added

2024-06-26 06:22:04 +02:00 · 2023-02-07 17:24:09 +01:00 · 2023-02-07 17:24:09 +01:00 · 80b66dee79
commit 80b66dee79
parent 5bd19df0bc
2 changed files with 20 additions and 0 deletions
--- a/src/tc_bi_ortho/12.tc_scf.bats
+++ b/src/tc_bi_ortho/12.tc_scf.bats
@ -0,0 +1,20 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run_Ne() {
+  qp set_file Ne_tc_scf 
+  qp run cisd 
+  qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out  
+  eref=-128.77020441279302
+  energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.cisd_tc_bi_ortho.out)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "Ne" {
+ run_Ne 
+}
+
--- a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.pouet
+++ b/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.pouet