mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
to be cleaned - addition mrcc
This commit is contained in:
parent
1d6de29c46
commit
65765b9261
@ -1,3 +1,5 @@
|
||||
use bitmasks
|
||||
|
||||
subroutine generator_start(i_gen, iproc, interesting)
|
||||
implicit none
|
||||
integer, intent(in) :: i_gen, iproc
|
||||
@ -18,7 +20,9 @@ end subroutine
|
||||
&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_hla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_sla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), sorted_mini, (N_int,2,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer, excs_ , (0:2,2,2,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_buf , (N_det, Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, phases_, (N_det, Nproc) ]
|
||||
BEGIN_DOC
|
||||
! temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
|
||||
@ -26,7 +30,126 @@ END_DOC
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_detsorted, (N_int,2,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_ref_detsorted_idx, (N_det_ref) ]
|
||||
implicit none
|
||||
|
||||
psi_ref_detsorted = psi_ref(:,:,:N_det_ref)
|
||||
call sort_det(psi_ref_detsorted, psi_ref_detsorted_idx, N_det_ref, n_int)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!delta_ij_loc(:,:,1) : dressing column for H
|
||||
!delta_ij_loc(:,:,2) : dressing column for S2
|
||||
!i_gen : generator index in psi_det_generators
|
||||
!minilist : indices of determinants connected to alpha ( in psi_det )
|
||||
!n_minilist : size of minilist
|
||||
!alpha : alpha determinant
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
|
||||
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
|
||||
integer,intent(in) :: minilist(n_minilist)
|
||||
integer(bit_kind) :: dettmp(Nint,2), tmp
|
||||
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
|
||||
double precision :: hij, sij
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: c_alpha(N_states)
|
||||
double precision :: hdress, sdress
|
||||
integer :: i, l_sd, j, k, i_I, s, ni
|
||||
logical :: ok
|
||||
double precision :: phase, phase2
|
||||
integer :: degree, exc(0:2,2,2)
|
||||
integer(8), save :: diamond = 0
|
||||
if(n_minilist == 1) return
|
||||
!check if not linked to reference
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) then
|
||||
return
|
||||
end if
|
||||
end do
|
||||
|
||||
sorted_mini(:,:,:n_minilist,iproc) = det_minilist(:,:,:)
|
||||
call sort_det(sorted_mini(1,1,1,iproc), idx_buf(1,iproc), n_minilist, nint)
|
||||
|
||||
c_alpha = 0d0
|
||||
|
||||
do i=1,n_minilist
|
||||
!call get_excitation_degree(alpha, psi_ref(1,1,i_I), degree, nint)
|
||||
!if(degree > 4) cycle
|
||||
do s=1,2
|
||||
do ni=1,nint
|
||||
dettmp(ni,s) = alpha(ni,s)-sorted_mini(ni,s,i,iproc)
|
||||
end do
|
||||
end do
|
||||
i_I=1
|
||||
j=i+1
|
||||
|
||||
diamondloop : do while(i_I <= N_det_ref .and. j <= n_minilist)
|
||||
|
||||
do s=1,2
|
||||
do ni=nint,1,-1
|
||||
if(sorted_mini(ni,s,j,iproc) - psi_ref_detsorted(ni,s,i_I) > dettmp(ni,s)) then
|
||||
i_I += 1
|
||||
cycle diamondloop
|
||||
else if(sorted_mini(ni,s,j,iproc) - psi_ref_detsorted(ni,s,i_I) < dettmp(ni,s)) then
|
||||
j += 1
|
||||
cycle diamondloop
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
!check potential diamond found
|
||||
|
||||
do s=1,2
|
||||
do ni=1,nint
|
||||
tmp = ieor(sorted_mini(ni,s,i,iproc), sorted_mini(ni,s,j,iproc))
|
||||
tmp = ieor(tmp, psi_ref_detsorted(ni,s,i_I))
|
||||
tmp = ieor(tmp, alpha(ni,s))
|
||||
if(tmp /= 0_8) then
|
||||
!print *, "fake diamond spotted"
|
||||
!i_I += 1
|
||||
j += 1
|
||||
cycle diamondloop
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
!diamond += 1
|
||||
!if(mod(diamond,100000) == 1) print *, "diam", diamond
|
||||
!diamond found
|
||||
if(det_minilist(1,1,idx_buf(j,iproc)) /= sorted_mini(1,1,j,iproc)) stop "STOOPE"
|
||||
call get_excitation(psi_ref_detsorted(1,1,i_I),det_minilist(1,1,idx_buf(j,iproc)),exc,degree,phase,Nint)
|
||||
call get_excitation(alpha,det_minilist(1,1,idx_buf(i,iproc)),exc,degree,phase2,Nint)
|
||||
|
||||
do s=1,Nstates
|
||||
c_alpha(s) += psi_ref_coef(psi_ref_detsorted_idx(i_I), s) * dij(psi_ref_detsorted_idx(i_I), idx_non_ref_rev(minilist(idx_buf(i,iproc))), s) &
|
||||
* dij(psi_ref_detsorted_idx(i_I), idx_non_ref_rev(minilist(idx_buf(j,iproc))), s) * phase * phase2
|
||||
end do
|
||||
!i_I += 1
|
||||
j += 1
|
||||
end do diamondloop
|
||||
end do
|
||||
|
||||
if(maxval(c_alpha) == 0d0 .and. minval(c_alpha) == 0d0) return
|
||||
|
||||
do i=1,n_minilist
|
||||
call i_h_j_s2(alpha,det_minilist(1,1,i),N_int,hij, sij)
|
||||
do s=1,Nstates
|
||||
hdress = c_alpha(s) * hij
|
||||
sdress = c_alpha(s) * sij
|
||||
delta_ij_loc(s, minilist(i), 1) += hdress
|
||||
delta_ij_loc(s, minilist(i), 2) += sdress
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer_neu(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -50,8 +173,9 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
|
||||
logical :: ok
|
||||
double precision :: phase, phase2
|
||||
integer :: degree, exc(0:2,2,2)
|
||||
integer(8), save :: diamond = 0
|
||||
if(n_minilist == 1) return
|
||||
!chekc actutally not linked to reference
|
||||
!check if not linked to reference
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) then
|
||||
return
|
||||
@ -61,6 +185,9 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
|
||||
c_alpha = 0d0
|
||||
|
||||
do i_I=1,N_det_ref
|
||||
call get_excitation_degree(alpha, psi_ref(1,1,i_I), degree, nint)
|
||||
if(degree > 4) cycle
|
||||
|
||||
do i=1,n_minilist
|
||||
diamondloop : do j=i+1,n_minilist
|
||||
do s=1,2
|
||||
@ -72,6 +199,8 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
|
||||
end do
|
||||
end do
|
||||
!diamond found
|
||||
diamond += 1
|
||||
if(mod(diamond,10000) == 1) print *, "diam", diamond
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,j),exc,degree,phase,Nint)
|
||||
call get_excitation(alpha,det_minilist(1,1,i),exc,degree,phase2,Nint)
|
||||
|
Loading…
Reference in New Issue
Block a user