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beginning to work on s2 for TC
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739
src/tc_bi_ortho/h_tc_s2_u0.irp.f
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739
src/tc_bi_ortho/h_tc_s2_u0.irp.f
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subroutine H_tc_s2_u_0_opt(v_0,s_0,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 $v_0 = H | u_0\rangle$.
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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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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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do_right = .True.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,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 $v_0 = H | u_0\rangle$.
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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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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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do_right = .False.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes $v_0 = H | u_0\rangle$.
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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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!
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! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical, intent(in) :: do_right
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integer :: k
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_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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v_t = 0.d0
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s_t = 0.d0
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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 H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1, do_right)
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deallocate(u_t)
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call dtranspose( &
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v_t, &
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size(v_t, 1), &
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v_0, &
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size(v_0, 1), &
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N_st, N_det)
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call dtranspose( &
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s_t, &
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size(s_t, 1), &
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s_0, &
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size(s_0, 1), &
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N_st, N_det)
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deallocate(v_t,s_t)
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do k=1,N_st
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call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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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 H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep, do_right)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes $v_t = H | u_t\rangle$
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!
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! Default should be 1,N_det,0,1
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!
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! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
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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)
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logical, intent(in) :: do_right
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double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
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PROVIDE ref_bitmask_energy N_int
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select case (N_int)
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case (1)
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call H_tc_s2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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case (2)
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call H_tc_s2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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case (3)
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call H_tc_s2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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case (4)
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call H_tc_s2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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case default
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call H_tc_s2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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end select
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end
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BEGIN_TEMPLATE
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subroutine H_tc_s2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t\\rangle$
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!
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! Default should be 1,N_det,0,1
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!
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! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
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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)
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logical, intent(in) :: do_right
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double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
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double precision :: hij, sij
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integer :: i,j,k,l,kk
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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
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integer*8 :: k8
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logical :: compute_singles
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integer*8 :: last_found, left, right, right_max
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double precision :: rss, mem, ratio
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double precision, allocatable :: utl(:,:)
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integer, parameter :: block_size=128
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logical :: u_is_sparse
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! call resident_memory(rss)
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! mem = dble(singles_beta_csc_size) / 1024.d0**3
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!
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! compute_singles = (mem+rss > qp_max_mem)
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!
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! if (.not.compute_singles) then
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! provide singles_beta_csc
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! endif
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compute_singles=.True.
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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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!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
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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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!$OMP psi_bilinear_matrix_transp_rows_loc, &
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!$OMP istart, iend, istep, irp_here, v_t, s_t, &
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!$OMP ishift, idx0, u_t, maxab, compute_singles, &
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!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
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!$OMP singles_beta_csc,singles_beta_csc_idx) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
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!$OMP buffer, doubles, n_doubles, umax, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev,hmono, htwoe, hthree, &
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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!$OMP n_singles_b, k8, last_found,left,right,right_max)
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($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), utl(N_st,block_size))
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kcol_prev=-1
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! Check if u has multiple zeros
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kk=1 ! Avoid division by zero
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!$OMP DO
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do k=1,N_det
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umax = 0.d0
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do l=1,N_st
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umax = max(umax, dabs(u_t(l,k)))
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enddo
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if (umax < 1.d-20) then
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!$OMP ATOMIC
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kk = kk+1
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endif
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enddo
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!$OMP END DO
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u_is_sparse = N_det / kk < 20 ! 5%
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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!$OMP DO SCHEDULE(guided,64)
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do k_a=istart+ishift,iend,istep ! Loop over all determinants (/!\ not in psidet order)
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krow = psi_bilinear_matrix_rows(k_a) ! Index of alpha part of determinant k_a
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a) ! Index of beta part of determinant 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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if (kcol /= kcol_prev) then
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (compute_singles) then
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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else
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n_singles_b = 0
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!DIR$ LOOP COUNT avg(1000)
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do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
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n_singles_b = n_singles_b+1
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singles_b(n_singles_b) = singles_beta_csc(k8)
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enddo
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endif
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endif
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kcol_prev = kcol
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! -> Here, tmp_det is determinant k_a
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! Loop over singly excited beta columns
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! -------------------------------------
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!DIR$ LOOP COUNT avg(1000)
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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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! tmp_det2 is a single excitation of tmp_det in the beta spin
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! the alpha part is not defined yet
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!---
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! if (compute_singles) then
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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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! rows : | 1 2 3 4 | 1 3 4 6 | .... | 1 2 4 5 |
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! cols : | 1 1 1 1 | 2 2 2 2 | .... | 8 8 8 8 |
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! index : | 1 2 3 4 | 5 6 7 8 | .... | 58 59 60 61 |
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! ^ ^
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! | |
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! l_a N_det
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! l_a is the index in the big vector os size Ndet of the position of the first element of column lcol
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! Below we identify all the determinants with the same beta part
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!DIR$ UNROLL(8)
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!DIR$ LOOP COUNT avg(50000)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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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) ! hot spot
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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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! Get all single excitations from tmp_det(1,1) to buffer(1,?)
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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double precision :: umax
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!DIR$ LOOP COUNT avg(1000)
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do k = 1,n_singles_a,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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if (u_is_sparse) then
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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else
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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utl(:,kk+1) = u_t(:,l_a)
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enddo
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umax = 1.d0
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endif
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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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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! call i_H_j( tmp_det, tmp_det2, $N_int, hij) ! double alpha-beta
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if(do_right)then
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call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
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else
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call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
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endif
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call get_s2(tmp_det,tmp_det2,$N_int,sij)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
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s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(guided,64)
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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)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
|
||||
!DIR$ LOOP COUNT avg(200000)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_a,block_size
|
||||
umax = 0.d0
|
||||
! Prefetch u_t(:,l_a)
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
! call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do i=1,n_doubles,block_size
|
||||
umax = 0.d0
|
||||
! Prefetch u_t(:,l_a)
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
|
||||
! call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
!DIR$ LOOP COUNT avg(200000)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_b,block_size
|
||||
umax = 0.d0
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
! call i_H_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do i=1,n_doubles,block_size
|
||||
umax = 0.d0
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
|
||||
! call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
if (u_is_sparse) then
|
||||
umax = 0.d0
|
||||
do l=1,N_st
|
||||
umax = max(umax, dabs(u_t(l,k_a)))
|
||||
enddo
|
||||
else
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_H_mat_elem
|
||||
double precision :: hmono, htwoe, hthree
|
||||
|
||||
! hij = diag_H_mat_elem(tmp_det,$N_int)
|
||||
call diag_htilde_mu_mat_fock_bi_ortho ($N_int, tmp_det, hmono, htwoe, hthree, hij)
|
||||
call get_s2(tmp_det,tmp_det,$N_int,sij)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
||||
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
end do
|
||||
!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, utl)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
@ -93,9 +93,6 @@ subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
|
||||
double precision, allocatable :: u_t(:,:), v_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det),v_t(N_st,N_det))
|
||||
! provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
|
||||
! provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
|
||||
! provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
@ -3,7 +3,6 @@ program tc_bi_ortho
|
||||
BEGIN_DOC
|
||||
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
|
||||
END_DOC
|
||||
print *, 'Hello world'
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
|
||||
@ -25,8 +25,6 @@ subroutine diagonalize_CI_tc
|
||||
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
||||
enddo
|
||||
enddo
|
||||
! psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
||||
! psi_s2(1:N_states) = CI_s2(1:N_states)
|
||||
|
||||
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
||||
end
|
||||
|
||||
@ -11,8 +11,8 @@ program tc_scf
|
||||
print *, ' starting ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 60
|
||||
my_n_pt_a_grid = 110
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
Loading…
Reference in New Issue
Block a user