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Accelerate more tests

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This commit is contained in:
Frederick Stein 2023-01-19 16:16:52 +01:00 • committed by Frederick Stein
parent 10ddac453a
commit 0ea91c6b73
6 changed files with 56 additions and 88 deletions
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8
tests/QS/regtest-debug-7/TEST_FILES
View file

@ -7,13 +7,13 @@ ch2o_gapw_t1.inp 87 1e-05
ch2o_gapw_t2.inp 87 1e-05 0.523034637680E+02
ch2o_gapw_t3.inp 87 1e-05 0.514019909196E+02
ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02
ch2o_gapw_t5.inp 87 1e-05 0.510993992202E+02
ch2o_gapw_t6.inp 87 1e-05 0.560991029797E+02
h2o_gapw_t5.inp 87 1e-05 0.107325591393E+02
h2o_gapw_t6.inp 87 1e-05 0.154795414458E+02
h2o_gapw_t7.inp 87 1e-05 0.999033988860E+01
ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02
ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02
ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02
ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02
ch2o_gapw_xc_t5.inp 87 1e-05 0.510955039506E+02
h2o_gapw_xc_t6.inp 87 1e-05 0.993781535670E+01
h2o_gapw_xc_t5.inp 87 1e-05 0.108004306906E+02
h2o_gapw_xc_t6.inp 87 1e-05 0.993781535670E+01
#EOF

26
tests/QS/regtest-debug-7/ch2o_gapw_t5.inp → tests/QS/regtest-debug-7/h2o_gapw_t5.inp
View file

@ -3,7 +3,7 @@
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
EPS 1.e-5
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
@ -15,7 +15,7 @@
BASIS_SET_FILE_NAME BASIS_ADMM
&QS
METHOD GAPW
EPS_DEFAULT 1.e-14
EPS_DEFAULT 1.e-10
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
@ -24,7 +24,7 @@
EXCH_SCALING_MODEL NONE
&END
&MGRID
CUTOFF 200
CUTOFF 100
REL_CUTOFF 40
&END MGRID
&EFIELD
@ -37,10 +37,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END
MAX_SCF 20
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END SCF
&XC
&XC_FUNCTIONAL PBE0
@ -59,23 +59,17 @@
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND O
BASIS_SET DZVP-GTH-PADE
BASIS_SET SZV-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-GTH-PADE
BASIS_SET SZV-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q1
&END KIND

24
tests/QS/regtest-debug-7/ch2o_gapw_t6.inp → tests/QS/regtest-debug-7/h2o_gapw_t6.inp
View file

@ -3,7 +3,7 @@
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
EPS 1.e-5
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
@ -23,7 +23,7 @@
EXCH_SCALING_MODEL NONE
&END
&MGRID
CUTOFF 200
CUTOFF 100
REL_CUTOFF 40
&END MGRID
&EFIELD
@ -36,10 +36,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END
MAX_SCF 20
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END SCF
&XC
&XC_FUNCTIONAL PBE0
@ -58,23 +58,17 @@
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND O
BASIS_SET 6-311Gxx
BASIS_SET AUX_FIT 3-21Gx
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET 6-311Gxx
BASIS_SET 6-31Gx
BASIS_SET AUX_FIT 3-21Gx
POTENTIAL ALL
&END KIND
&KIND H
BASIS_SET 6-311Gxx
BASIS_SET 6-31Gx
BASIS_SET AUX_FIT 3-21Gx
POTENTIAL ALL
&END KIND

24
tests/QS/regtest-debug-7/ch2o_gapw_xc_t5.inp → tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp
View file

@ -3,7 +3,7 @@
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
EPS 1.e-5
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
@ -24,7 +24,7 @@
EXCH_SCALING_MODEL NONE
&END
&MGRID
CUTOFF 200
CUTOFF 100
REL_CUTOFF 40
&END MGRID
&EFIELD
@ -37,10 +37,10 @@
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END
MAX_SCF 20
EPS_SCF 1.0E-6
EPS_SCF 1.0E-5
&END SCF
&XC
&XC_FUNCTIONAL PBE0
@ -59,23 +59,17 @@
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND O
BASIS_SET DZVP-GTH-PADE
BASIS_SET SZV-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-GTH-PADE
BASIS_SET SZV-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q1
&END KIND

60
tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp → tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp
View file

@ -18,36 +18,36 @@
&MAPPING
&FORCE_EVAL_EMBED
&FRAGMENT 1
1 4
1 2
&END
&FRAGMENT 2
5 8
3 4
&END
&FRAGMENT 3
1 8
1 4
&END
&END
&FORCE_EVAL 1
&FRAGMENT 1
1 4
1 2
MAP 1
&END
&END
&FORCE_EVAL 2
&FRAGMENT 1
1 4
1 2
MAP 2
&END
&END
&FORCE_EVAL 3
&FRAGMENT 1
1 8
1 4
MAP 3
&END
&END
&FORCE_EVAL 4
&FRAGMENT 1
1 4
1 2
MAP 2
&END
&END
@ -55,17 +55,17 @@
&END EMBED
&SUBSYS
&CELL
ABC [angstrom] 10.000 10.000 10.000
ABC [angstrom] 4.000 4.000 4.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q1
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q6
POTENTIAL GTH-HF-q6
@ -73,12 +73,8 @@
&COORD
H 6.7935 6.0 4.0
H 7.3225 6.0 4.0
H 5.2065 6.0 4.0
H 4.6775 6.0 4.0
H 6.2645 6.0 4.0
H 5.7355 6.0 4.0
H 6.0 5.7355 7.42105263158
H 6.0 6.2645 7.42105263158
&END
&END SUBSYS
&END FORCE_EVAL
@ -111,7 +107,7 @@ H 6.0 6.2645 7.42105263158
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
@ -125,11 +121,11 @@ H 6.0 6.2645 7.42105263158
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.000 10.000 10.000
ABC [angstrom] 4.000 4.000 4.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q1
POTENTIAL GTH-HF-q1
@ -137,8 +133,6 @@ H 6.0 6.2645 7.42105263158
&COORD
H 6.7935 6.0 4.0
H 7.3225 6.0 4.0
H 5.2065 6.0 4.0
H 4.6775 6.0 4.0
&END
&END SUBSYS
&END FORCE_EVAL
@ -172,7 +166,7 @@ H 4.6775 6.0 4.0
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
@ -186,17 +180,17 @@ H 4.6775 6.0 4.0
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.000 10.000 10.000
ABC [angstrom] 4.000 4.000 4.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q1
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q6
POTENTIAL GTH-HF-q6
@ -204,8 +198,6 @@ H 4.6775 6.0 4.0
&COORD
H 6.2645 6.0 4.0
H 5.7355 6.0 4.0
H 6.0 5.7355 7.42105263158
H 6.0 6.2645 7.42105263158
&END
&END SUBSYS
&END FORCE_EVAL
@ -252,7 +244,7 @@ H 6.0 6.2645 7.42105263158
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
@ -266,23 +258,19 @@ H 6.0 6.2645 7.42105263158
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.000 10.000 10.000
ABC [angstrom] 4.000 4.000 4.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&COORD
H 6.7935 6.0 4.0
H 7.3225 6.0 4.0
H 5.2065 6.0 4.0
H 4.6775 6.0 4.0
H 6.2645 6.0 4.0
H 5.7355 6.0 4.0
H 6.0 5.7355 7.42105263158
H 6.0 6.2645 7.42105263158
&END
&END SUBSYS
&END FORCE_EVAL
@ -316,7 +304,7 @@ H 6.0 6.2645 7.42105263158
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
EPS_SCF 1.0E-6
MAX_SCF 100
&PRINT
&RESTART OFF
@ -343,11 +331,11 @@ H 6.0 6.2645 7.42105263158
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.000 10.000 10.000
ABC [angstrom] 4.000 4.000 4.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET cc-TZ
BASIS_SET cc-DZ
BASIS_SET RI_AUX RI_TZ
!POTENTIAL GTH-PBE-q1
POTENTIAL GTH-HF-q1
@ -355,8 +343,6 @@ H 6.0 6.2645 7.42105263158
&COORD
H 6.2645 6.0 4.0
H 5.7355 6.0 4.0
H 6.0 5.7355 7.42105263158
H 6.0 6.2645 7.42105263158
&END
&END SUBSYS
&END FORCE_EVAL

2
tests/QS/regtest-embed/TEST_FILES
View file

@ -1,7 +1,7 @@
H2O_H2_pbe.inp 11 2e-9 -18.3216363855
H2O_H2_pbe_mp2.inp 11 1e-9 -18.3178512470
H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.361085684018075
H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.97552180590
H2_H4_pbe_pbe0_const_pot.inp 11 1e-9 -2.078428409941856
H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029723471
H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029723455
H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.05060718524