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Accelerate regtests

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Frederick Stein 2022-03-03 17:24:34 +01:00 • committed by Frederick Stein
parent 059c7854f1
commit 2e336d1c49
6 changed files with 17 additions and 17 deletions
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11
tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp
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@ -11,6 +11,7 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
UKS
@ -48,8 +49,8 @@
&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
@ -63,15 +64,15 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET SZV-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
BASIS_SET SZV-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND

2
tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES
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@ -1,3 +1,3 @@
H2O_br89_mp2.inp 11 4e-09 -17.152576825233368
CH_br89_mp2.inp 11 4e-09 -7.268305873397448
CH_br89_mp2.inp 11 4e-09 -6.993666776513744
#EOF

13
tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp
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@ -11,6 +11,7 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
UKS
@ -33,8 +34,6 @@
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&MGGA_C_TPSS
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
@ -50,8 +49,8 @@
&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
@ -65,15 +64,15 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET SZV-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
BASIS_SET SZV-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND

2
tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES
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@ -1,3 +1,3 @@
H2O_tpss_mp2.inp 11 4e-09 -17.159902703207120
CH_tpss_mp2.inp 11 4e-09 -7.500623751419321
CH_tpss_mp2.inp 11 4e-09 -7.008714749840174
#EOF

4
tests/QS/regtest-stress/SiC-stress-br89.inp
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@ -7,7 +7,7 @@
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 2
MAX_ITER 1
MAX_DR 0.001
RMS_DR 0.0005
MAX_FORCE 0.00015
@ -32,7 +32,7 @@
&END DFT_CONTROL_PARAMETERS
&END PRINT
&QS
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
EXTRAPOLATION use_prev_p
&END QS
&SCF

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

@ -4,6 +4,6 @@ LiH-stress-pbe-rks.inp 31 1.0E-09
LiH-stress-pbe-uks.inp 31 1.0E-09 1.15090744258E-01
SiC-stress-pbe-nlcc.inp 31 1.0E-09 -1.84632367133E+01
SiC-stress-tpss.inp 31 1.0E-09 1.33145056114E+00
SiC-stress-br89.inp 31 1.0E-09 -5.12270046538E+00
SiC-stress-br89.inp 31 1.0E-09 -5.12223409624E+00
LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -2.66523490021E-01
#EOF