2023-04-10 19:37:54 +02:00
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|
2023-04-16 19:47:00 +02:00
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|
subroutine get_H_tc_s2_l0_r0(l_0, r_0, N_st, sze, energies, s2)
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|
2023-04-10 19:37:54 +02:00
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|
BEGIN_DOC
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! Computes $e_0 = \langle l_0 | H | r_0\rangle$.
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!
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! Computes $s_0 = \langle l_0 | S^2 | r_0\rangle$.
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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
|
2023-04-16 19:47:00 +02:00
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use bitmasks
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|
implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(out) :: energies(N_st), s2(N_st)
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logical :: do_right
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|
integer :: istate
|
2023-04-10 19:37:54 +02:00
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|
double precision, allocatable :: s_0(:,:), v_0(:,:)
|
2023-04-16 19:47:00 +02:00
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|
double precision :: u_dot_v, norm
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|
2023-04-10 19:37:54 +02:00
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|
allocate(s_0(sze,N_st), v_0(sze,N_st))
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|
do_right = .True.
|
2023-04-16 19:47:00 +02:00
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|
call H_tc_s2_u_0_opt(v_0, s_0, r_0, N_st, sze)
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2023-04-10 19:37:54 +02:00
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|
do istate = 1, N_st
|
2023-04-16 19:47:00 +02:00
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|
norm = u_dot_v(l_0(1,istate),r_0(1,istate),sze)
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|
energies(istate) = u_dot_v(l_0(1,istate),v_0(1,istate),sze)/norm
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|
s2(istate) = u_dot_v(l_0(1,istate),s_0(1,istate),sze)/norm
|
2023-04-10 19:37:54 +02:00
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|
enddo
|
2023-04-16 19:47:00 +02:00
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|
2023-04-10 19:37:54 +02:00
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|
|
end
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|
2023-04-16 19:47:00 +02:00
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|
|
! ---
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|
subroutine H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
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|
2023-02-07 17:07:49 +01:00
|
|
|
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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|
|
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
|
|
|
END_DOC
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|
|
use bitmasks
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|
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|
|
implicit none
|
2023-04-16 19:47:00 +02:00
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|
|
integer, intent(in) :: N_st,sze
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|
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|
|
double precision, intent(in) :: u_0(sze,N_st)
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|
|
|
|
double precision, intent(out) :: v_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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|
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|
|
end
|
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|
|
|
|
|
|
! ---
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|
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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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|
|
|
|
|
2023-02-07 17:07:49 +01:00
|
|
|
BEGIN_DOC
|
|
|
|
|
! Computes $v_0 = H | u_0\rangle$.
|
|
|
|
|
!
|
|
|
|
|
! Assumes that the determinants are in psi_det
|
|
|
|
|
!
|
|
|
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
|
|
|
END_DOC
|
2023-04-16 19:47:00 +02:00
|
|
|
|
|
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
integer, intent(in) :: N_st,sze
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|
|
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
|
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
|
|
|
logical :: do_right
|
|
|
|
|
|
2023-02-07 17:07:49 +01:00
|
|
|
do_right = .False.
|
2023-04-16 19:47:00 +02:00
|
|
|
call H_tc_s2_u_0_nstates_openmp(v_0, s_0, u_0, N_st, sze, do_right)
|
|
|
|
|
|
2023-02-07 17:07:49 +01:00
|
|
|
end
|
|
|
|
|
|
2023-04-16 19:47:00 +02:00
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
subroutine H_tc_s2_u_0_nstates_openmp(v_0, s_0, u_0, N_st, sze, do_right)
|
2023-02-07 17:07:49 +01:00
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Computes $v_0 = H | u_0\rangle$.
|
|
|
|
|
!
|
|
|
|
|
! Assumes that the determinants are in psi_det
|
|
|
|
|
!
|
|
|
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
|
|
|
!
|
|
|
|
|
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
|
|
|
|
END_DOC
|
2023-04-16 19:47:00 +02:00
|
|
|
|
|
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
|
|
|
|
|
integer, intent(in) :: N_st,sze
|
|
|
|
|
logical, intent(in) :: do_right
|
|
|
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
|
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
|
|
|
integer :: k
|
|
|
|
|
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
2023-02-07 17:07:49 +01:00
|
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
2023-04-16 19:47:00 +02:00
|
|
|
|
2023-04-10 16:12:32 +02:00
|
|
|
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
|
2023-02-07 17:07:49 +01:00
|
|
|
do k=1,N_st
|
|
|
|
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
|
|
|
|
enddo
|
|
|
|
|
v_t = 0.d0
|
2023-04-10 16:12:32 +02:00
|
|
|
s_t = 0.d0
|
2023-02-07 17:07:49 +01:00
|
|
|
call dtranspose( &
|
|
|
|
|
u_0, &
|
|
|
|
|
size(u_0, 1), &
|
|
|
|
|
u_t, &
|
|
|
|
|
size(u_t, 1), &
|
|
|
|
|
N_det, N_st)
|
|
|
|
|
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
deallocate(u_t)
|
|
|
|
|
|
|
|
|
|
call dtranspose( &
|
|
|
|
|
v_t, &
|
|
|
|
|
size(v_t, 1), &
|
|
|
|
|
v_0, &
|
|
|
|
|
size(v_0, 1), &
|
|
|
|
|
N_st, N_det)
|
2023-04-10 16:12:32 +02:00
|
|
|
call dtranspose( &
|
|
|
|
|
s_t, &
|
|
|
|
|
size(s_t, 1), &
|
|
|
|
|
s_0, &
|
|
|
|
|
size(s_0, 1), &
|
|
|
|
|
N_st, N_det)
|
|
|
|
|
deallocate(v_t,s_t)
|
2023-02-07 17:07:49 +01:00
|
|
|
|
|
|
|
|
do k=1,N_st
|
|
|
|
|
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
2023-04-10 16:12:32 +02:00
|
|
|
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
2023-02-07 17:07:49 +01:00
|
|
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
2023-04-16 19:47:00 +02:00
|
|
|
! ---
|
2023-02-07 17:07:49 +01:00
|
|
|
|
2023-04-10 16:12:32 +02:00
|
|
|
subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep, do_right)
|
2023-02-07 17:07:49 +01:00
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
2023-04-24 01:22:24 +02:00
|
|
|
! Computes $v_t = H | u_t\rangle$
|
2023-02-07 17:07:49 +01:00
|
|
|
!
|
|
|
|
|
! Default should be 1,N_det,0,1
|
|
|
|
|
!
|
|
|
|
|
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
|
|
|
|
END_DOC
|
|
|
|
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
|
|
|
|
double precision, intent(in) :: u_t(N_st,N_det)
|
2023-04-24 01:22:24 +02:00
|
|
|
logical, intent(in) :: do_right
|
2023-04-10 16:12:32 +02:00
|
|
|
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
2023-02-07 17:07:49 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
PROVIDE ref_bitmask_energy N_int
|
|
|
|
|
|
|
|
|
|
select case (N_int)
|
|
|
|
|
case (1)
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
case (2)
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
case (3)
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
case (4)
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
case default
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
end select
|
|
|
|
|
end
|
|
|
|
|
BEGIN_TEMPLATE
|
|
|
|
|
|
2023-04-10 16:12:32 +02:00
|
|
|
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)
|
2023-02-07 17:07:49 +01:00
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
2023-04-10 16:12:32 +02:00
|
|
|
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t\\rangle$
|
2023-02-07 17:07:49 +01:00
|
|
|
!
|
|
|
|
|
! Default should be 1,N_det,0,1
|
|
|
|
|
!
|
|
|
|
|
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
|
|
|
|
END_DOC
|
|
|
|
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
|
|
|
|
double precision, intent(in) :: u_t(N_st,N_det)
|
2023-04-24 01:22:24 +02:00
|
|
|
logical, intent(in) :: do_right
|
2023-04-10 16:12:32 +02:00
|
|
|
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
2023-02-07 17:07:49 +01:00
|
|
|
|
2023-04-10 16:12:32 +02:00
|
|
|
double precision :: hij, sij
|
2023-02-07 17:07:49 +01:00
|
|
|
integer :: i,j,k,l,kk
|
|
|
|
|
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
|
|
|
|
integer :: istate
|
|
|
|
|
integer :: krow, kcol, krow_b, kcol_b
|
|
|
|
|
integer :: lrow, lcol
|
|
|
|
|
integer :: mrow, mcol
|
|
|
|
|
integer(bit_kind) :: spindet($N_int)
|
|
|
|
|
integer(bit_kind) :: tmp_det($N_int,2)
|
|
|
|
|
integer(bit_kind) :: tmp_det2($N_int,2)
|
|
|
|
|
integer(bit_kind) :: tmp_det3($N_int,2)
|
|
|
|
|
integer(bit_kind), allocatable :: buffer(:,:)
|
|
|
|
|
integer :: n_doubles
|
|
|
|
|
integer, allocatable :: doubles(:)
|
|
|
|
|
integer, allocatable :: singles_a(:)
|
|
|
|
|
integer, allocatable :: singles_b(:)
|
|
|
|
|
integer, allocatable :: idx(:), idx0(:)
|
|
|
|
|
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
|
|
|
|
integer*8 :: k8
|
|
|
|
|
logical :: compute_singles
|
|
|
|
|
integer*8 :: last_found, left, right, right_max
|
|
|
|
|
double precision :: rss, mem, ratio
|
|
|
|
|
double precision, allocatable :: utl(:,:)
|
|
|
|
|
integer, parameter :: block_size=128
|
|
|
|
|
logical :: u_is_sparse
|
|
|
|
|
|
|
|
|
|
! call resident_memory(rss)
|
|
|
|
|
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
|
|
|
|
!
|
|
|
|
|
! compute_singles = (mem+rss > qp_max_mem)
|
|
|
|
|
!
|
|
|
|
|
! if (.not.compute_singles) then
|
|
|
|
|
! provide singles_beta_csc
|
|
|
|
|
! endif
|
|
|
|
|
compute_singles=.True.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
|
|
|
|
allocate(idx0(maxab))
|
|
|
|
|
|
|
|
|
|
do i=1,maxab
|
|
|
|
|
idx0(i) = i
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! Prepare the array of all alpha single excitations
|
|
|
|
|
! -------------------------------------------------
|
|
|
|
|
|
|
|
|
|
PROVIDE N_int nthreads_davidson
|
2023-04-10 16:12:32 +02:00
|
|
|
!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
|
2023-02-07 17:07:49 +01:00
|
|
|
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_columns, &
|
|
|
|
|
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
|
|
|
|
!$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_transp_rows, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_transp_columns, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_transp_order, N_st, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_order_transp_reverse, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_columns_loc, &
|
|
|
|
|
!$OMP psi_bilinear_matrix_transp_rows_loc, &
|
2023-04-10 16:12:32 +02:00
|
|
|
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
2023-02-07 17:07:49 +01:00
|
|
|
!$OMP ishift, idx0, u_t, maxab, compute_singles, &
|
|
|
|
|
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
|
|
|
|
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
|
|
|
|
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
|
|
|
|
!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
|
|
|
|
|
!$OMP buffer, doubles, n_doubles, umax, &
|
2023-04-10 16:12:32 +02:00
|
|
|
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev,hmono, htwoe, hthree, &
|
2023-02-07 17:07:49 +01:00
|
|
|
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
|
|
|
|
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
|
|
|
|
|
|
|
|
|
! Alpha/Beta double excitations
|
|
|
|
|
! =============================
|
|
|
|
|
|
|
|
|
|
allocate( buffer($N_int,maxab), &
|
|
|
|
|
singles_a(maxab), &
|
|
|
|
|
singles_b(maxab), &
|
|
|
|
|
doubles(maxab), &
|
|
|
|
|
idx(maxab), utl(N_st,block_size))
|
|
|
|
|
|
|
|
|
|
kcol_prev=-1
|
|
|
|
|
|
|
|
|
|
! Check if u has multiple zeros
|
|
|
|
|
kk=1 ! Avoid division by zero
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do k=1,N_det
|
|
|
|
|
umax = 0.d0
|
|
|
|
|
do l=1,N_st
|
|
|
|
|
umax = max(umax, dabs(u_t(l,k)))
|
|
|
|
|
enddo
|
|
|
|
|
if (umax < 1.d-20) then
|
|
|
|
|
!$OMP ATOMIC
|
|
|
|
|
kk = kk+1
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
u_is_sparse = N_det / kk < 20 ! 5%
|
|
|
|
|
|
|
|
|
|
ASSERT (iend <= N_det)
|
|
|
|
|
ASSERT (istart > 0)
|
|
|
|
|
ASSERT (istep > 0)
|
|
|
|
|
|
|
|
|
|
!$OMP DO SCHEDULE(guided,64)
|
|
|
|
|
do k_a=istart+ishift,iend,istep ! Loop over all determinants (/!\ not in psidet order)
|
|
|
|
|
|
|
|
|
|
krow = psi_bilinear_matrix_rows(k_a) ! Index of alpha part of determinant k_a
|
|
|
|
|
ASSERT (krow <= N_det_alpha_unique)
|
|
|
|
|
|
|
|
|
|
kcol = psi_bilinear_matrix_columns(k_a) ! Index of beta part of determinant k_a
|
|
|
|
|
ASSERT (kcol <= N_det_beta_unique)
|
|
|
|
|
|
|
|
|
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
|
|
|
|
|
|
|
|
|
if (kcol /= kcol_prev) then
|
|
|
|
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
|
|
|
|
if (compute_singles) then
|
|
|
|
|
call get_all_spin_singles_$N_int( &
|
|
|
|
|
psi_det_beta_unique, idx0, &
|
|
|
|
|
tmp_det(1,2), N_det_beta_unique, &
|
|
|
|
|
singles_b, n_singles_b)
|
|
|
|
|
else
|
|
|
|
|
n_singles_b = 0
|
|
|
|
|
!DIR$ LOOP COUNT avg(1000)
|
|
|
|
|
do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
|
|
|
|
|
n_singles_b = n_singles_b+1
|
|
|
|
|
singles_b(n_singles_b) = singles_beta_csc(k8)
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
endif
|
|
|
|
|
kcol_prev = kcol
|
|
|
|
|
|
|
|
|
|
! -> Here, tmp_det is determinant k_a
|
|
|
|
|
|
|
|
|
|
! Loop over singly excited beta columns
|
|
|
|
|
! -------------------------------------
|
|
|
|
|
|
|
|
|
|
!DIR$ LOOP COUNT avg(1000)
|
|
|
|
|
do i=1,n_singles_b
|
|
|
|
|
lcol = singles_b(i)
|
|
|
|
|
|
|
|
|
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
|
|
|
|
|
|
|
|
|
! tmp_det2 is a single excitation of tmp_det in the beta spin
|
|
|
|
|
! the alpha part is not defined yet
|
|
|
|
|
|
|
|
|
|
!---
|
|
|
|
|
! if (compute_singles) then
|
|
|
|
|
|
|
|
|
|
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
|
|
|
|
ASSERT (l_a <= N_det)
|
|
|
|
|
! rows : | 1 2 3 4 | 1 3 4 6 | .... | 1 2 4 5 |
|
|
|
|
|
! cols : | 1 1 1 1 | 2 2 2 2 | .... | 8 8 8 8 |
|
|
|
|
|
! index : | 1 2 3 4 | 5 6 7 8 | .... | 58 59 60 61 |
|
|
|
|
|
! ^ ^
|
|
|
|
|
! | |
|
|
|
|
|
! l_a N_det
|
|
|
|
|
! l_a is the index in the big vector os size Ndet of the position of the first element of column lcol
|
|
|
|
|
|
|
|
|
|
! Below we identify all the determinants with the same beta part
|
|
|
|
|
|
|
|
|
|
!DIR$ UNROLL(8)
|
|
|
|
|
!DIR$ LOOP COUNT avg(50000)
|
|
|
|
|
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
|
|
|
|
lrow = psi_bilinear_matrix_rows(l_a)
|
|
|
|
|
ASSERT (lrow <= N_det_alpha_unique)
|
|
|
|
|
|
|
|
|
|
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
|
|
|
|
|
|
|
|
|
|
ASSERT (l_a <= N_det)
|
|
|
|
|
idx(j) = l_a
|
|
|
|
|
l_a = l_a+1
|
|
|
|
|
enddo
|
|
|
|
|
j = j-1
|
|
|
|
|
|
|
|
|
|
! Get all single excitations from tmp_det(1,1) to buffer(1,?)
|
|
|
|
|
|
|
|
|
|
call get_all_spin_singles_$N_int( &
|
|
|
|
|
buffer, idx, tmp_det(1,1), j, &
|
|
|
|
|
singles_a, n_singles_a )
|
|
|
|
|
|
|
|
|
|
! Loop over alpha singles
|
|
|
|
|
! -----------------------
|
|
|
|
|
|
|
|
|
|
double precision :: umax
|
|
|
|
|
|
|
|
|
|
!DIR$ 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( tmp_det, tmp_det2, $N_int, hij) ! double alpha-beta
|
|
|
|
|
if(do_right)then
|
|
|
|
|
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
|
|
|
|
else
|
|
|
|
|
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
|
|
|
|
endif
|
2023-04-10 16:12:32 +02:00
|
|
|
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
2023-02-07 17:07:49 +01:00
|
|
|
!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)
|
2023-04-10 16:12:32 +02:00
|
|
|
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
2023-02-07 17:07:49 +01:00
|
|
|
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)
|
2024-03-05 17:24:29 +01:00
|
|
|
! TODO: i_htc "optimized" for normal ordering for single/double by spin
|
2023-02-07 17:07:49 +01:00
|
|
|
! 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)
|
|
|
|
|
|
2023-04-24 01:22:24 +02:00
|
|
|
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
|
2023-02-07 17:07:49 +01:00
|
|
|
! 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)
|
|
|
|
|
|
2023-04-24 01:22:24 +02:00
|
|
|
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
|
2023-02-07 17:07:49 +01:00
|
|
|
! 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)
|
2023-04-10 16:12:32 +02:00
|
|
|
call get_s2(tmp_det,tmp_det,$N_int,sij)
|
|
|
|
|
|
2023-02-07 17:07:49 +01:00
|
|
|
!DIR$ 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)
|
2023-04-10 16:12:32 +02:00
|
|
|
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
2023-02-07 17:07:49 +01:00
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
