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Fix shell_index when converting file

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Anthony Scemama 2023-11-15 13:10:14 +01:00
parent d4d4393956
commit b5637661fa
1 changed files with 6 additions and 2 deletions
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8
bin/qp_convert_output_to_ezfio
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@ -224,14 +224,18 @@ def write_ezfio(res, filename):
exponent += [p.expo for p in b.prim] exponent += [p.expo for p in b.prim]
ang_mom.append(str.count(s, "z")) ang_mom.append(str.count(s, "z"))
shell_prim_num.append(len(b.prim)) shell_prim_num.append(len(b.prim))
shell_index += [nshell_tot+1] * len(b.prim) shell_index += [nshell_tot] * len(b.prim)
shell_num = len(ang_mom)
assert(shell_index[0] = 1)
assert(shell_index[-1] = shell_num)
# ~#~#~#~#~ # # ~#~#~#~#~ #
# W r i t e # # W r i t e #
# ~#~#~#~#~ # # ~#~#~#~#~ #
ezfio.set_basis_basis("Read from ResultsFile") ezfio.set_basis_basis("Read from ResultsFile")
ezfio.set_basis_shell_num(len(ang_mom)) ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_basis_nucleus_index(nucl_index) ezfio.set_basis_basis_nucleus_index(nucl_index)
ezfio.set_basis_prim_num(len(coefficient)) ezfio.set_basis_prim_num(len(coefficient))