From f167a6a67a8b37e2224256f287ab2a3905675c5c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 22 Dec 2020 15:16:31 +0100
Subject: [PATCH] Restart thiophene

---
 thiophene/cc-pvdz/run_restart.sh | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)
 create mode 100644 thiophene/cc-pvdz/run_restart.sh

diff --git a/thiophene/cc-pvdz/run_restart.sh b/thiophene/cc-pvdz/run_restart.sh
new file mode 100644
index 0000000..251fcb4
--- /dev/null
+++ b/thiophene/cc-pvdz/run_restart.sh
@@ -0,0 +1,17 @@
+#!/bin/bash -x
+#SBATCH -N 1  # 1 noeud
+#SBATCH -n 1  # 1 processus
+#SBATCH -c 36  # 36 coeurs
+
+INPUT=$1
+source ~/tmpdir/qp2/quantum_package.rc 
+
+set -e 
+
+cp -r ${INPUT}.localized ${INPUT}.restart
+qp set_file ${INPUT}.restart
+qp set determinants n_states 1 
+qp set determinants read_wf True
+qp set determinants s2_eig False
+qp set determinants n_det_max 1e8
+qp run fci > ${INPUT}.restart.nofci.out