mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
ebcbcd8d35
@ -89,7 +89,7 @@ END_PROVIDER
|
||||
!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
|
||||
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
|
||||
allocate(lref(N_det_non_ref))
|
||||
!$OMP DO schedule(static,10)
|
||||
!$OMP DO dynamic
|
||||
do ppp=1,n_exc_active
|
||||
active_excitation_to_determinants_val(:,:,ppp) = 0d0
|
||||
active_excitation_to_determinants_idx(:,ppp) = 0
|
||||
|
@ -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
|
||||
! -------------------------
|
||||
|
||||
integer :: coord(2), order(N_st_diag)
|
||||
integer :: order(N_st_diag)
|
||||
double precision :: cmax
|
||||
overlap = -1.d0
|
||||
do k=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
|
||||
do k=1,N_st
|
||||
coord = maxloc(overlap)
|
||||
order( coord(2) ) = coord(1)
|
||||
cmax = -1.d0
|
||||
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
|
||||
overlap = y
|
||||
|
@ -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
|
||||
|
||||
integer :: coord(2), order(N_st_diag)
|
||||
! Compute overlap with U_in
|
||||
! -------------------------
|
||||
|
||||
integer :: order(N_st_diag)
|
||||
double precision :: cmax
|
||||
overlap = -1.d0
|
||||
do k=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
|
||||
do k=1,N_st
|
||||
coord = maxloc(overlap)
|
||||
order( coord(2) ) = coord(1)
|
||||
cmax = -1.d0
|
||||
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
|
||||
overlap = y
|
||||
|
Loading…
Reference in New Issue
Block a user