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The User can now register its determinant into trexio format #80

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Merged
sunqm merged 16 commits into from
Nov 14, 2024
Merged

The User can now register its determinant into trexio format #80

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3c44c2a
Now the user can register the determiant in trexio
NastaMauger Nov 10, 2024
736c92b
Write the number of alpha and beta electrons to trexio
NastaMauger Nov 10, 2024
7434907
Trexio takes care of 0-based indices
NastaMauger Nov 10, 2024
f973bbd
Remove useless occsa_upshifted and occsb_uppshifted
NastaMauger Nov 10, 2024
6170349
Tighten criteria for the CI coefficent
NastaMauger Nov 10, 2024
94a0219
Correct 2/4 indention
NastaMauger Nov 10, 2024
9633736
Now Write determinants in chunk
NastaMauger Nov 11, 2024
b99019a
Clean the chunk function and correct the float issue
NastaMauger Nov 11, 2024
649d55d
Now the det_to_trexio needs the number of mo as an input to work
NastaMauger Nov 11, 2024
fddb383
Rolleback regarding mo_num: no need
NastaMauger Nov 11, 2024
5850ebb
Now the user can defined a CI threshold
NastaMauger Nov 12, 2024
1f18500
Change backend into the different reading functions
NastaMauger Nov 12, 2024
1c8a429
COrrect backend in correct function
NastaMauger Nov 12, 2024
73c47cc
Correct code as advised by q-posev
NastaMauger Nov 13, 2024
1626178
Remove blank line
NastaMauger Nov 14, 2024
43b630c
Update trexio.py
sunqm Nov 14, 2024
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2 changes: 0 additions & 2 deletions pyscf/tools/trexio.py
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Original file line number Diff line number Diff line change
Expand Up @@ -260,8 +260,6 @@ def det_to_trexio(mcscf, norb, nelec, filename, backend='h5'):

det_list = []
for a, b, coeff in zip(occsa, occsb, ci_values):
occsa_upshifted = [orb + 1 for orb in a]
occsb_upshifted = [orb + 1 for orb in b]
det_tmp = []
det_tmp += trexio_det.to_determinant_list(occsa_upshifted, int64_num)
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@q-posev q-posev Nov 10, 2024

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@NastaMauger you forgot to rename occsa_upshifted to occsa here (and same for occsb).

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@NastaMauger NastaMauger Nov 10, 2024

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My bad ! It is done now

det_tmp += trexio_det.to_determinant_list(occsb_upshifted, int64_num)
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