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Tighten thresholds for 2 LS regtests, reorder Test dirs (#3774)

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Juerg Hutter 2024-11-13 12:05:01 +01:00 • committed by GitHub
parent 097ac98af0
commit 7db7d0e80e
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4 changed files with 9 additions and 9 deletions
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6
tests/TEST_DIRS
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@ -225,6 +225,9 @@ QS/regtest-ecp libgrpp
QS/regtest-as-3 libint mpiranks%2==0
QS/regtest-gpw-7
QS/regtest-bse libint
QS/regtest-rtbse libint
QS/regtest-smeagol-1
QS/regtest-smeagol-2 libsmeagol
QS/regtest-mp2-admm-stress libint
QS/regtest-gpw-9 libxc
QS/regtest-dcdr
@ -369,6 +372,3 @@ Fist/regtest-deepmd deepmd
QS/regtest-elpa elpa mpiranks==1||mpiranks%2==0
Fist/regtest-plumed2 plumed2
Fist/regtest-quip quip
QS/regtest-rtbse libint
QS/regtest-smeagol-1
QS/regtest-smeagol-2 libsmeagol

4
tests/xTB/regtest-4/H2O-xtb-tc2-1.inp
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@ -4,8 +4,8 @@
METHOD QS
&DFT
&LS_SCF
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
EPS_FILTER 1.0E-10
EPS_SCF 1.0E-7
MATRIX_CLUSTER_TYPE ATOMIC
MAX_SCF 20
MIXING_FRACTION 0.45

4
tests/xTB/regtest-4/H2O-xtb-tc2-2.inp
View file

@ -4,8 +4,8 @@
METHOD QS
&DFT
&LS_SCF
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
EPS_FILTER 1.0E-10
EPS_SCF 1.0E-7
MATRIX_CLUSTER_TYPE ATOMIC
MAX_SCF 20
MIXING_FRACTION 0.45

4
tests/xTB/regtest-4/TEST_FILES
View file

@ -11,8 +11,8 @@ H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.31466181
H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.314660970750793
H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.314661795311508
H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.314661818553091
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314661083181150
H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314661083180596
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314663104141061
H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314663104135690
H2O-32-xtb-trs4.inp 11 1.0E-12 -46.149897253047165
H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.149897253047165
h2o_vib.inp 8 8.0E-06 1465.672