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Fix new regtests for psmp
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@fstein93
Frederick Stein authored and fstein93 committed Mar 4, 2022
1 parent b126326 commit 5d1aa75
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Showing 10 changed files with 22 additions and 30 deletions.
10 changes: 5 additions & 5 deletions tests/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp
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Expand Up @@ -14,12 +14,12 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
Expand All @@ -46,8 +46,8 @@
&WFC_GPW
CUTOFF 50
REL_CUTOFF 20
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
Expand All @@ -61,7 +61,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET DZVP-GTH
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2 changes: 1 addition & 1 deletion tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES
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H2O_br89_mp2.inp 11 4e-09 -17.218010995973000
H2O_br89_mp2.inp 11 4e-09 -17.152576825233368
CH_br89_mp2.inp 11 4e-09 -7.268305873397448
#EOF
8 changes: 3 additions & 5 deletions tests/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp
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Expand Up @@ -14,12 +14,12 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
Expand All @@ -31,8 +31,6 @@
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&MGGA_C_TPSS
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
Expand Down Expand Up @@ -63,7 +61,7 @@
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET DZVP-GTH
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2 changes: 1 addition & 1 deletion tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES
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H2O_tpss_mp2.inp 11 4e-09 -17.494441895275912
H2O_tpss_mp2.inp 11 4e-09 -17.159902703207120
CH_tpss_mp2.inp 11 4e-09 -7.500623751419321
#EOF
8 changes: 3 additions & 5 deletions tests/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp
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Expand Up @@ -14,12 +14,12 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
Expand All @@ -32,8 +32,6 @@
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&MGGA_C_TPSS
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
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&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET DZVP-GTH
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2 changes: 1 addition & 1 deletion tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES
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@@ -1,3 +1,3 @@
H2O_tpss_mp2.inp 11 4e-09 -17.500172829846520
H2O_tpss_mp2.inp 11 4e-09 -17.159885409905911
CH_tpss_mp2.inp 11 4e-09 -7.570243568596605
#EOF
8 changes: 3 additions & 5 deletions tests/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp
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Expand Up @@ -18,12 +18,12 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
Expand All @@ -39,8 +39,6 @@
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&MGGA_C_TPSS
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
Expand All @@ -67,7 +65,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.0000 5.0000 5.0000
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET SZV-GTH
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2 changes: 1 addition & 1 deletion tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES
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@@ -1,3 +1,3 @@
H2O_tpss_mp2_an.inp 31 2E-5 -3.01473891241E-01
H2O_tpss_mp2_an.inp 31 2E-5 2.54869194190E+01
CH3_tpss_mp2_an.inp 31 3e-04 -2.54808062417E+00
#EOF
8 changes: 3 additions & 5 deletions tests/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp
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Expand Up @@ -18,12 +18,12 @@
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
Expand All @@ -40,8 +40,6 @@
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&MGGA_C_TPSS
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
Expand All @@ -68,7 +66,7 @@
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.0000 5.0000 5.0000
ABC [angstrom] 3.5 3.5 3.5
&END CELL
&KIND H
BASIS_SET SZV-GTH
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2 changes: 1 addition & 1 deletion tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES
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@@ -1,3 +1,3 @@
H2O_tpss_mp2_numer.inp 31 2E-5 -2.89331363290E-01
H2O_tpss_mp2_numer.inp 31 2E-5 2.54851125082E+01
CH3_tpss_mp2_numer.inp 31 3e-04 -2.74689580934E+00
#EOF

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