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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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eginer 2024-02-26 15:33:47 +01:00
commit 1fc6b914f3
2 changed files with 17 additions and 1 deletions
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12
bin/qp_convert_output_to_ezfio
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@ -309,10 +309,19 @@ def write_ezfio(res, filename):
MoMatrix = [] MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]] sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]] sym = [i.sym for i in res.mo_sets[MO_type]]
for i in range(len(sym)): for i in range(len(sym)):
sym[MOmap[i]] = sym0[i] sym[MOmap[i]] = sym0[i]
irrep = {}
for i in sym:
irrep[i] = 0
for i, j in enumerate(irrep.keys()):
irrep[j] = i+1
sym = [ irrep[k] for k in sym ]
MoMatrix = [] MoMatrix = []
for i in range(len(MOs)): for i in range(len(MOs)):
m = MOs[i] m = MOs[i]
@ -329,6 +338,7 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_coef(MoMatrix) ezfio.set_mo_basis_mo_coef(MoMatrix)
ezfio.set_mo_basis_mo_occ(OccNum) ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_symmetry(sym)
print("OK") print("OK")

6
src/mo_basis/EZFIO.cfg
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@ -32,6 +32,12 @@ doc: |MO| occupation numbers
interface: ezfio interface: ezfio
size: (mo_basis.mo_num) size: (mo_basis.mo_num)
[mo_symmetry]
type: integer
doc: MOs with the same integer belong to the same irrep.
interface: ezfio
size: (mo_basis.mo_num)
[mo_class] [mo_class]
type: MO_class type: MO_class
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`