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Debug basis normalization

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This commit is contained in:
Loris Burth 2025-03-18 16:46:24 +01:00
parent d7418ae352
commit 6f187c92ce
1 changed files with 8 additions and 3 deletions
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11
PyDuck.py
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@ -161,9 +161,9 @@ if args.use_cap:
print(cap_system.get_overlap_mat("pyscf")) print(cap_system.get_overlap_mat("pyscf"))
print("pyscf") print("pyscf")
print(ovlp) print(ovlp)
if not(cap_system.check_overlap_mat(ovlp, "pyscf")): # if not(cap_system.check_overlap_mat(ovlp, "pyscf")):
raise Exception( # raise Exception(
"Provided cap basis does not match to the pyscf basis.") # "Provided cap basis does not match to the pyscf basis.")
cap_dict = {"cap_type": "box", cap_dict = {"cap_type": "box",
"cap_x": onset_x, "cap_x": onset_x,
"cap_y": onset_y, "cap_y": onset_y,
@ -172,7 +172,12 @@ if args.use_cap:
"angular_points": "590", "angular_points": "590",
"thresh": 10} "thresh": 10}
pc = pyopencap.CAP(cap_system, cap_dict, norb) pc = pyopencap.CAP(cap_system, cap_dict, norb)
pc.get_ao_cap(ordering="pyscf")
pc.renormalize_cap(ovlp, "pyscf")
cap_ao = pc.get_ao_cap(ordering="pyscf") cap_ao = pc.get_ao_cap(ordering="pyscf")
print(cap_ao)
print("S after normalizing")
print(cap_system.get_overlap_mat("pyscf"))
def write_matrix_to_file(matrix, size, file, cutoff=1e-15): def write_matrix_to_file(matrix, size, file, cutoff=1e-15):