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Fixed unit bug

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This commit is contained in:
Loris Burth 2025-03-20 18:16:39 +01:00
parent 6755e7f365
commit ef50c07685
1 changed files with 2 additions and 1 deletions
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3
PyDuck.py
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@ -225,7 +225,8 @@ if args.use_cap:
"angular_points": "590",
"thresh": 10}
pc = pyopencap.CAP(cap_system, cap_dict, norb)
cap_ao = pc.get_ao_cap(ordering="pyscf")
# Get AO and convert from eV to Hartree
cap_ao = pc.get_ao_cap(ordering="pyscf")/27.211386245981
def write_matrix_to_file(matrix, size, file, cutoff=1e-15):