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Fixed u0Hu0

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This commit is contained in:
Anthony Scemama 2017-05-16 10:42:14 +02:00
parent 767074ab95
commit c06a4c2ecd
1 changed files with 7 additions and 12 deletions
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19
src/Davidson/u0Hu0.irp.f
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@ -132,7 +132,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
integer, allocatable :: singles_a(:) integer, allocatable :: singles_a(:)
integer, allocatable :: singles_b(:) integer, allocatable :: singles_b(:)
integer, allocatable :: idx(:), idx0(:) integer, allocatable :: idx(:), idx0(:)
integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax integer :: maxab, n_singles_a, n_singles_b, kcol_prev
integer*8 :: k8 integer*8 :: k8
double precision, allocatable :: v_t(:,:), s_t(:,:) double precision, allocatable :: v_t(:,:), s_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
@ -161,7 +161,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
!$OMP istart, iend, istep, & !$OMP istart, iend, istep, &
!$OMP ishift, idx0, u_t, maxab, v_0, s_0) & !$OMP ishift, idx0, u_t, maxab, v_0, s_0) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, & !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, l_a, l_b, nmax, & !$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, & !$OMP buffer, doubles, n_doubles, &
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, & !$OMP tmp_det2, hij, sij, idx, l, kcol_prev, v_t, &
!$OMP singles_a, n_singles_a, singles_b, & !$OMP singles_a, n_singles_a, singles_b, &
@ -209,8 +209,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
l_a = psi_bilinear_matrix_columns_loc(lcol) l_a = psi_bilinear_matrix_columns_loc(lcol)
nmax = psi_bilinear_matrix_columns_loc(lcol+1) - l_a do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
do j=1,nmax
lrow = psi_bilinear_matrix_rows(l_a) lrow = psi_bilinear_matrix_rows(l_a)
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
idx(j) = l_a idx(j) = l_a
@ -270,14 +269,14 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! Loop inside the beta column to gather all the connected alphas ! Loop inside the beta column to gather all the connected alphas
l_a = k_a+1 l_a = k_a+1
nmax = min(N_det_alpha_unique, N_det - l_a+1) do i=1,N_det_alpha_unique
do i=1,nmax
lcol = psi_bilinear_matrix_columns(l_a) lcol = psi_bilinear_matrix_columns(l_a)
if (lcol /= kcol) exit if (lcol /= kcol) exit
lrow = psi_bilinear_matrix_rows(l_a) lrow = psi_bilinear_matrix_rows(l_a)
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
idx(i) = l_a idx(i) = l_a
l_a = l_a+1 l_a = l_a+1
if (l_a > N_det) exit
enddo enddo
i = i-1 i = i-1
@ -288,7 +287,6 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
! Compute Hij for all alpha singles ! Compute Hij for all alpha singles
! ---------------------------------- ! ----------------------------------
if (.False.) then
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
do i=1,n_singles_a do i=1,n_singles_a
l_a = singles_a(i) l_a = singles_a(i)
@ -301,7 +299,6 @@ if (.False.) then
! single => sij = 0 ! single => sij = 0
enddo enddo
enddo enddo
endif
! Compute Hij for all alpha doubles ! Compute Hij for all alpha doubles
@ -341,14 +338,14 @@ endif
! Loop inside the alpha row to gather all the connected betas ! Loop inside the alpha row to gather all the connected betas
l_b = k_b+1 l_b = k_b+1
nmax = min(N_det_beta_unique, N_det - l_b+1) do i=1,N_det_beta_unique
do i=1,nmax
lrow = psi_bilinear_matrix_transp_rows(l_b) lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b) lcol = psi_bilinear_matrix_transp_columns(l_b)
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol) buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
idx(i) = l_b idx(i) = l_b
l_b = l_b+1 l_b = l_b+1
if (l_b > N_det) exit
enddo enddo
i = i-1 i = i-1
@ -359,7 +356,6 @@ endif
! Compute Hij for all beta singles ! Compute Hij for all beta singles
! ---------------------------------- ! ----------------------------------
!if(.False.)then
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
do i=1,n_singles_b do i=1,n_singles_b
l_b = singles_b(i) l_b = singles_b(i)
@ -373,7 +369,6 @@ endif
! single => sij = 0 ! single => sij = 0
enddo enddo
enddo enddo
!endif
! Compute Hij for all beta doubles ! Compute Hij for all beta doubles
! ---------------------------------- ! ----------------------------------