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qp2
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fixed the qp_test of tc_scf

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eginer 2024-03-12 16:52:53 +01:00
parent 6e35f8f8f8
commit 1769efddca
1 changed files with 24 additions and 20 deletions
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44
plugins/local/tc_scf/11.tc_scf.bats
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@ -10,16 +10,17 @@ function run_Ne() {
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 tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
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 1e-6
eq $energy $eref 2e-4
}
@ -33,16 +34,17 @@ function run_C() {
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 tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
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 1e-6
eq $energy $eref 2e-4
}
@ -57,16 +59,17 @@ function run_O() {
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 set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-74.814687229354590
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
eq $energy $eref 2e-4
}
@ -82,16 +85,17 @@ function run_ch2() {
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 set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen '[1.5,10000,10000]'
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-38.903247818077737
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
eq $energy $eref 2e-4
}