LCPQ/EMSL_Basis_Set_Exchange_Local
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Working (maybe) L convertion

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Thomas Applencourt 2015-01-09 14:01:27 +01:00
parent 45e0dfb854
commit 01d5928155
1 changed files with 16 additions and 3 deletions
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19
src/EMSL_utility.py
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@ -310,13 +310,26 @@ class EMSL_local:
for type_, begin, end in get_list_type(l_line_raw):
if not(with_l) and type_ in "L":
body = l_line_raw[begin + 1:end]
body_s = body_p = []
for i_l in l_line_raw[begin + 1:end]:
a = i_l.split()
common = "{:>3}".format(a[0])
common += "{:>15.7f}".format(float(a[1]))
tail_s = common + "{:>23.7f}".format(float(a[2]))
body_s.append(tail_s)
tail_p = common + "{:>23.7f}".format(float(a[3]))
body_p.append(tail_p)
l_line += [l_line_raw[begin].replace("L", "S")]
l_line += body
l_line += body_s
l_line += [l_line_raw[begin].replace("L", "P")]
l_line += body
l_line += body_p
else:
l_line += l_line_raw[begin:end]