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Update occ_num in qp_convert_output_to_ezfio
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@ -289,12 +289,17 @@ def write_ezfio(res, filename):
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for i in range(mo_num):
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energies.append(MOs[i].eigenvalue)
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OccNum = []
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if res.occ_num is not None:
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OccNum = []
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for i in MOindices:
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OccNum.append(res.occ_num[MO_type][i])
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else:
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for i in range(res.num_beta):
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OccNum.append(2.)
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for i in range(res.num_beta,res.num_alpha):
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OccNum.append(1.)
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while len(OccNum) < mo_num:
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while len(OccNum) < mo_num:
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OccNum.append(0.)
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MoMatrix = []
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@ -317,8 +322,9 @@ def write_ezfio(res, filename):
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# ~#~#~#~#~ #
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ezfio.set_mo_basis_mo_num(mo_num)
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ezfio.set_mo_basis_mo_occ(OccNum)
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ezfio.set_mo_basis_mo_coef(MoMatrix)
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ezfio.set_mo_basis_mo_occ(OccNum)
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print("OK")
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