LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

added h_p in davidson diagonalization hS2

Browse Source
This commit is contained in:
eginer 2023-04-10 16:50:55 +02:00
parent f4bcf66b9b
commit 042159a134
1 changed files with 2 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -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), &