PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

tests cisd w frozen core

Browse Source
This commit is contained in:
Yann Damour 2023-03-10 17:46:30 +01:00
parent 1c5db564b2
commit f5dc20a29f
1 changed files with 2 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/cisd/30.cisd.bats
View File

@ -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)"