LCPQ/EMSL_Basis_Set_Exchange_Local
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Fix #8 Same coef in L for S and P issue

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Thomas Applencourt 2015-03-10 09:03:22 +01:00
parent 05553ec132
commit 284c697fab
2 changed files with 11 additions and 3 deletions
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2
EMSL_api.py
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@ -78,7 +78,7 @@ if __name__ == '__main__':
l = e.get_list_basis_available(elts) l = e.get_list_basis_available(elts)
for name, des, n in l: for name, des, n in l:
print name, "(",n,")","|", des print name, "(", n, ")", "|", des
# _ _ _ _____ _ _ # _ _ _ _____ _ _
# | | (_) | | | ___| | | | # | | (_) | | | ___| | | |

12
src/EMSL_utility.py
View File

@ -485,8 +485,11 @@ class EMSL_local:
body_s = [] body_s = []
body_p = [] body_p = []
print l_line_raw
for i_l in l_line_raw[begin + 1:end]: for i_l in l_line_raw[begin + 1:end]:
# one L => S & P
a = i_l.split() a = i_l.split()
common = "{:>3}".format(a[0]) common = "{:>3}".format(a[0])
@ -495,8 +498,13 @@ class EMSL_local:
tail_s = common + "{:>23.7f}".format(float(a[2])) tail_s = common + "{:>23.7f}".format(float(a[2]))
body_s.append(tail_s) body_s.append(tail_s)
tail_p = common + "{:>23.7f}".format(float(a[3])) # Is only a whan only 3 elements, coef for p == coef for s
body_p.append(tail_p) try:
tail_p = common + "{:>23.7f}".format(float(a[3]))
except IndexError:
tail_p = tail_s
finally:
body_p.append(tail_p)
l_line += [l_line_raw[begin].replace("L", "S")] l_line += [l_line_raw[begin].replace("L", "S")]
l_line += body_s l_line += body_s