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https://github.com/QuantumPackage/qp2.git
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270 lines
9.6 KiB
Fortran
270 lines
9.6 KiB
Fortran
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subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the DIAGONAL PART of the alpha/beta two body rdm IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2)
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double precision, intent(in) :: c_1(N_states)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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double precision :: c_1_bis
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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do istate = 1, N_states
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c_1_bis = c_1(istate) * c_1(istate)
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do i = 1, n_occ_ab(1)
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2,istate) += c_1_bis
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enddo
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enddo
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enddo
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end
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subroutine diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the DIAGONAL PART of ALL THREE two body rdm IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2)
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double precision, intent(in) :: c_1(N_states)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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double precision :: c_1_bis
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BEGIN_DOC
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! no factor 1/2 have to be taken into account as the permutations are already taken into account
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END_DOC
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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do istate = 1, N_states
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c_1_bis = c_1(istate) * c_1(istate)
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do i = 1, n_occ_ab(1)
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array_ab(h1,h1,h2,h2,istate) += c_1_bis
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enddo
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do j = 1, n_occ_ab(1)
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h2 = occ(j,1)
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big_array_aa(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
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big_array_aa(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
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enddo
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enddo
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do i = 1, n_occ_ab(2)
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h1 = occ(i,2)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array_bb(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
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big_array_bb(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
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enddo
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enddo
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enddo
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end
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subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: exc(0:2,2,2)
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double precision :: phase
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call get_double_excitation(det_1,det_2,exc,phase,N_int)
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h1 = exc(1,1,1)
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h2 = exc(1,1,2)
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p1 = exc(1,2,1)
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p2 = exc(1,2,2)
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do istate = 1, N_states
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big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate)
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! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate)
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enddo
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end
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subroutine off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: exc(0:2,2,2)
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double precision :: phase
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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call get_single_excitation(det_1,det_2,exc,phase,N_int)
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if (exc(0,1,1) == 1) then
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! Mono alpha
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h1 = exc(1,1,1)
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p1 = exc(1,2,1)
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do istate = 1, N_states
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
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enddo
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enddo
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else
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! Mono beta
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h1 = exc(1,1,2)
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p1 = exc(1,2,2)
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do istate = 1, N_states
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
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enddo
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enddo
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endif
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end
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subroutine off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: exc(0:2,2,2)
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double precision :: phase
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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call get_single_excitation(det_1,det_2,exc,phase,N_int)
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if (exc(0,1,1) == 1) then
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! Mono alpha
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h1 = exc(1,1,1)
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p1 = exc(1,2,1)
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do istate = 1, N_states
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
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enddo
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enddo
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else
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return
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endif
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end
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subroutine off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: exc(0:2,2,2)
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double precision :: phase
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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call get_single_excitation(det_1,det_2,exc,phase,N_int)
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if (exc(0,1,1) == 1) then
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return
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else
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! Mono beta
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h1 = exc(1,1,2)
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p1 = exc(1,2,2)
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do istate = 1, N_states
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
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big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
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enddo
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enddo
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endif
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end
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subroutine off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: exc(0:2,2)
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double precision :: phase
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call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
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h1 =exc(1,1)
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h2 =exc(2,1)
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p1 =exc(1,2)
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p2 =exc(2,2)
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!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
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do istate = 1, N_states
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big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
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enddo
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end
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subroutine off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
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END_DOC
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implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
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double precision, intent(in) :: c_1(N_states),c_2(N_states)
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: exc(0:2,2)
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double precision :: phase
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call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
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h1 =exc(1,1)
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h2 =exc(2,1)
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p1 =exc(1,2)
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p2 =exc(2,2)
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!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
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do istate = 1, N_states
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big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
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big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
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enddo
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end
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