From 4f9c398ffcfb991880075b80b95622adb3272a01 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Wed, 14 Oct 2020 19:12:53 +0200
Subject: [PATCH] added example_convert_pyscf_ezfio.sh

---
 .../example_convert_pyscf_ezfio.sh             | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)
 create mode 100755 src/utils_complex/example_convert_pyscf_ezfio.sh

diff --git a/src/utils_complex/example_convert_pyscf_ezfio.sh b/src/utils_complex/example_convert_pyscf_ezfio.sh
new file mode 100755
index 00000000..268c8f63
--- /dev/null
+++ b/src/utils_complex/example_convert_pyscf_ezfio.sh
@@ -0,0 +1,18 @@
+#!/bin/bash
+
+ezfio_name=h2_cc-pvdz
+cat <<EOF > convert.py
+#!/usr/bin/env python
+from pyscf import gto, scf
+mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='ccpvdz')
+mf = scf.RHF(mol)
+mf.kernel()
+
+import importlib
+import MolPyscfToQPkpts
+from MolPyscfToQPkpts import *
+pyscf2QP2_mol(mf)
+EOF
+python convert.py 
+mv qpdat.h5  $ezfio_name.h5
+qp_convert_h5_to_ezfio ${ezfio_name}.h5