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Updated tests in Spherical AOs

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This commit is contained in:
Anthony Scemama 2016-01-27 00:50:45 +01:00
parent 8a566b1e63
commit 434c1d1e61
1 changed files with 6 additions and 6 deletions
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12
tests/bats/qp.bats
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@ -100,11 +100,11 @@ function run_FCI() {
}
@test "SCF H2O cc-pVDZ" {
run_HF h2o.ezfio -76.0273597128701
run_HF h2o.ezfio -76.0270218692377
}
@test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 10000 -76.241461732569 -76.2471202055693
run_FCI h2o.ezfio 10000 -76.2382562245107 -76.2433933430971
}
@test "CAS_SD H2O cc-pVDZ" {
@ -116,7 +116,7 @@ function run_FCI() {
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)"
eq $energy -76.2216908793757 1.E-6
eq $energy -76.2219816183745 1.E-6
}
@test "MRCC H2O cc-pVDZ" {
@ -128,7 +128,7 @@ function run_FCI() {
ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2299480565054 1.E-3
eq $energy -76.2313853324571 1.E-3
}
@ -138,11 +138,11 @@ function run_FCI() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9487841972853
run_HF h2o_pseudo.ezfio -16.9483703904632
}
@test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1593409053142 -17.1699581090466
run_FCI h2o_pseudo.ezfio 2000 -17.1550015533975 -17.1645044211228
}
#=== Convert