mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Update qp_convert_qmcpack_to_ezfio.py
This commit is contained in:
Thomas Applencourt
GitHub
parent
8c341dde9e
commit
1a2e605d08
@ -91,7 +91,7 @@ process = subprocess.Popen(
|
||||
stdout=subprocess.PIPE)
|
||||
out, err = process.communicate()
|
||||
|
||||
basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
|
||||
basis_raw, sym_raw, _ = out.split("\n\n\n")
|
||||
|
||||
# _ __
|
||||
# |_) _. _ o _ (_ _ _|_
|
||||
@ -113,8 +113,6 @@ for i, (a,b) in enumerate(zip(l_label,l_basis_raw)):
|
||||
if a not in a_already_print:
|
||||
l_basis_clean.append(b.replace('Atom {0}'.format(i + 1), a))
|
||||
a_already_print.append(a)
|
||||
else:
|
||||
continue
|
||||
|
||||
print "BEGIN_BASIS_SET\n"
|
||||
print "\n\n".join(l_basis_clean)
|
||||
@ -129,25 +127,35 @@ print "END_BASIS_SET"
|
||||
#
|
||||
# Function
|
||||
#
|
||||
d_gms_order ={ 0:["s"],
|
||||
def compute_L(str_):
|
||||
return 0 if str_ == 's' else len(str_)
|
||||
|
||||
#Total angular momentum -> Angulaar momentun
|
||||
d_order_gms ={ 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"] }
|
||||
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):
|
||||
n1,n2 = map(len,(item1,item2))
|
||||
assert (n1 == n2)
|
||||
try:
|
||||
l = d_gms_order[n1]
|
||||
except KeyError:
|
||||
raise (KeyError, "We dont handle L than 4")
|
||||
else:
|
||||
a = l.index(item1)
|
||||
b = l.index(item2)
|
||||
return cmp( a, b )
|
||||
''' Order by total angular momentum first
|
||||
theb by the special gms order'''
|
||||
|
||||
def expend_sym_str(str_):
|
||||
n1,n2 = map(compute_L,(item1,item2))
|
||||
if n1 != n2:
|
||||
return cmp(n1,n2)
|
||||
|
||||
try:
|
||||
l = d_order_gms[n1]
|
||||
except KeyError:
|
||||
return 0
|
||||
# raise (KeyError, "We dont handle L than 4")
|
||||
else:
|
||||
a,b = map(l.index, (item1,item2))
|
||||
return cmp( a, b )
|
||||
|
||||
def expend_angular_momentum(str_):
|
||||
#Expend x2 -> xx
|
||||
# yx2 -> xxy
|
||||
for i, c in enumerate(str_):
|
||||
@ -159,45 +167,7 @@ def expend_sym_str(str_):
|
||||
str_ = str_[:i - 1] + str_[i - 1] * n + str_[i + 1:]
|
||||
|
||||
#Order by frequency
|
||||
return "".join(sorted(str_, key=str_.count, reverse=True))
|
||||
|
||||
|
||||
def expend_sym_l(l_l_sym):
|
||||
for l in l_l_sym:
|
||||
l[2] = expend_sym_str(l[2])
|
||||
|
||||
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_):
|
||||
if (str_) == 's': return 1
|
||||
else: return n_orbital(len(str_))
|
||||
|
||||
def order_l_l_sym(l_l_sym):
|
||||
n = 1
|
||||
iter_ = range(len(l_l_sym))
|
||||
for i in iter_:
|
||||
if n != 1:
|
||||
n += -1
|
||||
continue
|
||||
|
||||
l = l_l_sym[i]
|
||||
n = get_nb_permutation(l[2])
|
||||
|
||||
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
|
||||
return ''.join(sorted(str_, key=str_.count, reverse=True))
|
||||
|
||||
|
||||
#==========================
|
||||
@ -206,8 +176,9 @@ 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]
|
||||
l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
|
||||
l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
|
||||
l_l_sym_expend_sym = [ [i,n, expend_angular_momentum(l)] for i,n,l in l_l_sym_raw]
|
||||
l_l_sym_ordered = sorted(l_l_sym_expend_sym, key=lambda x: x[2], cmp=compare_gamess_style)
|
||||
|
||||
|
||||
#========
|
||||
#MO COEF
|
||||
@ -331,6 +302,12 @@ if do_pseudo:
|
||||
# | \ _ _|_
|
||||
# |_/ (/_ |_
|
||||
#
|
||||
|
||||
psi_coef = ezfio.get_determinants_psi_coef()
|
||||
psi_det = ezfio.get_determinants_psi_det()
|
||||
bit_kind = ezfio.get_determinants_bit_kind()
|
||||
|
||||
|
||||
print ""
|
||||
print "BEGIN_DET"
|
||||
print ""
|
||||
@ -338,27 +315,17 @@ print "mo_num", mo_num
|
||||
print "det_num", n_det
|
||||
print ""
|
||||
|
||||
state = 0
|
||||
psi_coef = psi_coef[state]
|
||||
|
||||
encode = 8*bit_kind
|
||||
|
||||
token = "Determinants ::"
|
||||
pos = det_raw.rfind(token) + len(token)
|
||||
decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)
|
||||
for coef, (det_a, det_b) in zip(psi_coef, psi_det):
|
||||
|
||||
det_without_header = det_raw[pos+2::]
|
||||
|
||||
from string import maketrans
|
||||
trantab = maketrans("+-", "10")
|
||||
|
||||
det_without_header = det_raw[pos+2::]
|
||||
|
||||
for line_raw in det_without_header.split("\n"):
|
||||
line = line_raw
|
||||
|
||||
if line_raw:
|
||||
try:
|
||||
float(line)
|
||||
except ValueError:
|
||||
line = line_raw.translate(trantab)
|
||||
|
||||
print line.strip()
|
||||
print coef
|
||||
print decode(det_a)
|
||||
print decode(det_b)
|
||||
print ''
|
||||
|
||||
print "END_DET"
|
||||
|
||||
Loading…
Reference in New Issue
Block a user