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https://github.com/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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@ -78,7 +78,7 @@ if __name__ == '__main__':
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l = e.get_list_basis_available(elts)
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for name, des, n in l:
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print name, "(",n,")","|", des
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print name, "(", n, ")", "|", des
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# _ _ _ _____ _ _
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# | | (_) | | | ___| | | |
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@ -485,8 +485,11 @@ class EMSL_local:
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body_s = []
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body_p = []
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print l_line_raw
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for i_l in l_line_raw[begin + 1:end]:
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# one L => S & P
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a = i_l.split()
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common = "{:>3}".format(a[0])
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@ -495,8 +498,13 @@ class EMSL_local:
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tail_s = common + "{:>23.7f}".format(float(a[2]))
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body_s.append(tail_s)
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tail_p = common + "{:>23.7f}".format(float(a[3]))
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body_p.append(tail_p)
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# Is only a whan only 3 elements, coef for p == coef for s
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try:
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tail_p = common + "{:>23.7f}".format(float(a[3]))
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except IndexError:
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tail_p = tail_s
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finally:
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body_p.append(tail_p)
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l_line += [l_line_raw[begin].replace("L", "S")]
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l_line += body_s
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