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Update qp_convert_qmcpack_to_ezfio.py

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Thomas Applencourt 2017-07-14 19:20:10 -05:00 committed by GitHub
parent 0483b7c3a0
commit 727b79bcab
1 changed files with 28 additions and 29 deletions
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57
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -129,27 +129,22 @@ print "END_BASIS_SET"
# #
# Function # Function
# #
def same_character(item1): #
return item1 == item1[0] * len(item1) d_gms_order ={ 0:["s"],
1:[ "x", "y", "z" ],
2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] }
def compare_gamess_style(item1, item2): def compare_gamess_style(item1, item2):
if len(item1) < len(item2): n1,n2 = map(len,(item1,item2))
return -1 assert (n1 == n2)
elif len(item1) > len(item2): try:
return 1 l = d_gms_order[n1]
elif same_character(item1) and same_character(item2): except KeyError:
if item1 < item2: raise (KeyError, "We dont handle L than 4")
return -1 else:
else: return l.index(item1) > l.index(item2)
return 1
elif same_character(item1) and not same_character(item2):
return -1
elif not same_character(item1) and same_character(item2):
return 1
else:
return compare_gamess_style(item1[:-1], item2[:-1])
def expend_sym_str(str_): def expend_sym_str(str_):
#Expend x2 -> xx #Expend x2 -> xx
@ -173,18 +168,22 @@ def expend_sym_l(l_l_sym):
return l_l_sym return l_l_sym
def n_orbital(n):
if n==0:
return 1
elif n==1:
return 3
else:
return 2*n_orbital(n-1)-n_orbital(n-2)+1
def get_nb_permutation(str_): def get_nb_permutation(str_):
if (str_) == 's': return 1
l = len(str_) - 1 else: return n_orbital(len(str_))
if l == 0:
return 1
else:
return 2 * (2 * l + 1)
def order_l_l_sym(l_l_sym): def order_l_l_sym(l_l_sym):
n = 1 n = 1
for i in range(len(l_l_sym)): iter_ = range(len(l_l_sym))
for i in iter_:
if n != 1: if n != 1:
n += -1 n += -1
continue continue
@ -196,13 +195,13 @@ def order_l_l_sym(l_l_sym):
key=lambda x: x[2], key=lambda x: x[2],
cmp=compare_gamess_style) cmp=compare_gamess_style)
return l_l_sym return l_l_sym
#========================== #==========================
# We will order the symetry # We will order the symetry
#========================== #==========================
l_sym_without_header = sym_raw.split("\n")[3:-2] 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_raw = [i.split() for i in l_sym_without_header]
l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw) l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
@ -355,7 +354,7 @@ for line_raw in det_without_header.split("\n"):
try: try:
float(line) float(line)
except ValueError: except ValueError:
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw]) line= "".join(d_rep[x] if x in d_rep else x for x in line_raw)
print line.strip() print line.strip()