EOF

12
tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp
View file

@ -16,16 +16,16 @@
UKS
MULTIPLICITY 2
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
MAX_SCF 100
&END SCF
&XC
@ -44,8 +44,8 @@
&END
&INTEGRALS
&WFC_GPW
CUTOFF 50
REL_CUTOFF 20
CUTOFF 25
REL_CUTOFF 10
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END WFC_GPW
@ -61,7 +61,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 4.0 4.0 4.0
&END CELL
&KIND H
BASIS_SET DZVP-GTH

2
tests/QS/regtest-double-hybrid-grad/TEST_FILES
View file

@ -1,3 +1,3 @@
H2O_pbe_mp2.inp 11 4e-09 -17.498782653670656
CH_pbe_mp2.inp 11 4e-09 -7.571550498561366
CH_pbe_mp2.inp 11 4e-09 -7.494305861278315
#EOF

4
tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp
View file

@ -32,7 +32,7 @@
&END QS
&POISSON
POISSON_SOLVER WAVELET
PERIODIC XYZ
PERIODIC NONE
&END POISSON
&SCF
SCF_GUESS ATOMIC
@ -88,7 +88,7 @@
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC XYZ
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH

6
tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp
View file

@ -30,11 +30,11 @@
&END QS
&POISSON
POISSON_SOLVER WAVELET
PERIODIC XYZ
PERIODIC NONE
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -85,7 +85,7 @@
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC XYZ
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES
View file

@ -1,3 +1,3 @@
CH_grad_admm_default.inp 11 3e-08 -5.846358014461457
H2O_grad_admm_default.inp 11 3e-08 -16.967007387216288
CH_grad_admm_default.inp 11 3e-08 -5.868029710934223
H2O_grad_admm_default.inp 11 3e-08 -17.004795349291904
#EOF

8
tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp
View file

@ -36,7 +36,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-3
EPS_SCF 1.0E-2
MAX_SCF 100
&END SCF
&XC
@ -70,8 +70,8 @@
&WFC_GPW
CUTOFF 25
REL_CUTOFF 10
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
EPS_FILTER 1.0E-6
EPS_GRID 1.0E-6
&END WFC_GPW
&END INTEGRALS
MEMORY 1.00
@ -85,7 +85,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

2
tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp
View file

@ -84,7 +84,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

10
tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp
View file

@ -34,7 +34,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -45,7 +45,7 @@
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-6
EPS_SCHWARZ_FORCES 1.0E-5
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -59,13 +59,13 @@
EPS_CANONICAL 0.0001
FREE_HFX_BUFFER .FALSE.
&CPHF
EPS_CONV 1.0E-4
EPS_CONV 1.0E-2
MAX_ITER 10
&END
&END
&INTEGRALS
&WFC_GPW
CUTOFF 50
CUTOFF 35
REL_CUTOFF 10
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
@ -82,7 +82,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

4
tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp
View file

@ -65,7 +65,7 @@
&END
&INTEGRALS
&WFC_GPW
CUTOFF 50
CUTOFF 35
REL_CUTOFF 10
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
@ -82,7 +82,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

8
tests/QS/regtest-mp2-admm-grad/TEST_FILES
View file

@ -1,5 +1,5 @@
H2O_grad_admm_none.inp 11 3e-08 -16.958165609039703
CH_grad_admm_none.inp 11 3e-08 -5.844013177195620
H2O_grad_admm.inp 11 1e-08 -16.973669425876260
CH_grad_admm.inp 11 2e-08 -5.845041456001584
H2O_grad_admm_none.inp 11 3e-08 -16.859418653319167
CH_grad_admm_none.inp 11 3e-08 -5.846828570293429
H2O_grad_admm.inp 11 1e-08 -16.879784977560586
CH_grad_admm.inp 11 2e-08 -5.847426908150737
#EOF

13
tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp
View file

@ -1,16 +1,11 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
@ -83,12 +78,12 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

11
tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp
View file

@ -1,16 +1,11 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
@ -79,7 +74,7 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS

4
tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES
View file

@ -1,3 +1,3 @@
H2O_grad_admm_numerical.inp 11 3e-08 -16.967503911550889
CH_grad_admm_numerical.inp 11 3e-08 -5.738394807548316
H2O_grad_admm_numerical.inp 31 1e-05 1.20968974361E+01
CH_grad_admm_numerical.inp 31 1e-05 -1.25961388650E+01
#EOF

23
tests/QS/regtest-mp2-admm-stress/CH_grad_admm.inp → tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp
View file

@ -1,16 +1,11 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PROJECT CH_stress_admm
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
@ -36,7 +31,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -47,7 +42,7 @@
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-6
EPS_SCHWARZ_FORCES 1.0E-4
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -70,8 +65,8 @@
&WFC_GPW
CUTOFF 25
REL_CUTOFF 10
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
EPS_FILTER 1.0E-6
EPS_GRID 1.0E-6
&END WFC_GPW
&END INTEGRALS
MEMORY 1.00
@ -80,12 +75,12 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 5.0 5.0 5.0
PERIODIC XYZ
&END CELL
&KIND H

16
tests/QS/regtest-mp2-admm-stress/CH_grad_admm_none.inp → tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp
View file

@ -1,14 +1,8 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PROJECT CH_stress_admm_none
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -24,7 +18,7 @@
EXCH_CORRECTION_FUNC NONE
&END
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
@ -37,7 +31,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -81,7 +75,7 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS

19
tests/QS/regtest-mp2-admm-stress/H2O_grad_admm.inp → tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp
View file

@ -1,16 +1,11 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PROJECT H2O_stress_admm
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
@ -34,7 +29,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
MAX_SCF 100
&END SCF
&XC
@ -45,7 +40,7 @@
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-6
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -59,7 +54,7 @@
EPS_CANONICAL 0.0001
FREE_HFX_BUFFER .FALSE.
&CPHF
EPS_CONV 1.0E-6
EPS_CONV 1.0E-4
MAX_ITER 10
&END
&END
@ -77,7 +72,7 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS

24
tests/QS/regtest-mp2-admm-stress/H2O_grad_admm_none.inp → tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp
View file

@ -1,14 +1,8 @@
&GLOBAL
PROJECT GRAD_H2O_gpw_admm_none
PROJECT H2O_stress_admm_none
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -27,7 +21,7 @@
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&POISSON
POISSON_SOLVER WAVELET
@ -35,7 +29,7 @@
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
MAX_SCF 100
&END SCF
&XC
@ -46,7 +40,7 @@
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-6
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -60,7 +54,7 @@
EPS_CANONICAL 0.0001
FREE_HFX_BUFFER .FALSE.
&CPHF
EPS_CONV 1.0E-6
EPS_CONV 1.0E-4
MAX_ITER 10
&END
&END
@ -78,7 +72,7 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS
@ -89,13 +83,13 @@
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
BASIS_SET AUX_FIT FIT3
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
BASIS_SET AUX_FIT FIT3
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-HF-q6
&END KIND
&COORD

8
tests/QS/regtest-mp2-admm-stress/TEST_FILES
View file

@ -1,5 +1,5 @@
H2O_grad_admm_none.inp 11 3e-08 -16.817072816421426
CH_grad_admm_none.inp 11 6e-08 -5.849673308292491
H2O_grad_admm.inp 11 1e-08 -16.874006099848796
CH_grad_admm.inp 11 2e-08 -5.845135126003937
H2O_stress_admm_none.inp 31 1e-05 -8.79387492676E+00
CH_stress_admm_none.inp 31 1e-05 -3.60942616841E+00
H2O_stress_admm.inp 31 1e-05 -9.35749575951E+00
CH_stress_admm.inp 31 1e-05 -3.52130924779E+00
#EOF

18
tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp
View file

@ -16,16 +16,16 @@
UKS
MULTIPLICITY 2
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -35,8 +35,8 @@
FRACTION 1.0000000
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-6
EPS_SCHWARZ_FORCES 1.0E-6
EPS_SCHWARZ 1.0E-5
EPS_SCHWARZ_FORCES 1.0E-5
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -50,7 +50,7 @@
EPS_CANONICAL 0.0001
FREE_HFX_BUFFER .TRUE.
&CPHF
EPS_CONV 1.0E-4
EPS_CONV 1.0E-3
MAX_ITER 10
&END
&END
@ -68,8 +68,8 @@
OMEGA 2.0
&END INTERACTION_POTENTIAL
&WFC_GPW
CUTOFF 50
REL_CUTOFF 20
CUTOFF 30
REL_CUTOFF 10
EPS_GRID 1.0E-6
EPS_FILTER 1.0E-6
&END WFC_GPW
@ -85,7 +85,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 6.0 6.0 6.0
&END CELL
&KIND H
BASIS_SET DZVP-GTH

2
tests/QS/regtest-mp2-lr-grad/TEST_FILES
View file

@ -1,5 +1,5 @@
H2O_mp2_lr.inp 11 4e-08 -16.928059662351437
H2O_mp2_lr_mme.inp 11 4e-08 -16.852688077184180
CH_mp2_lr.inp 11 6e-08 -7.155735688769298
CH_mp2_lr.inp 11 6e-08 -7.102688886594847
H2O_mp2_lr_Coulomb_metric.inp 0
#EOF

13
tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp
View file

@ -1,13 +1,8 @@
&GLOBAL
PROJECT CH_mp2_lr
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -37,7 +32,7 @@
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-5
EPS_SCHWARZ_FORCES 1.0E-5
EPS_SCHWARZ_FORCES 1.0E-4
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -81,8 +76,8 @@
&END XC
&END DFT
&PRINT
&FORCES
&END
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&SUBSYS
&CELL

11
tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp
View file

@ -1,13 +1,8 @@
&GLOBAL
PROJECT H2O_mp2_lr
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -15,7 +10,7 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
@ -24,7 +19,7 @@
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC

19
tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp
View file

@ -1,13 +1,8 @@
&GLOBAL
PROJECT H2O_mp2_lr
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -15,16 +10,16 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
EPS_SCF 1.0E-4
MAX_SCF 100
&END SCF
&XC
@ -34,8 +29,8 @@
FRACTION 1.0000000
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-6
EPS_SCHWARZ_FORCES 1.0E-6
EPS_SCHWARZ 1.0E-5
EPS_SCHWARZ_FORCES 1.0E-5
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
@ -78,7 +73,7 @@
&END XC
&END DFT
&PRINT
&FORCES
&STRESS_TENSOR
&END
&END
&SUBSYS

6
tests/QS/regtest-mp2-lr-stress/TEST_FILES
View file

@ -1,4 +1,4 @@
H2O_mp2_lr.inp 11 9e-09 -16.935017222658953
CH_mp2_lr.inp 11 3e-07 -7.154439637328625
H2O_mp2_lr_Coulomb_metric.inp 11 5e-09 -16.935022634198972
H2O_mp2_lr.inp 31 2e-05 -9.32626734433E+00
CH_mp2_lr.inp 31 2e-05 -5.76778050488E+00
H2O_mp2_lr_Coulomb_metric.inp 31 2e-05 -9.32473681187E+00
#EOF

4
tests/TEST_DIRS
View file

@ -3,6 +3,10 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-mp2-admm-stress-numer libint
QS/regtest-mp2-admm-grad-numer libint
QS/regtest-double-hybrid-stress-numer libint
QS/regtest-double-hybrid-grad-numer libint
QS/regtest-mp2-admm-stress libint
QS/regtest-mp2-lr-grad libint
QS/regtest-mp2-lr-stress libint