From 068d9d554234a5269fa48db275e043fcd98cc9e2 Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Fri, 21 Apr 2017 09:44:26 -0500 Subject: [PATCH] Fix THE QMCPACK Determinant print --- .../qmcpack/qp_convert_qmcpack_to_ezfio.py | 21 +++++-------------- 1 file changed, 5 insertions(+), 16 deletions(-) diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py index a1f47ccd..3298129d 100755 --- a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py @@ -183,9 +183,6 @@ def get_nb_permutation(str_): def order_l_l_sym(l_l_sym): - - l_order_mo = [i for i,_ in enumerate(l_l_sym)] - n = 1 for i in range(len(l_l_sym)): if n != 1: @@ -195,11 +192,11 @@ def order_l_l_sym(l_l_sym): l = l_l_sym[i] n = get_nb_permutation(l[2]) - l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]), - key=lambda x: x[0][2], - cmp=compare_gamess_style)) + l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n], + key=lambda x: x[2], + cmp=compare_gamess_style) - return l_l_sym, l_order_mo + return l_l_sym #========================== @@ -208,13 +205,8 @@ def order_l_l_sym(l_l_sym): l_sym_without_header = sym_raw.split("\n")[3:-2] l_l_sym_raw = [i.split() for i in l_sym_without_header] -print len(l_l_sym_raw) - l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw) -print len(l_l_sym_expend_sym) - -l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym) - +l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym) #======== #MO COEF @@ -356,7 +348,6 @@ d_rep={"+":"1","-":"0"} det_without_header = det_raw[pos+2::] - for line_raw in det_without_header.split("\n"): line = line_raw @@ -364,10 +355,8 @@ for line_raw in det_without_header.split("\n"): try: float(line) except ValueError: - line_order = [line_raw[i] for i in l_order_mo] line= "".join([d_rep[x] if x in d_rep else x for x in line_raw]) print line.strip() print "END_DET" -