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Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!

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This commit is contained in:
TApplencourt 2016-02-08 11:10:24 +01:00
parent ad21a3b8ce
commit 8c5338a081
1 changed files with 14 additions and 21 deletions
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35
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
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@ -175,29 +175,31 @@ def get_nb_permutation(str_):
def order_l_l_sym(l_l_sym):
l_l_sym_iter = iter(l_l_sym)
for i, l in enumerate(l_l_sym_iter):
n = get_nb_permutation(l[2])
n = 1
for i in range(len(l_l_sym)):
if n != 1:
l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
key=lambda x: x[2],
cmp=compare_gamess_style)
for next_ in range(n - 1):
next(l_l_sym_iter)
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
#==========================
# 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)
l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
#========
#MO COEF
#========
@ -220,14 +222,6 @@ def order_phase(mo_coef):
mo_coef_phase.append(ii)
return mo_coef_phase
def order_by_sim(mo_coef, l_l_sym):
l_sym_oder = [int(l[0]) - 1 for l in l_l_sym]
mo_coef_order = [[x for (y, x) in sorted(zip(l_sym_oder, i))]
for i in mo_coef]
return mo_coef_order
def chunked(l, chunks_size):
l_block = []
for i in l:
@ -264,9 +258,8 @@ def print_mo_coef(mo_coef_block, l_l_sym):
mo_coef = ezfio.get_mo_basis_mo_coef()
#mo_coef_phase = order_phase(mo_coef)
mo_coef_phase = mo_coef
mo_coef_phase_order = order_by_sim(mo_coef_phase, l_l_sym_ordered)
mo_coef_phase_order = mo_coef_phase
mo_coef_transp = zip(*mo_coef_phase_order)
mo_coef_block = chunked(mo_coef_transp, 4)
print_mo_coef(mo_coef_block, l_l_sym_ordered)