LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Update qp_convert_qmcpack_to_ezfio.py

Browse Source
This commit is contained in:
Thomas Applencourt 2017-07-14 20:09:13 -05:00 committed by GitHub
parent edcfa8be85
commit 8c341dde9e
1 changed files with 7 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
View File

@ -129,7 +129,6 @@ print "END_BASIS_SET"
#
# Function
#
#
d_gms_order ={ 0:["s"],
1:[ "x", "y", "z" ],
2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
@ -144,7 +143,9 @@ def compare_gamess_style(item1, item2):
except KeyError:
raise (KeyError, "We dont handle L than 4")
else:
return l.index(item1) > l.index(item2)
a = l.index(item1)
b = l.index(item2)
return cmp( a, b )
def expend_sym_str(str_):
#Expend x2 -> xx
@ -202,6 +203,7 @@ def order_l_l_sym(l_l_sym):
#==========================
# We will order the symetry
#==========================
l_sym_without_header = sym_raw.split("\n")[3:-2]
l_l_sym_raw = [i.split() for i in l_sym_without_header]
l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
@ -343,7 +345,8 @@ pos = det_raw.rfind(token) + len(token)
det_without_header = det_raw[pos+2::]
d_rep={"+":"1","-":"0"}
from string import maketrans
trantab = maketrans("+-", "10")
det_without_header = det_raw[pos+2::]
@ -354,7 +357,7 @@ for line_raw in det_without_header.split("\n"):
try:
float(line)
except ValueError:
line= "".join(d_rep[x] if x in d_rep else x for x in line_raw)
line = line_raw.translate(trantab)
print line.strip()