461 lines
15 KiB
Fortran
461 lines
15 KiB
Fortran
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
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implicit none
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BEGIN_DOC
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! Energy of the current wave function
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END_DOC
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call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
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integer :: i
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do i=N_det+1,N_states
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psi_energy(i) = 0.d0
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enddo
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END_PROVIDER
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subroutine H_S2_u_0_nstates_openmp(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> and s_0 = S^2 |u_0>
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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), s_0(sze,N_st), u_0(sze,N_st)
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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_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
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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_S2_u_0_nstates_openmp_work(v_t,s_t,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 v_t = H|u_t> and s_t = S^2 |u_t>
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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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double precision, intent(in) :: u_t(N_st,N_det)
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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_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,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 H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,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 v_t = H|u_t> and s_t = S^2 |u_t>
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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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double precision, intent(in) :: u_t(N_st,N_det)
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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
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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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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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!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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!$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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!$OMP ishift, idx0, u_t, maxab) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, &
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!$OMP buffer, doubles, n_doubles, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, &
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!$OMP n_singles_b, k8)
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($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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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$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_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
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call get_s2(tmp_det,tmp_det2,$N_int,sij)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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! Single and double alpha excitations
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! ===================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$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:$N_int, kcol)
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! Initial determinant is at k_b in beta-major representation
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! ----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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ASSERT (k_b <= N_det)
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spindet(1:$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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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, 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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! single => sij = 0
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enddo
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enddo
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! Compute Hij for all alpha doubles
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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( 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:$N_int,2)
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! Initial determinant is at k_b in beta-major representation
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! -----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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ASSERT (k_b <= N_det)
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! Loop inside the alpha row to gather all the connected betas
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lrow = psi_bilinear_matrix_transp_rows(k_b)
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l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
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do i=1,N_det_beta_unique
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if (l_b > N_det) exit
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lrow = psi_bilinear_matrix_transp_rows(l_b)
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if (lrow /= krow) exit
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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ASSERT (lcol <= N_det_beta_unique)
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buffer(1:$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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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, 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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! single => sij = 0
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enddo
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enddo
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! Compute Hij for all beta doubles
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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( 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:$N_int, kcol)
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double precision, external :: diag_H_mat_elem, diag_S_mat_elem
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hij = diag_H_mat_elem(tmp_det,$N_int)
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sij = diag_S_mat_elem(tmp_det,$N_int)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
|
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
|
enddo
|
|
|
|
end do
|
|
!$OMP END DO
|
|
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
|
!$OMP END PARALLEL
|
|
|
|
end
|
|
|
|
SUBST [ N_int ]
|
|
|
|
1;;
|
|
2;;
|
|
3;;
|
|
4;;
|
|
N_int;;
|
|
|
|
END_TEMPLATE
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|
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|