2020-03-19 15:57:49 +01:00
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subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,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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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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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,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_0(sze,N_st),state_weights(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 orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,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 orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,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 two-rdm
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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,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
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integer :: k
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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 orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,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 orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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use omp_lib
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implicit none
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BEGIN_DOC
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! Computes the two rdm for the N_st vectors |u_t>
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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
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! In any cases, the state average weights will be used with an array state_weights
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! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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integer(omp_lock_kind) :: lock_2rdm
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b
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integer :: krow, kcol
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integer :: lrow, lcol
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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
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double precision :: c_average
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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integer(bit_kind) :: orb_bitmask($N_int)
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integer :: list_orb_reverse(mo_num)
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integer, allocatable :: keys(:,:)
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double precision, allocatable :: values(:)
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integer :: nkeys,sze_buff
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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spin_trace = .False.
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if( ispin == 1)then
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alpha_alpha = .True.
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else if(ispin == 2)then
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beta_beta = .True.
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else if(ispin == 3)then
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alpha_beta = .True.
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else if(ispin == 4)then
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spin_trace = .True.
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else
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print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
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print*,'ispin = ',ispin
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stop
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endif
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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sze_buff = norb ** 3 + 6 * norb
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list_orb_reverse = -1000
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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enddo
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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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call omp_init_lock(lock_2rdm)
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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 elec_alpha_num
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!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,&
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!$OMP psi_bilinear_matrix_columns, &
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!$OMP psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
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!$OMP psi_bilinear_matrix_transp_rows, &
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!$OMP psi_bilinear_matrix_transp_columns, &
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!$OMP psi_bilinear_matrix_transp_order, N_st, &
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!$OMP psi_bilinear_matrix_order_transp_reverse, &
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!$OMP psi_bilinear_matrix_columns_loc, &
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!$OMP psi_bilinear_matrix_transp_rows_loc,elec_alpha_num, &
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!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, state_weights, dim1, &
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!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, c_2, &
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!$OMP lcol, lrow, l_a, l_b, &
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!$OMP buffer, doubles, n_doubles, &
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!$OMP tmp_det2, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, &
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!$OMP n_singles_b, nkeys, keys, values, c_average)
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! Alpha/Beta double excitations
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! =============================
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nkeys = 0
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allocate( keys(4,sze_buff), values(sze_buff))
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allocate( buffer($N_int,maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab))
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kcol_prev=-1
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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!$OMP DO SCHEDULE(dynamic,64)
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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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if(alpha_beta.or.spin_trace)then
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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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c_average = 0.d0
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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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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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if(alpha_beta)then
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! only ONE contribution
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if (nkeys+1 .ge. size(values)) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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else if (spin_trace)then
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! TWO contributions
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if (nkeys+2 .ge. size(values)) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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endif
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call orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-20 10:41:03 +01:00
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! print*,'todo orb_range_off_diag_double_to_two_rdm_ab_dm_buffer'
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2020-03-19 15:57:49 +01:00
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enddo
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endif
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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! Single and double alpha exitations
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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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ASSERT (k_b <= N_det)
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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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c_average = 0.d0
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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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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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! increment the alpha/beta part for single excitations
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if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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2020-03-20 10:41:03 +01:00
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-19 15:57:49 +01:00
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! increment the alpha/alpha part for single excitations
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if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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2020-03-20 10:41:03 +01:00
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call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-19 15:57:49 +01:00
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endif
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enddo
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! Compute Hij for all alpha doubles
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! ----------------------------------
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if(alpha_alpha.or.spin_trace)then
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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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c_average = 0.d0
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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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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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if (nkeys+4 .ge. sze_buff) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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call orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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enddo
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endif
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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:$N_int,2)
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! Initial determinant is at k_b in beta-major representation
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! -----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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ASSERT (k_b <= N_det)
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! Loop inside the alpha row to gather all the connected betas
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lrow = psi_bilinear_matrix_transp_rows(k_b)
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l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
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do i=1,N_det_beta_unique
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if (l_b > N_det) exit
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lrow = psi_bilinear_matrix_transp_rows(l_b)
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if (lrow /= krow) exit
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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ASSERT (lcol <= N_det_beta_unique)
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buffer(1:$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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c_average = 0.d0
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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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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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if(alpha_beta.or.spin_trace.or.beta_beta)then
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! increment the alpha/beta part for single excitations
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if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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2020-03-20 10:41:03 +01:00
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-19 15:57:49 +01:00
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! increment the beta /beta part for single excitations
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if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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2020-03-20 10:41:03 +01:00
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call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-19 15:57:49 +01:00
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endif
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enddo
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! Compute Hij for all beta doubles
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! ----------------------------------
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if(beta_beta.or.spin_trace)then
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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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l_a = psi_bilinear_matrix_transp_order(l_b)
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c_average = 0.d0
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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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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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if (nkeys+4 .ge. sze_buff) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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2020-03-20 10:41:03 +01:00
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! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer'
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2020-03-19 15:57:49 +01:00
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ASSERT (l_a <= N_det)
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enddo
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endif
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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_wee_mat_elem, diag_S_mat_elem
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double precision :: c_1(N_states),c_2(N_states)
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c_average = 0.d0
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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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c_average += c_1(l) * c_1(l) * state_weights(l)
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enddo
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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end do
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!$OMP END DO
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deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
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!$OMP END PARALLEL
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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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subroutine update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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use omp_lib
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implicit none
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integer, intent(in) :: nkeys,dim1
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integer, intent(in) :: keys(4,nkeys)
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double precision, intent(in) :: values(nkeys)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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integer(omp_lock_kind),intent(inout):: lock_2rdm
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integer :: i,h1,h2,p1,p2
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call omp_set_lock(lock_2rdm)
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do i = 1, nkeys
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h1 = keys(1,i)
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h2 = keys(2,i)
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p1 = keys(3,i)
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p2 = keys(4,i)
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big_array(h1,h2,p1,p2) += values(i)
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enddo
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|
call omp_unset_lock(lock_2rdm)
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end
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