From cdd3d360c74b0acc68efd289c78e2b002c4d6dda Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@gmx.com>
Date: Sat, 15 Jul 2017 18:09:56 +0200
Subject: [PATCH] QMCPACK (#210)

* Removed qmcpack

* Solved bug for large calculations

* Fixed QMCPACK interface
---
 plugins/QMC/qp_convert_qmcpack_to_ezfio.py |  7 ++++++-
 plugins/qmcpack/NEEDED_CHILDREN_MODULES    |  1 -
 plugins/qmcpack/README.rst                 | 15 ---------------
 3 files changed, 6 insertions(+), 17 deletions(-)
 delete mode 100644 plugins/qmcpack/NEEDED_CHILDREN_MODULES
 delete mode 100644 plugins/qmcpack/README.rst

diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py
index 41204448..5d63f191 100755
--- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py
+++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py
@@ -350,7 +350,12 @@ psi_coef = psi_coef[state]
 
 encode = 8*bit_kind
 
-decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)[:mo_num]
+def bindigits(n, bits):
+    s = bin(n & int("1"*bits, 2))[2:]
+    return ("{0:0>%s}" % (bits)).format(s)
+
+decode = lambda det: ''.join(bindigits(i,encode)[::-1] for i in det)[:mo_num]
+
 for coef, (det_a, det_b) in zip(psi_coef, psi_det):
 
         print coef
diff --git a/plugins/qmcpack/NEEDED_CHILDREN_MODULES b/plugins/qmcpack/NEEDED_CHILDREN_MODULES
deleted file mode 100644
index e2422607..00000000
--- a/plugins/qmcpack/NEEDED_CHILDREN_MODULES
+++ /dev/null
@@ -1 +0,0 @@
-AO_Basis Determinants Hartree_Fock
diff --git a/plugins/qmcpack/README.rst b/plugins/qmcpack/README.rst
deleted file mode 100644
index b49b2144..00000000
--- a/plugins/qmcpack/README.rst
+++ /dev/null
@@ -1,15 +0,0 @@
-=======
-qmcpack
-=======
-
-Normalize the AO basis using GAMESS convention and save it inside the EZFIO.
-Then the python script is called.
-
-Needed Modules
-==============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
-Documentation
-=============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.