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Fixed triplet

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This commit is contained in:
Anthony Scemama 2019-03-20 13:39:04 +01:00
parent dc5568c1cb
commit 8709ea8202
1 changed files with 7 additions and 6 deletions
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13
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -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 = <u_k | S_l> = <u_k| S2 |u_l> ! Compute s_kl = <u_k | S_l> = <u_k| S2 |u_l>
! ------------------------------------------- ! -------------------------------------------
! call dgemm('T','N', shift2, shift2, sze, &
! 1.d0, U, size(U,1), S, size(S,1), &
! 0.d0, s_, size(s_,1))
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k)
do j=1,shift2 do j=1,shift2
do i=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 do k=1,shift2
h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2 h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
enddo enddo
alpha = 0.1d0 if (only_expected_s2) then
h_p = h + alpha*h_p alpha = 0.1d0
h_p = h + alpha*h_p
else
alpha = 0.0001d0
h_p = h + alpha*h_p
endif
else else
h_p = h h_p = h
alpha = 0.d0 alpha = 0.d0