LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 06:22:04 +02:00
Code Releases Activity

fixed complex kind

Browse Source
This commit is contained in:
Kevin Gasperich 2020-03-06 08:46:10 -06:00
parent bb8d52fc69
commit 8bfac5669a
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -1092,7 +1092,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
else
call h_s2_u_0_nstates_openmp_complex(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
endif
S(1:sze,shift+1:shift+N_st_diag) = cmplx(S_d(1:sze,1:N_st_diag),kind(1.e0))
S(1:sze,shift+1:shift+N_st_diag) = cmplx(S_d(1:sze,1:N_st_diag))
else
! Already computed in update below
continue
@ -1162,7 +1162,7 @@ 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),kind(1.d0))
s_(i,j) = s_(i,j) + dconjg(U(k,i)) * cmplx(S(k,j))
enddo
enddo
enddo
@ -1306,7 +1306,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
call zgemm('N','N', sze, N_st_diag, shift2, &
(1.d0,0.d0), W, size(W,1), y, size(y,1), (0.d0,0.d0), W(1,shift2+1), size(W,1))
y_s(:,:) = cmplx(y(:,:),kind(1.e0))
y_s(:,:) = cmplx(y(:,:))
call cgemm('N','N', sze, N_st_diag, shift2, &
(1.e0,0.e0), S, size(S,1), y_s, size(y_s,1), (0.e0,0.e0), S(1,shift2+1), size(S,1))
@ -1413,7 +1413,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
enddo
do j=1,N_st_diag
do i=1,sze
S_d(i,j) = cmplx(S(i,j),kind(1.d0))
S_d(i,j) = cmplx(S(i,j))
enddo
enddo