LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-25 22:52:15 +02:00
Code Issues Releases Wiki Activity

Fix THE QMCPACK Determinant print

Browse Source
This commit is contained in:
Anouar Benali 2017-04-21 09:44:26 -05:00
parent 35e15da890
commit 068d9d5542
1 changed files with 5 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
View File

@ -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"