From 8709ea8202dd6b67b7224417a0389ed5d57dfe7a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Mar 2019 13:39:04 +0100 Subject: [PATCH] Fixed triplet --- src/davidson/diagonalization_hs2_dressed.irp.f | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index f70fe78b..47052595 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -408,10 +408,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ ! Compute s_kl = = ! ------------------------------------------- -! call dgemm('T','N', shift2, shift2, sze, & -! 1.d0, U, size(U,1), S, size(S,1), & -! 0.d0, s_, size(s_,1)) - !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) do j=1,shift2 do i=1,shift2 @@ -438,8 +434,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ do k=1,shift2 h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2 enddo - alpha = 0.1d0 - h_p = h + alpha*h_p + if (only_expected_s2) then + alpha = 0.1d0 + h_p = h + alpha*h_p + else + alpha = 0.0001d0 + h_p = h + alpha*h_p + endif else h_p = h alpha = 0.d0