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