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https://github.com/QuantumPackage/qp2.git
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403 lines
12 KiB
Fortran
403 lines
12 KiB
Fortran
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subroutine two_rdm_ab_nstates(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes the alpha/beta part of the two-body density matrix IN CHEMIST NOTATIONS
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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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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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double precision, intent(inout) :: u_0(sze,N_st)
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integer :: k
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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call two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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end
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subroutine two_rdm_ab_nstates_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes the alpha/beta part of the two-body density matrix
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!
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! Default should be 1,N_det,0,1
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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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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double precision, intent(in) :: u_t(N_st,N_det)
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PROVIDE N_int
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select case (N_int)
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case (1)
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call two_rdm_ab_nstates_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call two_rdm_ab_nstates_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call two_rdm_ab_nstates_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call two_rdm_ab_nstates_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call two_rdm_ab_nstates_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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end select
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end
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BEGIN_TEMPLATE
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subroutine two_rdm_ab_nstates_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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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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double precision, intent(in) :: u_t(N_st,N_det)
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double precision :: hij, sij
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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integer :: istate
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integer :: krow, kcol, krow_b, kcol_b
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integer :: lrow, lcol
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integer :: mrow, mcol
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integer(bit_kind) :: spindet($N_int)
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integer(bit_kind) :: tmp_det($N_int,2)
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integer(bit_kind) :: tmp_det2($N_int,2)
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integer(bit_kind) :: tmp_det3($N_int,2)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_doubles
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integer, allocatable :: doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
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integer*8 :: k8
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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do i=1,maxab
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idx0(i) = i
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enddo
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($N_int,maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab))
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kcol_prev=-1
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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endif
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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!!!!!!!!!!!!!!!!!! ALPHA BETA
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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enddo
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enddo
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enddo
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do k_a=istart+ishift,iend,istep
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! Single and double alpha excitations
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! ===================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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! Initial determinant is at k_b in beta-major representation
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! ----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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spindet(1:$N_int) = tmp_det(1:$N_int,1)
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! Loop inside the beta column to gather all the connected alphas
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lcol = psi_bilinear_matrix_columns(k_a)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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do i=1,N_det_alpha_unique
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if (l_a > N_det) exit
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lcol = psi_bilinear_matrix_columns(l_a)
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if (lcol /= kcol) exit
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
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idx(i) = l_a
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l_a = l_a+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles_$N_int( &
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buffer, idx, spindet, i, &
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singles_a, doubles, n_singles_a, n_doubles )
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! Compute Hij for all alpha singles
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! ----------------------------------
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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do i=1,n_singles_a
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l_a = singles_a(i)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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!!!! MONO SPIN
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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enddo
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!! Compute Hij for all alpha doubles
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!! ----------------------------------
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!
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!do i=1,n_doubles
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! l_a = doubles(i)
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! ASSERT (l_a <= N_det)
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! lrow = psi_bilinear_matrix_rows(l_a)
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! ASSERT (lrow <= N_det_alpha_unique)
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! call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
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! do l=1,N_st
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! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! ! same spin => sij = 0
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! enddo
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!enddo
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! Single and double beta excitations
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! ==================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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spindet(1:$N_int) = tmp_det(1:$N_int,2)
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! Initial determinant is at k_b in beta-major representation
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! -----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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! Loop inside the alpha row to gather all the connected betas
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lrow = psi_bilinear_matrix_transp_rows(k_b)
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l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
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do i=1,N_det_beta_unique
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if (l_b > N_det) exit
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lrow = psi_bilinear_matrix_transp_rows(l_b)
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if (lrow /= krow) exit
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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ASSERT (lcol <= N_det_beta_unique)
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buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
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idx(i) = l_b
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l_b = l_b+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles_$N_int( &
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buffer, idx, spindet, i, &
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singles_b, doubles, n_singles_b, n_doubles )
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! Compute Hij for all beta singles
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! ----------------------------------
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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do i=1,n_singles_b
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l_b = singles_b(i)
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ASSERT (l_b <= N_det)
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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ASSERT (lcol <= N_det_beta_unique)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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ASSERT (l_a <= N_det)
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enddo
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!
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!! Compute Hij for all beta doubles
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!! ----------------------------------
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!
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!do i=1,n_doubles
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! l_b = doubles(i)
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! ASSERT (l_b <= N_det)
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! lcol = psi_bilinear_matrix_transp_columns(l_b)
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! ASSERT (lcol <= N_det_beta_unique)
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! call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
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! l_a = psi_bilinear_matrix_transp_order(l_b)
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! ASSERT (l_a <= N_det)
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! do l=1,N_st
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! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! ! same spin => sij = 0
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! enddo
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!enddo
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! Diagonal contribution
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! =====================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
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double precision :: c_1(N_states),c_2(N_states)
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do l = 1, N_states
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c_1(l) = u_t(l,k_a)
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enddo
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call diagonal_contrib_to_two_rdm_ab_dm(tmp_det,c_1,big_array,dim1,dim2,dim3,dim4)
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end do
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deallocate(buffer, singles_a, singles_b, doubles, idx)
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end
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SUBST [ N_int ]
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1;;
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2;;
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3;;
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4;;
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N_int;;
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END_TEMPLATE
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