LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity

The test works for fci_tc_bi but not for tc_bi_ortho

This commit is contained in:
eginer 2024-03-12 17:09:58 +01:00
parent 1769efddca
commit a42c79ca34
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats
View File

@ -14,7 +14,7 @@ function run_Ne() {
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
eq $energy $eref 2e-4
}
@ -29,7 +29,7 @@ function run_C() {
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514
energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
eq $energy $eref 2e-4
}
@ -43,7 +43,7 @@ function run_O() {
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161
energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
eq $energy $eref 2e-4
}