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Working on tests

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This commit is contained in:
Anthony Scemama 2018-12-28 18:34:50 +01:00
parent a7afb7fff0
commit 0aa04f1f30
3 changed files with 23 additions and 16 deletions
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6
src/ezfio_files/00.create.bats
View File

@ -14,8 +14,10 @@ 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_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
}
@ -28,7 +30,7 @@ function run {
}
@test "qp_create dhno.xyz" {
run dhno.xyz 2 0 "Chipman DZP + Diffuse"
run dhno.xyz 2 0 chipman-dzp
}
@test "qp_create h3coh.xyz" {

11
src/ezfio_files/01.convert.bats
View File

@ -4,21 +4,22 @@ source $QP_ROOT/tests/bats/common.bats.sh
function run {
INPUT=$1
EZ=${INPUT}.ezfio
EZ=$2
cp ${QP_ROOT}/tests/input/$INPUT .
qp_convert_output_to_ezfio $INPUT
qp_convert_output_to_ezfio $INPUT -o $EZ
qp_edit -c $EZ
echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
}
#=== Convert
@test "gamess convert hbo.gms.out" {
run hbo.gms.out
run hbo.gms.out hbo.ezfio
}
@test "g09 convert h2o.log" {
run h2o.log
run h2o.log h2o.ezfio
}
@test "gamess convert cu_nh3_4_2plus.gms.out" {
run cu_nh3_4_2plus.gms.out
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
}

22
src/hartree_fock/20.hf.bats
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@ -5,27 +5,31 @@ 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
qp_run scf $1
qp_set_frozen_core $1
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
@test "SCF HBO" {
run hbo.ezfio -100.018582259096
}
@test "SCF H2O" {
run h2o.ezfio -0.760270218692179E+02
}
@test "SCF H2O" {
run cu_nh3_4_2plus.ezfio -1862.97590388214
}
@test "SCF DHNO chipman-dzp" {
run dhno.ezfio -130.4278777822
}
#@test "SCF HBO STO-3G" {
# run hbo.ezfio -98.8251985678084
#}
#
#@test "SCF H2O cc-pVDZ" {
# run h2o.ezfio -0.760270218692179E+02
#}