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tests cisd w frozen core

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Yann Damour 2023-03-10 17:46:30 +01:00
parent 1c5db564b2
commit f5dc20a29f
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src/cisd/30.cisd.bats
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@ -10,6 +10,8 @@ function run() {
qp set determinants n_states 2 qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12 qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24 qp set davidson n_states_diag 24
qp run cis
qp set_frozen_core
qp run cisd qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)" energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"