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Improved state following

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This commit is contained in:
Anthony Scemama 2016-11-19 00:39:02 +01:00
parent 9a06b970de
commit fe11f2bace
3 changed files with 24 additions and 9 deletions
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2
plugins/MRCC_Utils/amplitudes.irp.f
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@ -89,7 +89,7 @@ END_PROVIDER
!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)& !$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s) !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
allocate(lref(N_det_non_ref)) allocate(lref(N_det_non_ref))
!$OMP DO schedule(static,10) !$OMP DO dynamic
do ppp=1,n_exc_active do ppp=1,n_exc_active
active_excitation_to_determinants_val(:,:,ppp) = 0d0 active_excitation_to_determinants_val(:,:,ppp) = 0d0
active_excitation_to_determinants_idx(:,ppp) = 0 active_excitation_to_determinants_idx(:,ppp) = 0

14
plugins/MRCC_Utils/davidson.irp.f
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@ -852,7 +852,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
! Compute overlap with U_in ! Compute overlap with U_in
! ------------------------- ! -------------------------
integer :: coord(2), order(N_st_diag) integer :: order(N_st_diag)
double precision :: cmax
overlap = -1.d0 overlap = -1.d0
do k=1,shift2 do k=1,shift2
do i=1,shift2 do i=1,shift2
@ -860,10 +861,15 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo enddo
enddo enddo
do k=1,N_st do k=1,N_st
coord = maxloc(overlap) cmax = -1.d0
order( coord(2) ) = coord(1)
do i=1,shift2 do i=1,shift2
overlap(coord(1),i) = -1.d0 if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,shift2
overlap(order(k),i) = -1.d0
enddo enddo
enddo enddo
overlap = y overlap = y

17
src/Davidson/diagonalization_hs2.irp.f
View File

@ -749,7 +749,11 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
if (state_following) then if (state_following) then
integer :: coord(2), order(N_st_diag) ! Compute overlap with U_in
! -------------------------
integer :: order(N_st_diag)
double precision :: cmax
overlap = -1.d0 overlap = -1.d0
do k=1,shift2 do k=1,shift2
do i=1,shift2 do i=1,shift2
@ -757,10 +761,15 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo enddo
enddo enddo
do k=1,N_st do k=1,N_st
coord = maxloc(overlap) cmax = -1.d0
order( coord(2) ) = coord(1)
do i=1,shift2 do i=1,shift2
overlap(coord(1),i) = -1.d0 if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,shift2
overlap(order(k),i) = -1.d0
enddo enddo
enddo enddo
overlap = y overlap = y