LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-06 19:25:49 +02:00
Code Releases Activity

Added mo_symmetry in qp_convert

Browse Source
This commit is contained in:
Anthony Scemama 2024-02-23 13:16:55 +01:00
parent ad1fd55fe9
commit 9c49be2f59
1 changed files with 11 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
bin/qp_convert_output_to_ezfio
View File

@ -313,6 +313,15 @@ def write_ezfio(res, filename):
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")