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Fix max_memory in LASCI ci_cycle (issue #54)
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max_memory in the FCI kernel call in lasci_sync was incorrectly
overwritten to *remaining* memory, causing incorrect exceptions to
be raised. Just unset that kwarg since the corresponding member is
set correctly at object initialization.
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MatthewRHermes committed Dec 20, 2023
1 parent e53c318 commit 82b43ab
Showing 1 changed file with 0 additions and 2 deletions.
2 changes: 0 additions & 2 deletions my_pyscf/mcscf/lasci_sync.py
Original file line number Diff line number Diff line change
Expand Up @@ -263,7 +263,6 @@ def ci_cycle (las, mo, ci0, veff, h2eff_sub, casdm1frs, log):
las.nelecas_sub, h1eff_sub,
ci0)):
eri_cas = las.get_h2eff_slice (h2eff_sub, isub, compact=8)
max_memory = max(400, las.max_memory-lib.current_memory()[0])
orbsym = getattr (mo, 'orbsym', None)
if orbsym is not None:
i = ncas_cum[isub]
Expand All @@ -289,7 +288,6 @@ def ci_cycle (las, mo, ci0, veff, h2eff_sub, casdm1frs, log):

e_sub, fcivec = fcibox.kernel(h1e, eri_cas, ncas, nelecas,
ci0=fcivec, verbose=log,
max_memory=max_memory,
ecore=e0, orbsym=orbsym)
e_cas.append (e_sub)
ci1.append (fcivec)
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