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Solved an unnecessary dependency in the pull-request #92 #159

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Merged
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Aug 21, 2025
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Solved an unnecessary dependency in the pull-request #92 #159

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6 changes: 2 additions & 4 deletions pyscf/tools/trexio.py
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Original file line number Diff line number Diff line change
Expand Up @@ -460,8 +460,6 @@ def get_occsa_and_occsb(mcscf, norb, nelec, ci_threshold=0.):
return occsa_sorted, occsb_sorted, ci_values_sorted, num_determinants

def det_to_trexio(mcscf, norb, nelec, trexio_file, ci_threshold=0., chunk_size=100000):
from trexio_tools.group_tools import determinant as trexio_det

ncore = mcscf.ncore
int64_num = trexio.get_int64_num(trexio_file)

Expand All @@ -472,8 +470,8 @@ def det_to_trexio(mcscf, norb, nelec, trexio_file, ci_threshold=0., chunk_size=1
occsa_upshifted = [orb for orb in range(ncore)] + [orb+ncore for orb in a]
occsb_upshifted = [orb for orb in range(ncore)] + [orb+ncore for orb in b]
det_tmp = []
det_tmp += trexio_det.to_determinant_list(occsa_upshifted, int64_num)
det_tmp += trexio_det.to_determinant_list(occsb_upshifted, int64_num)
det_tmp += trexio.to_bitfield_list(int64_num, occsa_upshifted)
det_tmp += trexio.to_bitfield_list(int64_num, occsb_upshifted)
det_list.append(det_tmp)

if num_determinants > chunk_size:
Expand Down