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https://github.com/LCPQ/quantum_package
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57 lines
2.8 KiB
Fortran
57 lines
2.8 KiB
Fortran
subroutine update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
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dressing_matrix_restart_2h1p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
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implicit none
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integer, intent(in) :: n_max_good_det
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integer, intent(inout) :: n_good_det
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integer(bit_kind), intent(inout) :: psi_good_det(N_int,2,n_max_good_det)
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double precision, intent(in) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
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double precision, intent(in) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
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double precision, intent(inout) :: dressing_matrix_restart_1h1p(N_det_generators_restart, N_det_generators_restart)
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double precision, intent(inout) :: dressing_matrix_restart_2h1p(N_det_generators_restart, N_det_generators_restart)
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double precision, intent(inout) :: dressing_restart_good_det(n_max_good_det,N_det_generators_restart)
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double precision, intent(inout) :: dressing_diag_good_det(n_max_good_det)
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use bitmasks
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integer :: k,l,degree
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logical, allocatable :: is_a_ref_det(:)
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integer, allocatable :: index_restart_generators(:)
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allocate(is_a_ref_det(N_det_generators),index_restart_generators(N_det_generators))
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is_a_ref_det = .False.
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do k = 1, N_det_generators
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do l = 1, N_det_generators_restart
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators_restart(1,1,l), degree, N_int)
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if(degree==0)then
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is_a_ref_det(k) = .True.
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index_restart_generators(k) = l
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endif
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enddo
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enddo
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do k = 1, N_det_generators
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if(is_a_ref_det(k))then
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do l = 1, N_det_generators
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if(.not.is_a_ref_det(l))cycle
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!!!! Dressing of the reference space in the order of the restart determinants
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dressing_matrix_restart_1h1p(index_restart_generators(l),index_restart_generators(k)) += dressing_matrix_1h1p(k,l)
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print*,' dressing_matrix_1h1p(k,l) = ',dressing_matrix_1h1p(k,l)
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dressing_matrix_restart_2h1p(index_restart_generators(l),index_restart_generators(k)) += dressing_matrix_2h1p(k,l)
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enddo
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else
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!!!! Incrementing the counting of the good determinants
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n_good_det +=1
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!!!! Adding the good determinant to the global_list (psi_good_det)
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do l = 1, N_int
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psi_good_det(l,1,n_good_det) = psi_det_generators(l,1,k)
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psi_good_det(l,2,n_good_det) = psi_det_generators(l,2,k)
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enddo
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!!! Storing the diagonal dressing of the good det
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dressing_diag_good_det(n_good_det) = dressing_matrix_1h1p(k,k) + dressing_matrix_2h1p(k,k)
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do l = 1, N_det_generators
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if(.not.is_a_ref_det(l))cycle
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!!! Storing the extra diagonal dressing of the good det with the restart determinants
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dressing_restart_good_det(n_good_det,index_restart_generators(l)) = dressing_matrix_1h1p(k,l) + dressing_matrix_2h1p(k,l)
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enddo
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endif
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enddo
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deallocate(is_a_ref_det,index_restart_generators)
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end
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