LCPQ
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quantum_package
mirror of https://github.com/LCPQ/quantum_package
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Fixed tests

This commit is contained in:
Anthony Scemama 2019-01-12 15:17:11 +01:00
parent 5b94cf4ad7
commit 69faa958f6
11 changed files with 201 additions and 139 deletions
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30
etc/qp.rc
View File

@ -24,8 +24,9 @@ Usage:
qp mpirun PROGRAM
qp set_frozen_core
qp create_ezfio_from_xyz -help
qp set_mo_class -help
qp create_ezfio_from_xyz --help
qp convert_output_to_ezfio --help
qp set_mo_class --help
"
}
@ -41,17 +42,17 @@ function qp()
{
case $1 in
"has"|"set"|"get"|"set_file"|"unset_file")
ezfio $@
ezfio "$@"
;;
"set_frozen_core")
shift
qp_set_frozen_core ${EZFIO_FILE}
qp_set_frozen_core "$@" ${EZFIO_FILE}
;;
"create_ezfio_from_xyz")
shift
NAME=$(qp_create_ezfio_from_xyz $@)
NAME=$(qp_create_ezfio_from_xyz "$@")
if [[ -d $NAME ]] ; then
[[ -d $EZFIO_FILE ]] && ezfio unset_file
ezfio set_file $NAME
@ -60,29 +61,34 @@ function qp()
fi
;;
"convert_output_to_ezfio")
shift
qp_convert_output_to_ezfio "$@"
;;
"set_mo_class")
shift
qp_set_mo_class ${EZFIO_FILE} $@
qp_set_mo_class "$@" -- ${EZFIO_FILE}
;;
"edit")
shift
qp_edit ${EZFIO_FILE}
qp_edit "$@" -- ${EZFIO_FILE}
;;
"run")
shift
qp_run $@ ${EZFIO_FILE}
qp_run "$@" -- ${EZFIO_FILE}
;;
"srun")
shift
qp_srun $@ ${EZFIO_FILE}
qp_srun "$@" ${EZFIO_FILE}
;;
"mpirun")
shift
qp_mpirun $@ ${EZFIO_FILE}
qp_mpirun "$@" ${EZFIO_FILE}
;;
"man")
@ -150,6 +156,7 @@ _Complete()
COMPREPLY=( $(compgen -W 'has get set unset_file edit \
run srun mpirun set_frozen_core \
set_mo_class create_ezfio_from_xyz \
convert_output_to_ezfio \
-h' -- $cur ) )
return 0
;;
@ -166,7 +173,7 @@ _Complete()
COMPREPLY=( $(compgen -W "$(\ls -d */ | sed 's|/||g')" -- ${cur} ) )
return 0
;;
create_ezfio_from_xyz)
convert_output_to_ezfio|create_ezfio_from_xyz)
COMPREPLY=( $(compgen -W "$(\ls)" -- ${cur} ) )
return 0
;;
@ -174,6 +181,7 @@ _Complete()
COMPREPLY=( $(compgen -W 'set_file \
man \
create_ezfio_from_xyz \
convert_output_to_ezfio \
-h' -- $cur ) )
return 0
;;

6
scripts/ezfio_interface/qp_convert_output_to_ezfio → scripts/qp_convert_output_to_ezfio
View File

@ -1,6 +1,6 @@
#!/usr/bin/env python2
"""
convert output of gamess/GAU$$IAN to ezfio
convert output of GAMESS/GAU$$IAN to ezfio
Usage:
qp_convert_output_to_ezfio [-o EZFIO_FILE|--output=EZFIO_FILE] <file.out>
@ -363,6 +363,7 @@ if __name__ == '__main__':
ezfio_file = get_full_path(arguments["-o"])
else:
ezfio_file = "{0}.ezfio".format(file_)
print ezfio_file
try:
res_file = getFile(file_)
@ -372,10 +373,11 @@ if __name__ == '__main__':
print file_, 'recognized as', str(res_file).split('.')[-1].split()[0]
write_ezfio(res_file, ezfio_file)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+ezfio_file) != 0:
print """Warning: You need to run
qp_run save_ortho_mos """+ezfio_file+"""
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
the MOs are read from output files (not enough precision in output)."""

2
scripts/qp_export_as_tgz
View File

@ -43,7 +43,7 @@ QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static
function find_libs ()
{
for i in $@
for i in "$@"
do
ldd $i
done | sort | grep '/' | cut --delimiter=' ' --fields=3 | uniq

21
src/cis/20.cis.bats
View File

@ -1,20 +1,21 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
test_exe cis || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 3
ezfio set davidson threshold_davidson 1.e-12
ezfio set mo_two_e_ints io_mo_two_e_integrals Write
qp_set_frozen_core $1
qp_run cis $1
energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
energy3="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
qp set_file $1
qp edit --check
qp set determinants n_states 3
qp set davidson threshold_davidson 1.e-12
qp set mo_two_e_ints io_mo_two_e_integrals Write
qp set_frozen_core
qp run cis
energy1="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
energy3="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
eq $energy3 $4 $thresh

113
src/cisd/30.cisd.bats
View File

@ -1,55 +1,63 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
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-12
ezfio set davidson n_states_diag 24
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 $thresh
qp edit --check
qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $1 $thresh
eq $energy2 $2 $thresh
}
@test "SiH2_3B1" { # 1.53842s
run sih2_3b1.ezfio -290.015949171697 -289.805036176618
qp set_file sih2_3b1.ezfio
run -290.015949171697 -289.805036176618
}
@test "HBO" { # 4.42968s
run hbo.ezfio -100.2019254455993 -99.79484127741013
qp set_file hbo.ezfio
run -100.2019254455993 -99.79484127741013
}
@test "HCO" { # 6.6077s
run hco.ezfio -113.288687359997 -113.122945162967
qp set_file hco.ezfio
run -113.288687359997 -113.122945162967
}
@test "H2O" { # 7.0651s
run h2o.ezfio -76.22975602077072 -75.80609108747208
qp set_file h2o.ezfio
run -76.22975602077072 -75.80609108747208
}
@test "H2S" { # 7.42152s
run h2s.ezfio -398.853701416768 -398.519020035337
qp set_file h2s.ezfio
run -398.853701416768 -398.519020035337
}
@test "N2H4" { # 15.8394s
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.366247464687 -110.990795989548
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.366247464687 -110.990795989548
}
@test "H2O2" { # 16.3164s
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.003775695363 -150.650247854914
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.003775695363 -150.650247854914
}
@test "OH" { # 18.2159s
run oh.ezfio -75.6087472926588 -75.5370393736601
qp set_file oh.ezfio
run -75.6087472926588 -75.5370393736601
}
@ -58,86 +66,101 @@ function run() {
@test "CH4" { # 19.821s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2403962667047 -39.8433221754964
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2403962667047 -39.8433221754964
}
@test "SiH3" { # 20.2202s
[[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.57096611856522 -5.30950347928823
qp set_file sih3.ezfio
run -5.57096611856522 -5.30950347928823
}
@test "NH3" { # 20.6771s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484835843 -55.9521689975716
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.2447484835843 -55.9521689975716
}
@test "DHNO" { # 24.7077s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.458814562403 -130.356308303681
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.458814562403 -130.356308303681
}
@test "H3COH" { # 24.7248s
[[ -n $TRAVIS ]] && skip
run h3coh.ezfio -115.204958752377 -114.755913828245
qp set_file h3coh.ezfio
run -115.204958752377 -114.755913828245
}
@test "[Cu(NH3)4]2+" { # 29.9956s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98659549315 -1862.68813764356
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98684406958 -1862.68818035746
}
@test "ClF" { # 30.3225s
[[ -n $TRAVIS ]] && skip
run clf.ezfio -559.162476603880 -558.792395927088
qp set_file clf.ezfio
run -559.162476603880 -558.792395927088
}
@test "C2H2" { # 35.3324s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3566731164213 -11.9495394759914
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3566731164213 -11.9495394759914
}
@test "ClO" { # 37.6949s
[[ -n $TRAVIS ]] && skip
run clo.ezfio -534.5404021326773 -534.3818725793897
qp set_file clo.ezfio
run -534.5404021326773 -534.3818725793897
}
@test "F2" { # 45.2078s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.056829527539 -198.731828008346
qp set_file f2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
run -199.056829527539 -198.731828008346
}
@test "SO2" { # 47.6922s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710350 -41.3800467740750
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738710350 -41.3800467740750
}
@test "SO" { # 51.2476s
[[ -n $TRAVIS ]] && skip
run so.ezfio -26.0131812819785 -25.7053111980226
qp set_file so.ezfio
run -26.0131812819785 -25.7053111980226
}
@test "CO2" { # 95.3736s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -187.959378390998 -187.432502050556
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.959378390998 -187.432502050556
}
@test "N2" { # 133.1814
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.275693633982 -108.757794570948
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.275693633982 -108.757794570948
}
@test "HCN" { # 133.8696s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0776334511721 -92.6684633795506
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0776334511721 -92.6684633795506
}

2
src/davidson/u0_h_u0.irp.f
View File

@ -147,6 +147,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
compute_singles = (mem+rss > qp_max_mem)
! compute_singles = (iend-istart < 100000).and.(mem+rss < qp_max_mem)
! compute_singles = .True.
if (.not.compute_singles) then
! provide singles_alpha_csc
provide singles_beta_csc

13
src/ezfio_files/00.create.bats
View File

@ -1,6 +1,7 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run {
local INPUT=$1
@ -14,12 +15,12 @@ function run {
fi
cp ${QP_ROOT}/tests/input/$INPUT .
rm -rf $EZ
qp_create_ezfio_from_xyz \
$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
ezfio set ao_two_e_ints io_ao_two_e_integrals "Write"
qp create_ezfio_from_xyz \
$INPUT --basis="$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp edit --check
qp set scf_utils thresh_scf 1.e-12
qp set ao_two_e_ints io_ao_two_e_integrals "Write"
qp set mo_two_e_ints io_mo_two_e_integrals "Write"
}

12
src/ezfio_files/01.convert.bats
View File

@ -1,16 +1,16 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run {
local INPUT=$1
local EZ=$2
cp ${QP_ROOT}/tests/input/$INPUT .
qp_convert_output_to_ezfio $INPUT -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
echo "Write" > ${EZ}/ao_two_e_ints/io_ao_two_e_integrals
qp convert_output_to_ezfio $INPUT -o $EZ
qp set_file $EZ
qp edit --check
qp set scf_utils thresh_scf 1.e-12
}
@test "HBO GAMESS" {
@ -23,5 +23,5 @@ function run {
@test "[Cu(NH3)4]2+ GAMESS" {
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
qp set scf_utils thresh_scf 1.e-10
}

111
src/fci/40.fci.bats
View File

@ -1,140 +1,163 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=$3
thresh=$2
test_exe fci || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_det_max 8000
ezfio set determinants n_states 1
ezfio set davidson threshold_davidson 1.e-10
ezfio set davidson n_states_diag 8
qp_run fci $1
qp edit --check
qp set determinants n_det_max 8000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $2 $thresh
eq $energy1 $1 $thresh
}
@test "NH3" { # 10.6657s
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484821590 1.e-5
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.2447484821590 1.e-5
}
@test "DHNO" { # 11.4721s
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.45902272485 1.e-5
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.45902272485 1.e-5
}
@test "HCO" { # 12.2868s
run hco.ezfio -113.297580169167 1.444e-05
qp set_file hco.ezfio
run -113.297580169167 1.444e-05
}
@test "H2O2" { # 12.9214s
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.004593814816 0.00011948
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.004593814816 0.00011948
}
@test "HBO" { # 13.3144s
run hbo.ezfio -100.213113590746 1.36e-05
qp set_file hbo.ezfio
run -100.213113590746 1.36e-05
}
@test "H2O" { # 11.3727s
run h2o.ezfio -76.2358876720796 1.988e-05
qp set_file h2o.ezfio
run -76.2358876720796 1.988e-05
}
@test "ClO" { # 13.3755s
run clo.ezfio -534.545851735243 0.00019344
qp set_file clo.ezfio
run -534.545851735243 0.00019344
}
@test "SO" { # 13.4952s
run so.ezfio -26.0118045926651 0.00014494
qp set_file so.ezfio
run -26.0118045926651 0.00014494
}
@test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip
run h2s.ezfio -398.859198067009 8.46e-06
qp set_file h2s.ezfio
run -398.859198067009 8.46e-06
}
@test "OH" { # 13.865s
[[ -n $TRAVIS ]] && skip
run oh.ezfio -75.6120973654659 1.744e-05
qp set_file oh.ezfio
run -75.6120973654659 1.744e-05
}
@test "SiH2_3B1" { # 13.938ss
[[ -n $TRAVIS ]] && skip
run sih2_3b1.ezfio -290.017547995946 1.e-5
qp set_file sih2_3b1.ezfio
run -290.017547995946 1.e-5
}
@test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip
run h3coh.ezfio -115.200348295051 0.00018132
qp set_file h3coh.ezfio
run -115.200348295051 0.00018132
}
@test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.57259338826877 1.116e-05
qp set_file sih3.ezfio
run -5.57259338826877 1.116e-05
}
@test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2410273920655 3.02e-06
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2410273920655 3.02e-06
}
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
run clf.ezfio -559.171627972338 0.00021062
qp set_file clf.ezfio
run -559.171627972338 0.00021062
}
@test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710646 1.e-5
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738710646 1.e-5
}
@test "C2H2" { # 17.6827s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3681909988587 9.402e-05
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3681909988587 9.402e-05
}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.291407960731 0.00010052
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.291407960731 0.00010052
}
@test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.367266319251 0.00010255
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.367266319251 0.00010255
}
@test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -187.968251806361 0.00028902
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.968251806361 0.00028902
}
@test "F2" { # 21.331s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.068698950474 0.00014534
qp set_file f2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
run -199.068698950474 0.00014534
}
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98632761077 5.e-07
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98632761077 5.e-07
}
@test "HCN" { # 20.3273s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0774580352237 0.00016522
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0774580352237 0.00016522
}

13
src/hartree_fock/10.hf.bats
View File

@ -1,15 +1,16 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-8
test_exe scf || skip
qp_edit -c $1
ezfio set_file $1
qp_run scf $1
qp_set_frozen_core $1
qp set_file $1
qp edit --check
qp run scf
qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
@ -102,8 +103,8 @@ function run() {
@test "[Cu(NH3)4]2+" { # 59.610100
[[ -n $TRAVIS ]] && skip
ezfio set_file cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
qp set_file cu_nh3_4_2plus.ezfio
qp set scf_utils thresh_scf 1.e-10
run cu_nh3_4_2plus.ezfio -1862.97590388214
}

17
src/kohn_sham_rs/61.rsks.bats
View File

@ -1,19 +1,20 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-8
qp_edit -c $1
functional=$2
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-10
ezfio set dft_keywords exchange_functional $functional
ezfio set dft_keywords correlation_functional $functional
ezfio set ao_two_e_erf_ints mu_erf 0.5
ezfio set becke_numerical_grid grid_type_sgn 1
qp_run rs_ks_scf $1
qp set_file $1
qp edit --check
qp set scf_utils thresh_scf 1.e-10
qp set dft_keywords exchange_functional $functional
qp set dft_keywords correlation_functional $functional
qp set ao_two_e_erf_ints mu_erf 0.5
qp set becke_numerical_grid grid_type_sgn 1
qp run rs_ks_scf
energy="$(ezfio get kohn_sham_rs energy)"
eq $energy $3 $thresh
}