From 50b015b4a6d67b878540b00deaa86921811c915e Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Thu, 24 Feb 2022 17:06:10 +0800 Subject: [PATCH] allow change thresh in get_uno --- automr/autocas.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/automr/autocas.py b/automr/autocas.py index 11dd983..f664048 100644 --- a/automr/autocas.py +++ b/automr/autocas.py @@ -44,7 +44,7 @@ def do_suhf(mf): return mf, no, noon, nacto, (nacta, nactb), ndb, nex -def get_uno(mf, st='st2', uks=False): +def get_uno(mf, st='st2', uks=False, thresh=1.98): mol = mf.mol mo = mf.mo_coeff S = mol.intor_symmetric('int1e_ovlp') @@ -57,7 +57,7 @@ def get_uno(mf, st='st2', uks=False): elif st=='st2': dm = mf.make_rdm1() unos, noon = get_uno_st2(dm[0] + dm[1], S) - nacto, ndb, nex = check_uno(noon) + nacto, ndb, nex = check_uno(noon, thresh) print('UNO ON:', noon) #ndb, nocc, nopen = idx #nacto = nocc - ndb @@ -69,6 +69,7 @@ def get_uno(mf, st='st2', uks=False): else: mf = mf.to_rhf() mf.mo_coeff = unos + #mf.mo_occ = noon print('UNO in active space') dump_mat.dump_mo(mol, unos[:,ndb:ndb+nacto], ncol=10) return mf, unos, noon, nacto, (nacta, nactb), ndb, nex