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The test works for fci_tc_bi but not for tc_bi_ortho

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eginer 2024-03-12 17:09:58 +01:00
parent 1769efddca
commit a42c79ca34
1 changed files with 3 additions and 3 deletions
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6
plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats
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@ -14,7 +14,7 @@ function run_Ne() {
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302 eref=-128.77020441279302
energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out) energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6 eq $energy $eref 2e-4
} }
@ -29,7 +29,7 @@ function run_C() {
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514 eref=-37.757536149952514
energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out) energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6 eq $energy $eref 2e-4
} }
@ -43,7 +43,7 @@ function run_O() {
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161 eref=-74.908518517716161
energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out) energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6 eq $energy $eref 2e-4
} }