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added h_p in davidson diagonalization hS2
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eginer 2023-04-10 16:50:55 +02:00 committed by Anthony Scemama
parent dee12a7907
commit accf8c28f6
1 changed files with 2 additions and 1 deletions
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src/davidson/diagonalization_hs2_dressed.irp.f
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@ -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 integer :: lwork, info
double precision, allocatable :: work(:) double precision, allocatable :: work(:)
y = h ! y = h
y = h_p
lwork = -1 lwork = -1
allocate(work(1)) allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), & call dsygv(1,'V','U',shift2,y,size(y,1), &