From 757b785f30979eaa7b6fea5130b4a3493181ec70 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Mon, 30 Mar 2015 11:47:56 +0200
Subject: [PATCH] Fix unit_test

---
 scripts/ezfio_interface/convert_ezfio.sh | 3 ++-
 src/Hartree_Fock/EZFIO.cfg               | 2 +-
 tests/unit_test/unit_test.py             | 7 +++++--
 3 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/scripts/ezfio_interface/convert_ezfio.sh b/scripts/ezfio_interface/convert_ezfio.sh
index a1f8fc88..71b68fcc 100644
--- a/scripts/ezfio_interface/convert_ezfio.sh
+++ b/scripts/ezfio_interface/convert_ezfio.sh
@@ -1,4 +1,5 @@
 #!/bin/bash
 #  Convert a old ezfio file (with option.irp.f ezfio_default)
 # into a new EZFIO.cfg type
-mv $1/Hartree_Fock $1/hartree_fock
\ No newline at end of file
+mv $1/Hartree_Fock $1/hartree_fock
+mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf
diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg
index 376ef315..53a17c73 100644
--- a/src/Hartree_Fock/EZFIO.cfg
+++ b/src/Hartree_Fock/EZFIO.cfg
@@ -1,4 +1,4 @@
-[thresh_SCF]
+[thresh_scf]
 type: Threshold
 doc: Threshold on the convergence of the Hartree Fock energy
 interface: input
diff --git a/tests/unit_test/unit_test.py b/tests/unit_test/unit_test.py
index f4934c63..7057640b 100755
--- a/tests/unit_test/unit_test.py
+++ b/tests/unit_test/unit_test.py
@@ -66,11 +66,14 @@ def run_hf(geo, basis):
 
     init_folder(geo, basis)
 
+    ezfio.set_file("{0}.ezfio".format(geo))
+    ezfio.set_hartree_fock_mo_guess_type("Huckel")
+    ezfio.set_hartree_fock_thresh_scf("1.e-10")
+    ezfio.set_hartree_fock_n_it_scf_max("100")
+
     cmd = "qp_run SCF {0}.ezfio/".format(geo)
     subprocess.check_call([cmd], shell=True)
 
-    ezfio.set_file("{0}.ezfio".format(geo))
-
     cur_e = ezfio.get_hartree_fock_energy()
     ref_e = ref_energy[basis][geo]