From 82b43ab57339cd4709056a274db0cd0cee34c0a1 Mon Sep 17 00:00:00 2001 From: Matthew R Hermes Date: Wed, 20 Dec 2023 13:49:06 -0600 Subject: [PATCH] Fix max_memory in LASCI ci_cycle (issue #54) 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. --- my_pyscf/mcscf/lasci_sync.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/my_pyscf/mcscf/lasci_sync.py b/my_pyscf/mcscf/lasci_sync.py index e0b86bda..8934e30f 100644 --- a/my_pyscf/mcscf/lasci_sync.py +++ b/my_pyscf/mcscf/lasci_sync.py @@ -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] @@ -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)