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https://github.com/LCPQ/quantum_package
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67 lines
2.3 KiB
Fortran
67 lines
2.3 KiB
Fortran
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
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&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
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implicit none
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BEGIN_DOC
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! Temporary arrays for speedup
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END_DOC
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current_generator_(:) = 0
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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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!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,Ndet,2)
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integer :: j, j_mini, i_state
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double precision :: c_alpha(N_states), h_alpha_alpha, hdress, sdress
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double precision :: i_h_alpha, i_s_alpha, alpha_h_psi(N_states)
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double precision, external :: diag_H_mat_elem_fock
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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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h_alpha_alpha = 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 i_H_psi_minilist(alpha,det_minilist,minilist,n_minilist,psi_coef,N_int,n_minilist,size(psi_coef,1),N_states,alpha_h_psi)
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do i_state=1,N_states
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if (h_alpha_alpha - dress_e0_denominator(i_state) > 0.1d0 ) then
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c_alpha(i_state) = alpha_h_psi(i_state) / &
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(dress_e0_denominator(i_state) - h_alpha_alpha)
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else
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c_alpha(i_state) = 0.d0
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endif
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enddo
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do j_mini=1,n_minilist
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j = minilist(j_mini)
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call i_H_j (det_minilist(1,1,j_mini),alpha,N_int,i_h_alpha)
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call get_s2(det_minilist(1,1,j_mini),alpha,N_int,i_s_alpha)
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do i_state=1,N_states
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hdress = c_alpha(i_state) * i_h_alpha
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sdress = c_alpha(i_state) * i_s_alpha
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!$OMP ATOMIC
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delta_ij_loc(i_state,j,1) = delta_ij_loc(i_state,j,1) + hdress
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!$OMP ATOMIC
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delta_ij_loc(i_state,j,2) = delta_ij_loc(i_state,j,2) + sdress
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enddo
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enddo
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end subroutine
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