From 27ef2ff39fb8fbb7948b7841e3c2937e9b967177 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 4 Feb 2022 15:01:08 +0100 Subject: [PATCH] Fix Davidson --- .../diagonalization_hcsf_dressed.irp.f | 23 ++++++------------- .../diagonalization_hs2_dressed.irp.f | 10 ++++---- 2 files changed, 12 insertions(+), 21 deletions(-) diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index b6f438a0..0c3c6f92 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -299,7 +299,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter - if ((iter > 1).or.(itertot == 1)) then +! if ((iter > 1).or.(itertot == 1)) then ! Compute |W_k> = \sum_i |i> ! ----------------------------------- @@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N else call H_u_0_nstates_openmp(W,U,N_st_diag,sze) endif - else - ! Already computed in update below - continue - endif +! else +! ! Already computed in update below +! continue +! endif if (dressing_state > 0) then @@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N enddo - ! Re-contract U and update W - ! -------------------------------- - - call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & - W_csf, size(W_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 - W_csf(i,k) = u_in(i,k) - enddo - enddo - call convertWFfromCSFtoDET(N_st_diag,W_csf,W) + ! Re-contract U + ! ------------- 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)) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 1a27a75e..d37b7386 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -349,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter - if ((iter > 1).or.(itertot == 1)) then +! if ((iter > 1).or.(itertot == 1)) then ! Compute |W_k> = \sum_i |i> ! ----------------------------------- @@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) endif S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag)) - else - ! Already computed in update below - continue - endif +! else +! ! Already computed in update below +! continue +! endif if (dressing_state > 0) then