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added the new lightning fast H_tc|Psi>

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eginer 2023-02-02 16:21:18 +01:00
parent 38575bcc41
commit 0b9513fb5b
5 changed files with 832 additions and 5 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 242151e03d1d6bf042387226431d82d35845686a
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

21
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -1,5 +1,24 @@
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
implicit none
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the total matrix element
!! WARNING !!
!
! Non hermitian !!
!
END_DOC
use bitmasks
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe, hthree
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
end
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis

8
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -92,6 +92,8 @@
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
external H_tc_u_0_opt
external H_tc_dagger_u_0_opt
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
@ -105,7 +107,8 @@
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
do istate = 1, N_states
leigvec_tc_bi_orth(:,istate) = vec_tmp(:,istate)
enddo
@ -119,7 +122,8 @@
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
do istate = 1, N_states
reigvec_tc_bi_orth(:,istate) = vec_tmp(:,istate)
enddo

36
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
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@ -11,13 +11,47 @@ program tc_bi_ortho
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call test_h_u0
! call test_slater_tc_opt
call timing_tot
! call timing_tot
! call timing_diag
! call timing_single
! call timing_double
end
subroutine test_h_u0
implicit none
double precision, allocatable :: v_0_ref(:),v_0_new(:),u_0(:), v_0_ref_dagger(:)
double precision :: accu
logical :: do_right
integer :: i
allocate(v_0_new(N_det),v_0_ref(N_det),u_0(N_det),v_0_ref_dagger(N_det))
do_right = .True.
do i = 1, N_det
u_0(i) = psi_r_coef_bi_ortho(i,1)
enddo
call H_tc_u_0_nstates_openmp(v_0_new,u_0,N_states,N_det, do_right)
call htc_bi_ortho_calc_tdav (v_0_ref,u_0,N_states,N_det)
print*,'difference right '
accu = 0.d0
do i = 1, N_det
print*,dabs(v_0_new(i) - v_0_ref(i)),v_0_new(i) , v_0_ref(i)
accu += dabs(v_0_new(i) - v_0_ref(i))
enddo
print*,'accu = ',accu
do_right = .False.
v_0_new = 0.d0
call H_tc_u_0_nstates_openmp(v_0_new,u_0,N_states,N_det, do_right)
call htcdag_bi_ortho_calc_tdav(v_0_ref_dagger,u_0,N_states,N_det, do_right)
print*,'difference left'
accu = 0.d0
do i = 1, N_det
print*,dabs(v_0_new(i) - v_0_ref_dagger(i)),v_0_new(i) , v_0_ref_dagger(i)
accu += dabs(v_0_new(i) - v_0_ref_dagger(i))
enddo
print*,'accu = ',accu
end
subroutine test_slater_tc_opt
implicit none
integer :: i,j,degree

770
src/tc_bi_ortho/u0_h_u0.irp.f Normal file
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@ -0,0 +1,770 @@
subroutine u_0_H_tc_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze, do_right)
use bitmasks
implicit none
BEGIN_DOC
! Computes $E_0 = \frac{\langle u_0 | H_TC | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
!
! n : number of determinants
!
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
logical, intent(in) :: do_right
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j, istate
allocate (v_0(n,N_st),u_1(n,N_st))
u_1(:,:) = 0.d0
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
call H_tc_u_0_nstates_openmp(v_0,u_1,N_st,n, do_right)
u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
deallocate(u_1)
double precision :: norm
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
else
e_0(i) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
deallocate (v_0)
end
subroutine H_tc_u_0_opt(v_0,u_0,N_st,sze)
use bitmasks
implicit none
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
integer, intent(in) :: N_st,sze
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st)
logical :: do_right
do_right = .True.
call H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
end
subroutine H_tc_dagger_u_0_opt(v_0,u_0,N_st,sze)
use bitmasks
implicit none
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
integer, intent(in) :: N_st,sze
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st)
logical :: do_right
do_right = .False.
call H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
end
subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
use bitmasks
implicit none
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
integer, intent(in) :: N_st,sze
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st)
logical, intent(in) :: do_right
integer :: k
double precision, allocatable :: u_t(:,:), v_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate(u_t(N_st,N_det),v_t(N_st,N_det))
provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
v_t = 0.d0
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
call H_tc_u_0_nstates_openmp_work(v_t,u_t,N_st,sze,1,N_det,0,1, do_right)
deallocate(u_t)
call dtranspose( &
v_t, &
size(v_t, 1), &
v_0, &
size(v_0, 1), &
N_st, N_det)
deallocate(v_t)
do k=1,N_st
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end
subroutine H_tc_u_0_nstates_openmp_work(v_t,u_t,N_st,sze,istart,iend,ishift,istep, do_right)
use bitmasks
implicit none
BEGIN_DOC
! Computes $v_t = H | u_t\rangle$
!
! 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)
logical, intent(in) :: do_right
double precision, intent(out) :: v_t(N_st,sze)
PROVIDE ref_bitmask_energy N_int
select case (N_int)
case (1)
call H_tc_u_0_nstates_openmp_work_1(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
case (2)
call H_tc_u_0_nstates_openmp_work_2(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
case (3)
call H_tc_u_0_nstates_openmp_work_3(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
case (4)
call H_tc_u_0_nstates_openmp_work_4(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
case default
call H_tc_u_0_nstates_openmp_work_N_int(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
end select
end
BEGIN_TEMPLATE
subroutine H_tc_u_0_nstates_openmp_work_$N_int(v_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
use bitmasks
implicit none
BEGIN_DOC
! Computes $v_t = H | u_t \\rangle$
!
! 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)
logical, intent(in) :: do_right
double precision, intent(out) :: v_t(N_st,sze)
double precision :: hij
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
!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
!$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, &
!$OMP psi_bilinear_matrix_transp_rows_loc, &
!$OMP istart, iend, istep, irp_here, v_t, &
!$OMP ishift, idx0, u_t, maxab, compute_singles, &
!$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, &
!$OMP tmp_det2, hij, idx, l, kcol_prev,hmono, htwoe, hthree, &
!$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,$N_int,hij)
endif
!DIR$ 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
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, $N_int, 1, hij)
if(do_right)then
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
else
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
endif
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
enddo
enddo
enddo
! Compute Hij for all alpha doubles
! ----------------------------------
!DIR$ LOOP COUNT avg(50000)
do i=1,n_doubles,block_size
umax = 0.d0
! Prefetch u_t(:,l_a)
if (u_is_sparse) then
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_a = doubles(i+kk)
ASSERT (l_a <= N_det)
do l=1,N_st
utl(l,kk+1) = u_t(l,l_a)
umax = max(umax, dabs(utl(l,kk+1)))
enddo
enddo
else
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_a = doubles(i+kk)
ASSERT (l_a <= N_det)
utl(:,kk+1) = u_t(:,l_a)
enddo
umax = 1.d0
endif
if (umax < 1.d-20) cycle
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_a = doubles(i+kk)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
! call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
if(do_right)then
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
else
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
endif
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
enddo
enddo
enddo
! Single and double beta excitations
! ==================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
spindet(1:$N_int) = tmp_det(1:$N_int,2)
! Initial determinant is at k_b in beta-major representation
! -----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
ASSERT (k_b <= N_det)
! Loop inside the alpha row to gather all the connected betas
lrow = psi_bilinear_matrix_transp_rows(k_b)
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
!DIR$ LOOP COUNT avg(200000)
do i=1,N_det_beta_unique
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
idx(i) = l_b
l_b = l_b+1
enddo
i = i-1
call get_all_spin_singles_and_doubles_$N_int( &
buffer, idx, spindet, i, &
singles_b, doubles, n_singles_b, n_doubles )
! Compute Hij for all beta singles
! ----------------------------------
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
!DIR$ LOOP COUNT avg(1000)
do i=1,n_singles_b,block_size
umax = 0.d0
if (u_is_sparse) then
do kk=0,block_size-1
if (i+kk > n_singles_b) exit
l_b = singles_b(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_b <= N_det)
ASSERT (l_a <= N_det)
do l=1,N_st
utl(l,kk+1) = u_t(l,l_a)
umax = max(umax, dabs(utl(l,kk+1)))
enddo
enddo
else
do kk=0,block_size-1
if (i+kk > n_singles_b) exit
l_b = singles_b(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_b <= N_det)
ASSERT (l_a <= N_det)
utl(:,kk+1) = u_t(:,l_a)
enddo
umax = 1.d0
endif
if (umax < 1.d-20) cycle
do kk=0,block_size-1
if (i+kk > n_singles_b) exit
l_b = singles_b(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
! call i_H_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
if(do_right)then
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
else
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
endif
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
enddo
enddo
enddo
! Compute Hij for all beta doubles
! ----------------------------------
!DIR$ LOOP COUNT avg(50000)
do i=1,n_doubles,block_size
umax = 0.d0
if (u_is_sparse) then
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_b = doubles(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_b <= N_det)
ASSERT (l_a <= N_det)
do l=1,N_st
utl(l,kk+1) = u_t(l,l_a)
umax = max(umax, dabs(utl(l,kk+1)))
enddo
enddo
else
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_b = doubles(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_b <= N_det)
ASSERT (l_a <= N_det)
utl(:,kk+1) = u_t(:,l_a)
enddo
umax = 1.d0
endif
if (umax < 1.d-20) cycle
do kk=0,block_size-1
if (i+kk > n_doubles) exit
l_b = doubles(i+kk)
l_a = psi_bilinear_matrix_transp_order(l_b)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
! call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
if(do_right)then
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
else
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
endif
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
enddo
enddo
enddo
! Diagonal contribution
! =====================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
if (u_is_sparse) then
umax = 0.d0
do l=1,N_st
umax = max(umax, dabs(u_t(l,k_a)))
enddo
else
umax = 1.d0
endif
if (umax < 1.d-20) cycle
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
double precision, external :: diag_H_mat_elem
double precision :: hmono, htwoe, hthree
! hij = diag_H_mat_elem(tmp_det,$N_int)
call diag_htilde_mu_mat_fock_bi_ortho ($N_int, tmp_det, hmono, htwoe, hthree, hij)
!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)
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