From f051750fd331173440d2de23ace4ec2892f4e1da Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 17 Feb 2021 18:05:49 +0100 Subject: [PATCH] Minor changes --- src/davidson/diagonalization_hcsf_dressed.irp.f | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index dc3ab659..53c1c28a 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -401,8 +401,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N if (state_following) then overlap = -1.d0 - do k=1,shift2 - do i=1,shift2 + do i=1,shift2 + do k=1,shift2 overlap(k,i) = dabs(y(k,i)) enddo enddo @@ -437,15 +437,15 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N call dgemm('N','N', sze_csf, N_st_diag, shift2, & 1.d0, U_csf, size(U_csf,1), y, size(y,1), 0.d0, U_csf(1,shift2+1), size(U_csf,1)) + call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift2+1),U) + call dgemm('N','N', sze_csf, N_st_diag, shift2, & 1.d0, W_csf, size(W_csf,1), y, size(y,1), 0.d0, W_csf(1,shift2+1), size(W_csf,1)) + call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift2+1),W) ! Compute residual vector and davidson step ! ----------------------------------------- - call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift2+1),U) - call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift2+1),W) - !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) do k=1,N_st_diag do i=1,sze @@ -510,7 +510,6 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) - do k=1,N_st_diag do i=1,sze_csf U_csf(i,k) = u_in(i,k) @@ -518,6 +517,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N enddo call convertWFfromCSFtoDET(N_st_diag,U_csf,U) + call convertWFfromCSFtoDET(N_st_diag,W_csf,W) ! Adjust the phase do j=1,N_st_diag