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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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commit
1fc6b914f3
@ -309,10 +309,19 @@ def write_ezfio(res, filename):
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MoMatrix = []
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sym0 = [i.sym for i in res.mo_sets[MO_type]]
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sym = [i.sym for i in res.mo_sets[MO_type]]
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sym = [i.sym for i in res.mo_sets[MO_type]]
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for i in range(len(sym)):
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sym[MOmap[i]] = sym0[i]
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irrep = {}
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for i in sym:
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irrep[i] = 0
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for i, j in enumerate(irrep.keys()):
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irrep[j] = i+1
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sym = [ irrep[k] for k in sym ]
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MoMatrix = []
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for i in range(len(MOs)):
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m = MOs[i]
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@ -329,6 +338,7 @@ def write_ezfio(res, filename):
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ezfio.set_mo_basis_mo_num(mo_num)
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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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ezfio.set_mo_basis_mo_symmetry(sym)
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print("OK")
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@ -32,6 +32,12 @@ doc: |MO| occupation numbers
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interface: ezfio
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size: (mo_basis.mo_num)
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[mo_symmetry]
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type: integer
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doc: MOs with the same integer belong to the same irrep.
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interface: ezfio
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size: (mo_basis.mo_num)
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[mo_class]
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type: MO_class
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doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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