810 lines
25 KiB
Fortran
810 lines
25 KiB
Fortran
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ]
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implicit none
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BEGIN_DOC
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! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
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!
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! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
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END_DOC
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call u_0_HS2_u_0(psi_energy,psi_s2,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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psi_s2(i) = 0.d0
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_energy_with_nucl_rep, (N_states) ]
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implicit none
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BEGIN_DOC
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! Energy of the wave function with the nuclear repulsion energy.
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END_DOC
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psi_energy_with_nucl_rep(1:N_states) = psi_energy(1:N_states) + nuclear_repulsion
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END_PROVIDER
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subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,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 $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
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!
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! and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint, N_st, sze
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double precision, intent(out) :: e_0(N_st),s_0(N_st)
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double precision, intent(inout) :: u_0(sze,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision, allocatable :: v_0(:,:), s_vec(:,:), u_1(:,:)
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double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
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integer :: i,j, istate
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if ((n > 100000).and.distributed_davidson) then
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allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
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u_1(:,:) = 0.d0
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u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
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call H_S2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
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else if (n < n_det_max_full) then
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allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
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v_0(:,:) = 0.d0
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u_1(:,:) = 0.d0
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s_vec(:,:) = 0.d0
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u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
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do istate = 1,N_st
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do j=1,n
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do i=1,n
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v_0(i,istate) = v_0(i,istate) + h_matrix_all_dets(i,j) * u_0(j,istate)
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s_vec(i,istate) = s_vec(i,istate) + S2_matrix_all_dets(i,j) * u_0(j,istate)
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enddo
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enddo
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enddo
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else
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allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
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u_1(:,:) = 0.d0
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u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
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call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n)
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endif
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u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
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deallocate(u_1)
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double precision :: norm
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!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
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do i=1,N_st
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norm = u_dot_u(u_0(1,i),n)
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if (norm /= 0.d0) then
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
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s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
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else
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e_0(i) = 0.d0
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s_0(i) = 0.d0
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endif
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enddo
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!$OMP END PARALLEL DO
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deallocate (s_vec, v_0)
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end
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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 $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$.
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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), 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 $v_t = H | u_t\rangle$ 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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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 $v_t = H | u_t \\rangle$ 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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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,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(:), buffer_lrow(:), 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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!$OMP tmp_det2, hij, sij, idx, buffer_lrow, l, kcol_prev, &
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!$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), buffer_lrow(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
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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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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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! 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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!---
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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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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_lrow(j) = 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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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, buffer_lrow(j)) ! hot spot
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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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!-----
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! else
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!
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! ! Search for singles
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!
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!call cpu_time(time0)
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! ! Right boundary
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! l_a = psi_bilinear_matrix_columns_loc(lcol+1)-1
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! ASSERT (l_a <= N_det)
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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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!
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! left = singles_alpha_csc_idx(krow)
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! right_max = -1_8
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! right = singles_alpha_csc_idx(krow+1)
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! do while (right-left>0_8)
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! k8 = shiftr(right+left,1)
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! if (singles_alpha_csc(k8) > lrow) then
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! right = k8
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! else if (singles_alpha_csc(k8) < lrow) then
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! left = k8 + 1_8
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! else
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! right_max = k8+1_8
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! exit
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! endif
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! enddo
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! if (right_max > 0_8) exit
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! l_a = l_a-1
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! enddo
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! if (right_max < 0_8) right_max = singles_alpha_csc_idx(krow)
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!
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! ! Search
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! n_singles_a = 0
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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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!
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! last_found = singles_alpha_csc_idx(krow)
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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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!
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! left = last_found
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! right = right_max
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! do while (right-left>0_8)
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! k8 = shiftr(right+left,1)
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! if (singles_alpha_csc(k8) > lrow) then
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! right = k8
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! else if (singles_alpha_csc(k8) < lrow) then
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! left = k8 + 1_8
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! else
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! n_singles_a += 1
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! singles_a(n_singles_a) = l_a
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! last_found = k8+1_8
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! exit
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! endif
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! enddo
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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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!
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! endif
|
|
!-----
|
|
|
|
! Loop over alpha singles
|
|
! -----------------------
|
|
|
|
double precision :: umax
|
|
|
|
!DIR$ LOOP COUNT avg(1000)
|
|
do k = 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 (k+kk > n_singles_a) exit
|
|
l_a = singles_a(k+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 (k+kk > n_singles_a) exit
|
|
l_a = singles_a(k+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 (k+kk > n_singles_a) exit
|
|
l_a = singles_a(k+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_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
|
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
|
!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)
|
|
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO SCHEDULE(guided,64)
|
|
do k_a=istart+ishift,iend,istep
|
|
|
|
|
|
! Single and double alpha excitations
|
|
! ===================================
|
|
|
|
|
|
! Initial determinant is at k_a in alpha-major representation
|
|
! -----------------------------------------------------------------------
|
|
|
|
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)
|
|
|
|
! 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, $N_int, 1, hij)
|
|
|
|
!DIR$ LOOP COUNT AVG(4)
|
|
do l=1,N_st
|
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
|
! single => sij = 0
|
|
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)
|
|
|
|
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
|
!DIR$ LOOP COUNT AVG(4)
|
|
do l=1,N_st
|
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
|
! same spin => sij = 0
|
|
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, $N_int, 2, hij)
|
|
!DIR$ LOOP COUNT AVG(4)
|
|
do l=1,N_st
|
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
|
! single => sij = 0
|
|
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)
|
|
|
|
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
|
|
|
!DIR$ LOOP COUNT AVG(4)
|
|
do l=1,N_st
|
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
|
! same spin => sij = 0
|
|
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, diag_S_mat_elem
|
|
|
|
hij = diag_H_mat_elem(tmp_det,$N_int)
|
|
sij = diag_S_mat_elem(tmp_det,$N_int)
|
|
!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
|
|
!$OMP END DO
|
|
deallocate(buffer, singles_a, singles_b, doubles, idx, buffer_lrow, utl)
|
|
!$OMP END PARALLEL
|
|
|
|
end
|
|
|
|
SUBST [ N_int ]
|
|
|
|
1;;
|
|
2;;
|
|
3;;
|
|
4;;
|
|
N_int;;
|
|
|
|
END_TEMPLATE
|
|
|
|
|