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Adjust 5 regtests

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Ole Schütt 2024-03-22 21:12:33 +01:00 • committed by Ole Schütt
parent 05e7fda167
commit e3caab8e45
4 changed files with 6 additions and 6 deletions
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2
tests/QS/regtest-bse/TEST_FILES
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@ -1,3 +1,3 @@
TDA_H2O_PBE.inp 109 1e-05 7.7697
TDA_H2O_PBE.inp 109 2e-05 7.7697
BSE_H2O_PBE.inp 110 1e-05 7.7251
#EOF

4
tests/QS/regtest-nmr-6/TEST_FILES
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@ -15,8 +15,8 @@ no-gapw-4.inp 14 3e-01
no-gapw-5.inp 14 1e-03 16357.4
ch4-gapw-1-distributed.inp 14 2e-03 0.332896E+03
ch4-gapw-1-replicated.inp 14 2e-03 0.332896E+03
no-gapw-1-distributed.inp 14 3.1e-02 1586.5600000000000
no-gapw-1-replicated.inp 14 3.1e-02 1586.5600000000000
no-gapw-1-distributed.inp 14 3.5e-02 1586.5600000000000
no-gapw-1-replicated.inp 14 3.5e-02 1586.5600000000000
w2_qmmm-1.inp 14 8e-03 229.358
w2_qmmm-2.inp 14 2e-03 230.05799999999999
w2_qmmm-3.inp 14 4e-03 230.13999999999999

2
tests/QS/regtest-tddfpt-force-2/TEST_FILES
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@ -6,7 +6,7 @@
#
h2o_f11.inp 1 5.0E-11 -17.08499356137981
h2o_f12.inp 1 5.0E-11 -17.23314438613115
h2o_f13.inp 1 5.0E-10 -17.21133582312158
h2o_f13.inp 1 8.0E-10 -17.21133582312158
h2o_f14.inp 1 5.0E-11 -17.07269324354837
h2o_f15.inp 1 5.0E-11 -17.18915026270191
h2o_f16.inp 1 5.0E-11 -17.18920549418680

4
tests/SE/regtest-3-3/H2O-4.inp
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@ -25,7 +25,7 @@
&END SE
&END QS
&SCF
EPS_SCF 1.0E-6
EPS_SCF 1.0E-8
MAX_SCF 40
SCF_GUESS ATOMIC
&OT
@ -34,7 +34,7 @@
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
EPS_SCF 1.0E-8
MAX_SCF 5
&END OUTER_SCF
&PRINT