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qp2/plugins/local/tc_scf/11.tc_scf.bats

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#!/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
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qp run scf
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qp set tc_keywords tc_integ_type numeric
qp set jastrow env_type Sum_Gauss
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qp set hamiltonian mu_erf 0.87
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qp set jastrow j1e_type None
qp set jastrow env_coef "[1.]"
qp set jastrow env_expo "[1.5]"
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-128.552134
energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 2e-4
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}
@test "Ne" {
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run_Ne
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}
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
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qp run scf
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qp set tc_keywords tc_integ_type numeric
qp set jastrow env_type Sum_Gauss
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qp set hamiltonian mu_erf 0.87
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qp set jastrow j1e_type None
qp set jastrow env_coef "[1.]"
qp set jastrow env_expo "[1.5]"
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-37.691254356408791
energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 2e-4
}
@test "C" {
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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
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qp run scf
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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]"
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qp set hamiltonian mu_erf 0.87
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-74.814687229354590
energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 2e-4
}
@test "O" {
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run_O
}
function run_ch2() {
rm -rf ch2_tc_scf
cp ${QP_ROOT}/tests/input/ch2.xyz .
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
qp run scf
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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]'
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qp set hamiltonian mu_erf 0.87
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-38.903247818077737
energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 2e-4
}
@test "ch2" {
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run_ch2
}