PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00
Code Releases Activity

minor fixes in davidson

Browse Source
This commit is contained in:
Kevin Gasperich 2020-05-07 17:29:16 -05:00
parent c120ccf523
commit 95294eaf14
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -1176,7 +1176,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
do i=1,shift2
s_(i,j) = (0.d0,0.d0)
do k=1,sze
s_(i,j) = s_(i,j) + dconjg(U(k,i)) * cmplx(S(k,j))
s_(i,j) = s_(i,j) + dconjg(U(k,i)) * dcmplx(S(k,j))
enddo
enddo
enddo
@ -1188,7 +1188,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
!todo: why not size(h,1)?
call zgemm('C','N', shift2, shift2, sze, &
(1.d0,0.d0), U, size(U,1), W, size(W,1), &
(0.d0,0.d0), h, size(h_p,1))
(0.d0,0.d0), h, size(h,1))
! Penalty method
! --------------