From 80b66dee79083b312bd28e5031288dc25e49c9b7 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 7 Feb 2023 17:24:09 +0100
Subject: [PATCH] added

---
 src/tc_bi_ortho/12.tc_scf.bats                | 20 +++++++++++++++++++
 ...=> save_bitcpsileft_for_qmcchem.irp.pouet} |  0
 2 files changed, 20 insertions(+)
 create mode 100644 src/tc_bi_ortho/12.tc_scf.bats
 rename src/tc_bi_ortho/{save_bitcpsileft_for_qmcchem.irp.f => save_bitcpsileft_for_qmcchem.irp.pouet} (100%)

diff --git a/src/tc_bi_ortho/12.tc_scf.bats b/src/tc_bi_ortho/12.tc_scf.bats
new file mode 100644
index 00000000..8f592fee
--- /dev/null
+++ 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 
+}
+
diff --git a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f b/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.pouet
similarity index 100%
rename from src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
rename to src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.pouet