From accf8c28f68ca7846a66e480c2d55af795f2710f Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 10 Apr 2023 16:50:55 +0200 Subject: [PATCH] added h_p in davidson diagonalization hS2 --- src/davidson/diagonalization_hs2_dressed.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index d37b7386..8117f320 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -465,7 +465,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ integer :: lwork, info double precision, allocatable :: work(:) - y = h +! y = h + y = h_p lwork = -1 allocate(work(1)) call dsygv(1,'V','U',shift2,y,size(y,1), &