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Tests for CIS OK

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This commit is contained in:
Anthony Scemama 2019-01-01 18:31:19 +01:00
parent 74b50a4a05
commit e7833cafd8
4 changed files with 20 additions and 49 deletions
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30
src/cis/30.cis.bats
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@ -3,13 +3,19 @@
source $QP_ROOT/tests/bats/common.bats.sh
function run() {
thresh=5.e-7
if [[ -z $5 ]] ; then
S2=1
else
S2=0
fi
thresh=1.e-6
test_exe cis || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 3
ezfio set determinants s2_eig $S2
ezfio set davidson threshold_davidson 1.e-12
# echo "Write" > $1/mo_two_e_integrals/disk_access_mo_integrals
echo "Write" > $1/mo_two_e_integrals/disk_access_mo_integrals
qp_set_frozen_core $1
qp_run cis $1
energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
@ -23,11 +29,11 @@ function run() {
@test "HBO" {
run hbo.ezfio -100.018582307658 -99.6982685747284 -99.6982685747283
run hbo.ezfio -100.018582307658 -99.77695116779833 -99.74105601962573 x
}
@test "H2O" {
run h2o.ezfio -76.0270218681105 -75.6854407469221 -75.6196755733432
run h2o.ezfio -76.02702187043107 -75.68543937698746 -75.61967438667698
}
@test "[Cu(NH3)4]2+" {
@ -35,7 +41,7 @@ function run() {
}
@test "C2H2" {
run c2h2.ezfio -12.1214401949631 -11.86823108084437 -11.86823108084389
run c2h2.ezfio -12.1214401949631 -11.95227840126497 -11.91537223579299 x
}
@test "ClO" {
@ -43,7 +49,7 @@ function run() {
}
@test "DHNO" {
run dhno.ezfio -130.447228845699 -130.357180876975 -130.219625729558
run dhno.ezfio -130.4472288288198 -130.3571812907640 -130.2196267726907
}
@test "H3COH" {
@ -51,11 +57,11 @@ function run() {
}
@test "HCN" {
run hcn.ezfio -92.8871750003801 -92.6089719727410 -92.6089719727409
run hcn.ezfio -92.88717500038086 -92.69765690338815 -92.66095614790936 x
}
@test "N2" {
run n2.ezfio -108.9834897853049 -108.6496539410780 -108.6496539410771
run n2.ezfio -108.9834897853052 -108.7538426008862 -108.7142633124650 x
}
@test "SiH2_3B1" {
@ -71,7 +77,7 @@ function run() {
}
@test "CO2" {
run co2.ezfio -187.650710886151 -187.291641391714 -187.291641391713
run co2.ezfio -187.6507108861505 -187.3564970712329 -187.3277981565893 x
}
@test "F2" {
@ -79,11 +85,11 @@ function run() {
}
@test "HCO" {
run hco.ezfio -113.094024225042 -113.002362525915 -112.894730863318
run hco.ezfio -113.0940242141341 -113.0023623703527 -112.8947302999338
}
@test "NH3" {
run nh3.ezfio -56.2178342898186 -55.9199930723028 -55.8475617160862
run nh3.ezfio -56.21783428981829 -55.91997684191139 -55.84753645754046
}
@test "SiH3" {
@ -111,6 +117,6 @@ function run() {
}
@test "SO2" {
run so2.ezfio -41.5580019075504 -41.3823293845389 -41.3551232664878
run so2.ezfio -41.55800190756020 -41.38232949315986 -41.35512395629023
}

36
src/cisd/30.cisd.bats
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@ -1,36 +0,0 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
function run_CISD() {
thresh=5.e-9
test_exe cisd || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 2
ezfio set davidson threshold_davidson 1.e-10
qp_run cisd $1
energy1="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
}
#=== H2O
@test "qp_set_mo_class H2O cc-pVDZ" {
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
}
@test "CISD H2O cc-pVDZ" {
run_CISD h2o.ezfio -76.1220030371248 -75.7704139046496
}
@test "CISD H2O VDZ pseudo" {
qp_set_frozen_core h2o_pseudo.ezfio
run_CISD h2o_pseudo.ezfio -17.1526088241466 -16.6975854682481
}

2
src/ezfio_files/00.create.bats
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@ -17,7 +17,7 @@ function run {
qp_create_ezfio_from_xyz \
$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp_edit -c $EZ
# echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
}

1
src/hartree_fock/20.hf.bats
View File

@ -5,6 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
function run() {
thresh=1.e-8
test_exe scf || skip
qp_edit -c $1
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-10