From d6ed501c91b8191f1869164e54b7e656d207c0ea Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 7 Feb 2023 13:43:37 +0100
Subject: [PATCH] added a proper test for tc_scf

---
 src/tc_scf/11.tc_scf.bats | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)
 create mode 100644 src/tc_scf/11.tc_scf.bats

diff --git a/src/tc_scf/11.tc_scf.bats b/src/tc_scf/11.tc_scf.bats
new file mode 100644
index 00000000..a5171902
--- /dev/null
+++ b/src/tc_scf/11.tc_scf.bats
@@ -0,0 +1,27 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run_Ne() {
+  rm -rf Ne_tc_scf
+  echo Ne > Ne.xyz
+  qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
+  qp run scf 
+  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords test_cycle_tc True
+  qp set ao_two_e_erf_ints mu_erf 0.87 
+  qp set tc_keywords j1b_pen [1.5]
+  qp set tc_keywords j1b_type 3 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-128.552134
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "Ne" {
+ run_Ne 
+}
+