mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
106 lines
2.1 KiB
Bash
106 lines
2.1 KiB
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
source $QP_ROOT/quantum_package.rc
|
|
|
|
|
|
function run_Ne() {
|
|
rm -rf Ne_tc_scf
|
|
echo Ne > Ne.xyz
|
|
qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
|
|
qp run scf
|
|
|
|
qp set tc_keywords tc_integ_type numeric
|
|
qp set jastrow env_type Sum_Gauss
|
|
qp set hamiltonian mu_erf 0.87
|
|
qp set jastrow j1e_type None
|
|
qp set jastrow env_coef "[1.]"
|
|
qp set jastrow env_expo "[1.5]"
|
|
|
|
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
|
eref=-128.552134
|
|
energy="$(qp get tc_scf bitc_energy)"
|
|
eq $energy $eref 2e-4
|
|
}
|
|
|
|
|
|
@test "Ne" {
|
|
run_Ne
|
|
}
|
|
|
|
function run_C() {
|
|
rm -rf C_tc_scf
|
|
echo C > C.xyz
|
|
qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
|
|
qp run scf
|
|
|
|
qp set tc_keywords tc_integ_type numeric
|
|
qp set jastrow env_type Sum_Gauss
|
|
qp set hamiltonian mu_erf 0.87
|
|
qp set jastrow j1e_type None
|
|
qp set jastrow env_coef "[1.]"
|
|
qp set jastrow env_expo "[1.5]"
|
|
|
|
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
|
eref=-37.691254356408791
|
|
energy="$(qp get tc_scf bitc_energy)"
|
|
eq $energy $eref 2e-4
|
|
}
|
|
|
|
|
|
@test "C" {
|
|
run_C
|
|
}
|
|
|
|
|
|
function run_O() {
|
|
rm -rf O_tc_scf
|
|
echo O > O.xyz
|
|
qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
|
|
qp run scf
|
|
|
|
qp set tc_keywords tc_integ_type numeric
|
|
qp set jastrow env_type Sum_Gauss
|
|
qp set jastrow j1e_type None
|
|
qp set jastrow env_coef "[1.]"
|
|
qp set jastrow env_expo "[1.5]"
|
|
qp set hamiltonian mu_erf 0.87
|
|
|
|
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
|
eref=-74.814687229354590
|
|
energy="$(qp get tc_scf bitc_energy)"
|
|
eq $energy $eref 2e-4
|
|
}
|
|
|
|
|
|
@test "O" {
|
|
run_O
|
|
}
|
|
|
|
|
|
|
|
function run_ch2() {
|
|
rm -rf ch2_tc_scf
|
|
cp ${QP_ROOT}/tests/input/ch2.xyz .
|
|
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
|
|
qp run scf
|
|
|
|
qp set tc_keywords tc_integ_type numeric
|
|
qp set jastrow env_type Sum_Gauss
|
|
qp set jastrow j1e_type None
|
|
qp set jastrow env_coef "[1., 1., 1.]"
|
|
qp set jastrow env_expo '[1.5,10000,10000]'
|
|
qp set hamiltonian mu_erf 0.87
|
|
|
|
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
|
eref=-38.903247818077737
|
|
energy="$(qp get tc_scf bitc_energy)"
|
|
eq $energy $eref 2e-4
|
|
}
|
|
|
|
|
|
@test "ch2" {
|
|
run_ch2
|
|
}
|
|
|