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https://github.com/LCPQ/quantum_package
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undressing without s2_eig
This commit is contained in:
Yann Garniron
parent
2bf17db149
commit
611137fad0
@ -24,9 +24,13 @@ use selection_types
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subroutine delta_ij_done()
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use bitmasks
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implicit none
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integer :: i, n_det_add
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if(N_det /= N_det_delta_ij) stop "N_det /= N_det_delta_ij"
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call sort_selection_buffer(sb(1))
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do i=2,Nproc
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@ -36,10 +40,16 @@ subroutine delta_ij_done()
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call sort_selection_buffer(sb(1))
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call undress_with_alpha(sb(1)%det, sb(1)%cur)
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call fill_H_apply_buffer_no_selection(sb(1)%cur,sb(1)%det,N_int,0)
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call copy_H_apply_buffer_to_wf()
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if(N_det == N_det_delta_ij) stop "N_det == N_det_delta_ij"
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if (s2_eig.or.(N_states > 1) ) then
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call make_s2_eigenfunction
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print *, "***"
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print *, "*** WARNING - SHIFTED_BK currently does not support s2_eig ***"
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print *, "***"
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!call make_s2_eigenfunction
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endif
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!call save_wavefunction
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n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
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@ -47,13 +57,56 @@ subroutine delta_ij_done()
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call delete_selection_buffer(sb(i))
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call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
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end do
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!delta_ij = 0d0
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end subroutine
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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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subroutine undress_with_alpha(alpha, n_alpha)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha)
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integer, intent(in) :: n_alpha
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integer, allocatable :: minilist(:)
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integer(bit_kind), allocatable :: det_minilist(:,:,:)
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double precision, allocatable :: delta_ij_loc(:,:,:,:)
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integer :: i, j, k, ex, n_minilist, iproc
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double precision :: haa, contrib
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integer, external :: omp_get_thread_num
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allocate(minilist(N_det), det_minilist(N_int, 2, N_det), delta_ij_loc(N_states, N_det, 2, Nproc))
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delta_ij_loc = 0d0
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print *, "UNDRESSING..."
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!$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC,1) PRIVATE(i, j, iproc, n_minilist, ex) &
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!$OMP PRIVATE(det_minilist, minilist, haa, contrib)
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do i=1, n_alpha
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iproc = omp_get_thread_num()+1
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if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
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n_minilist = 0
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do j=1, N_det
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call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
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if(ex <= 2) then
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n_minilist += 1
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det_minilist(:,:,n_minilist) = psi_det(:,:,j)
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minilist(n_minilist) = j
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end if
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end do
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if(n_minilist > 0) then
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call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
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call dress_with_alpha_(N_states, N_det, N_int, delta_ij_loc(1,1,1,iproc), &
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minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, iproc)
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end if
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end do
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!$OMP END PARALLEL DO
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do i=Nproc,1,-1
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delta_ij_tmp(:,:,:) -= delta_ij_loc(:,:,:,i)
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end do
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end subroutine
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subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, 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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@ -62,25 +115,20 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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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, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
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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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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision :: haa, hij, sij
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double precision, external :: diag_H_mat_elem_fock
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double precision, intent(out) :: contrib
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double precision, intent(in) :: haa
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double precision :: hij, sij
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integer :: i,j,k,l,m, l_sd
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double precision :: hdress, sdress
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double precision :: de, a_h_psi(Nstates), c_alpha, contrib
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double precision :: de, a_h_psi(Nstates), c_alpha
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contrib = 0d0
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a_h_psi = 0d0
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if(current_generator_(iproc) /= i_gen) then
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current_generator_(iproc) = i_gen
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call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
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end if
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haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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do l_sd=1,n_minilist
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call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
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@ -107,7 +155,38 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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delta_ij_loc(i, minilist(l_sd), 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(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_sorted )
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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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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision, external :: diag_H_mat_elem_fock
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double precision :: haa, contrib
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if(current_generator_(iproc) /= i_gen) then
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current_generator_(iproc) = i_gen
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call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
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end if
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haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, iproc)
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call add_to_selection_buffer(sb(iproc), alpha, contrib)
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end subroutine
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