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Fix ao_prim_num_max
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@ -142,6 +142,9 @@ def write_ezfio(res, filename):
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# W r i t e #
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# ~#~#~#~#~ #
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prim_num_max = max(num_prim)
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ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
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ezfio.set_ao_basis_ao_num(len(res.basis))
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ezfio.set_ao_basis_ao_nucl(at)
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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@ -162,11 +165,9 @@ def write_ezfio(res, filename):
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
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for i in range(len(res.basis)):
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coefficient[
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i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
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coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
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exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
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coefficient = reduce(lambda x, y: x + y, coefficient, [])
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