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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-23 11:17:33 +02:00

undressing without s2_eig

This commit is contained in:
Yann Garniron 2018-03-23 11:06:52 +01:00
parent 2bf17db149
commit 611137fad0

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@ -24,9 +24,13 @@ use selection_types
subroutine delta_ij_done()
use bitmasks
implicit none
integer :: i, n_det_add
if(N_det /= N_det_delta_ij) stop "N_det /= N_det_delta_ij"
call sort_selection_buffer(sb(1))
do i=2,Nproc
@ -36,10 +40,16 @@ subroutine delta_ij_done()
call sort_selection_buffer(sb(1))
call undress_with_alpha(sb(1)%det, sb(1)%cur)
call fill_H_apply_buffer_no_selection(sb(1)%cur,sb(1)%det,N_int,0)
call copy_H_apply_buffer_to_wf()
if(N_det == N_det_delta_ij) stop "N_det == N_det_delta_ij"
if (s2_eig.or.(N_states > 1) ) then
call make_s2_eigenfunction
print *, "***"
print *, "*** WARNING - SHIFTED_BK currently does not support s2_eig ***"
print *, "***"
!call make_s2_eigenfunction
endif
!call save_wavefunction
n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
@ -47,11 +57,54 @@ subroutine delta_ij_done()
call delete_selection_buffer(sb(i))
call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
end do
!delta_ij = 0d0
end subroutine
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
subroutine undress_with_alpha(alpha, n_alpha)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha)
integer, intent(in) :: n_alpha
integer, allocatable :: minilist(:)
integer(bit_kind), allocatable :: det_minilist(:,:,:)
double precision, allocatable :: delta_ij_loc(:,:,:,:)
integer :: i, j, k, ex, n_minilist, iproc
double precision :: haa, contrib
integer, external :: omp_get_thread_num
allocate(minilist(N_det), det_minilist(N_int, 2, N_det), delta_ij_loc(N_states, N_det, 2, Nproc))
delta_ij_loc = 0d0
print *, "UNDRESSING..."
!$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC,1) PRIVATE(i, j, iproc, n_minilist, ex) &
!$OMP PRIVATE(det_minilist, minilist, haa, contrib)
do i=1, n_alpha
iproc = omp_get_thread_num()+1
if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
n_minilist = 0
do j=1, N_det
call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
if(ex <= 2) then
n_minilist += 1
det_minilist(:,:,n_minilist) = psi_det(:,:,j)
minilist(n_minilist) = j
end if
end do
if(n_minilist > 0) then
call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
call dress_with_alpha_(N_states, N_det, N_int, delta_ij_loc(1,1,1,iproc), &
minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, iproc)
end if
end do
!$OMP END PARALLEL DO
do i=Nproc,1,-1
delta_ij_tmp(:,:,:) -= delta_ij_loc(:,:,:,i)
end do
end subroutine
subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, iproc)
use bitmasks
implicit none
BEGIN_DOC
@ -62,25 +115,20 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision :: haa, hij, sij
double precision, external :: diag_H_mat_elem_fock
double precision, intent(out) :: contrib
double precision, intent(in) :: haa
double precision :: hij, sij
integer :: i,j,k,l,m, l_sd
double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates), c_alpha, contrib
double precision :: de, a_h_psi(Nstates), c_alpha
contrib = 0d0
a_h_psi = 0d0
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
@ -107,6 +155,37 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do
end do
end subroutine
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_sorted )
!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)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision, external :: diag_H_mat_elem_fock
double precision :: haa, contrib
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, iproc)
call add_to_selection_buffer(sb(iproc), alpha, contrib)