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https://github.com/LCPQ/quantum_package
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Tuned N_int
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48f51a71ce
commit
69a747fde0
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@ -73,7 +73,6 @@ subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
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end
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subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,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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@ -89,6 +88,33 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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PROVIDE ref_bitmask_energy
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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_0,s_0,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_0,s_0,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_0,s_0,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_0,s_0,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_0,s_0,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_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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!
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! Default should be 1,N_det,0,1
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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double precision :: hij, sij
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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@ -96,10 +122,10 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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integer :: krow, kcol, krow_b, kcol_b
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integer :: lrow, lcol
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integer :: mrow, mcol
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integer(bit_kind) :: spindet(N_int)
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integer(bit_kind) :: tmp_det(N_int,2)
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integer(bit_kind) :: tmp_det2(N_int,2)
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integer(bit_kind) :: tmp_det3(N_int,2)
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integer(bit_kind) :: spindet($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($N_int,2)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_doubles
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integer, allocatable :: doubles(:)
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@ -110,6 +136,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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integer*8 :: k8
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double precision, allocatable :: v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
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PROVIDE N_int
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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@ -144,7 +171,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer(N_int,maxab), &
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allocate( buffer($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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@ -156,18 +183,19 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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s_t = 0.d0
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!$OMP DO SCHEDULE(static,64)
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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call get_all_spin_singles( &
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psi_det_beta_unique(1,kcol+1), idx0(kcol+1), tmp_det(1,2), N_int, N_det_beta_unique-kcol,&
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique(1,kcol+1), idx0(kcol+1), &
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tmp_det(1,2), N_det_beta_unique-kcol, &
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singles_b, n_singles_b)
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endif
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kcol_prev = kcol
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@ -178,21 +206,21 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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nmax = psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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do j=1,nmax
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lrow = psi_bilinear_matrix_rows(l_a)
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buffer(1:N_int,j) = psi_det_alpha_unique(1:N_int, lrow)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles( &
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buffer, idx, tmp_det(1,1), N_int, j, &
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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@ -201,15 +229,13 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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do k = 1,n_singles_a
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l_a = singles_a(k)
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lrow = psi_bilinear_matrix_rows(l_a)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
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call get_s2(tmp_det,tmp_det2,N_int,sij)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
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call get_s2(tmp_det,tmp_det2,$N_int,sij)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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!$OMP ATOMIC
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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!$OMP ATOMIC
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s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
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enddo
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enddo
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@ -219,7 +245,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(static,64)
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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@ -233,15 +259,15 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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! Initial determinant is at k_b in beta-major representation
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! ----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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spindet(1:N_int) = tmp_det(1:N_int,1)
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spindet(1:$N_int) = tmp_det(1:$N_int,1)
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! Loop inside the beta column to gather all the connected alphas
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l_a = k_a+1
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@ -250,25 +276,25 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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lcol = psi_bilinear_matrix_columns(l_a)
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if (lcol /= kcol) exit
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lrow = psi_bilinear_matrix_rows(l_a)
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buffer(1:N_int,i) = psi_det_alpha_unique(1:N_int, lrow)
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buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
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idx(i) = l_a
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l_a = l_a+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles( &
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buffer, idx, spindet, N_int, i, &
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call get_all_spin_singles_and_doubles_$N_int( &
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buffer, idx, spindet, i, &
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singles_a, doubles, n_singles_a, n_doubles )
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! Compute Hij for all alpha singles
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! ----------------------------------
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tmp_det2(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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do i=1,n_singles_a
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l_a = singles_a(i)
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lrow = psi_bilinear_matrix_rows(l_a)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 1, hij)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij)
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do l=1,N_st
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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@ -283,9 +309,8 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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do i=1,n_doubles
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l_a = doubles(i)
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lrow = psi_bilinear_matrix_rows(l_a)
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), N_int, hij)
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
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do l=1,N_st
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!$OMP ATOMIC
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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@ -304,10 +329,10 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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spindet(1:N_int) = tmp_det(1:N_int,2)
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spindet(1:$N_int) = tmp_det(1:$N_int,2)
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! Initial determinant is at k_b in beta-major representation
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! -----------------------------------------------------------------------
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@ -321,28 +346,27 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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lrow = psi_bilinear_matrix_transp_rows(l_b)
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if (lrow /= krow) exit
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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buffer(1:N_int,i) = psi_det_beta_unique(1:N_int, lcol)
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buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
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idx(i) = l_b
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l_b = l_b+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles( &
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buffer, idx, spindet, N_int, i, &
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call get_all_spin_singles_and_doubles_$N_int( &
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buffer, idx, spindet, i, &
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singles_b, doubles, n_singles_b, n_doubles )
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! Compute Hij for all beta singles
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! ----------------------------------
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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do i=1,n_singles_b
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l_b = singles_b(i)
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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tmp_det2(1:N_int,2) = psi_det_beta_unique (1:N_int, lcol)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 2, hij)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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do l=1,N_st
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!$OMP ATOMIC
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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@ -355,10 +379,9 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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do i=1,n_doubles
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l_b = doubles(i)
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), N_int, hij)
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call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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do l=1,N_st
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!$OMP ATOMIC
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v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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@ -376,15 +399,14 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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double precision, external :: diag_H_mat_elem, diag_S_mat_elem
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hij = diag_H_mat_elem(tmp_det,N_int)
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sij = diag_S_mat_elem(tmp_det,N_int)
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hij = diag_H_mat_elem(tmp_det,$N_int)
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sij = diag_S_mat_elem(tmp_det,$N_int)
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do l=1,N_st
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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
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enddo
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@ -408,6 +430,14 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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end
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SUBST [ N_int ]
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1;;
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2;;
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3;;
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4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -462,7 +462,7 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze
|
|||
implicit none
|
||||
integer, intent(in) :: N_st,n,Nint, sze
|
||||
integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
double precision, intent(in) :: u_0(sze,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
|
||||
|
|
|
|||
|
|
@ -696,63 +696,19 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
|
|||
integer, intent(out) :: n_singles
|
||||
integer, intent(out) :: n_doubles
|
||||
|
||||
integer :: i,k
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(N_int_max)
|
||||
integer :: degree
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree
|
||||
|
||||
select case (Nint)
|
||||
case (1)
|
||||
call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
return
|
||||
! case (2)
|
||||
! call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
! return
|
||||
! case (3)
|
||||
! call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
! return
|
||||
case (2)
|
||||
call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
case (3)
|
||||
call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
case (4)
|
||||
call get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
case default
|
||||
call get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
end select
|
||||
|
||||
|
||||
n_singles = 1
|
||||
n_doubles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
do k=1,Nint
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,Nint
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
n_doubles = n_doubles+1
|
||||
else if ( degree == 2 ) then
|
||||
singles(n_singles) = idx(i)
|
||||
n_singles = n_singles+1
|
||||
endif
|
||||
|
||||
enddo
|
||||
n_singles = n_singles-1
|
||||
n_doubles = n_doubles-1
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -771,54 +727,19 @@ subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles
|
|||
integer, intent(out) :: singles(size_buffer)
|
||||
integer, intent(out) :: n_singles
|
||||
|
||||
integer :: i,k
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(N_int_max)
|
||||
integer :: degree
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec
|
||||
|
||||
select case (Nint)
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call get_all_spin_singles_1(buffer, idx, spindet(1), size_buffer, singles, n_singles)
|
||||
return
|
||||
! case (2)
|
||||
! call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
! return
|
||||
! case (3)
|
||||
! call get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
! return
|
||||
case (2)
|
||||
call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
case (3)
|
||||
call get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
case (4)
|
||||
call get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
case default
|
||||
call get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
end select
|
||||
|
||||
n_singles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
do k=1,Nint
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,Nint
|
||||
if ( (degree <= 2).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 2 ) then
|
||||
singles(n_singles) = idx(i)
|
||||
n_singles = n_singles+1
|
||||
endif
|
||||
|
||||
enddo
|
||||
n_singles = n_singles-1
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -838,54 +759,19 @@ subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles
|
|||
integer, intent(out) :: doubles(size_buffer)
|
||||
integer, intent(out) :: n_doubles
|
||||
|
||||
integer :: i,k, degree
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(N_int_max)
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec
|
||||
|
||||
select case (Nint)
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call get_all_spin_doubles_1(buffer, idx, spindet(1), size_buffer, doubles, n_doubles)
|
||||
return
|
||||
case (2)
|
||||
call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
return
|
||||
! case (3)
|
||||
! call get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
! return
|
||||
case (3)
|
||||
call get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
case (4)
|
||||
call get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
case default
|
||||
call get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
end select
|
||||
|
||||
n_doubles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
do k=1,Nint
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,Nint
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
n_doubles = n_doubles+1
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
n_doubles = n_doubles-1
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -1093,8 +979,9 @@ end
|
|||
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
subroutine get_all_spin_singles_and_doubles_$N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -1106,30 +993,28 @@ subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer,
|
|||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: size_buffer, idx(size_buffer)
|
||||
integer(bit_kind), intent(in) :: buffer(2,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet(2)
|
||||
integer(bit_kind), intent(in) :: buffer($N_int,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet($N_int)
|
||||
integer, intent(out) :: singles(size_buffer)
|
||||
integer, intent(out) :: doubles(size_buffer)
|
||||
integer, intent(out) :: n_singles
|
||||
integer, intent(out) :: n_doubles
|
||||
|
||||
integer :: i
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(2)
|
||||
integer :: i,k
|
||||
integer(bit_kind) :: xorvec($N_int)
|
||||
integer :: degree
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree
|
||||
|
||||
n_singles = 1
|
||||
n_doubles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
xorvec(1) = xor( spindet(1), buffer(1,i) )
|
||||
xorvec(2) = xor( spindet(2), buffer(2,i) )
|
||||
do k=1,$N_int
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
|
|
@ -1137,10 +1022,12 @@ subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer,
|
|||
degree = 0
|
||||
endif
|
||||
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(2) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(2))
|
||||
endif
|
||||
do k=2,$N_int
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
|
|
@ -1157,7 +1044,7 @@ subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer,
|
|||
end
|
||||
|
||||
|
||||
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
subroutine get_all_spin_singles_$N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -1167,24 +1054,27 @@ subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_
|
|||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: size_buffer, idx(size_buffer)
|
||||
integer(bit_kind), intent(in) :: buffer(2,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet(2)
|
||||
integer(bit_kind), intent(in) :: buffer($N_int,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet($N_int)
|
||||
integer, intent(out) :: singles(size_buffer)
|
||||
integer, intent(out) :: n_singles
|
||||
|
||||
integer :: i
|
||||
integer :: i,k
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(2)
|
||||
integer(bit_kind) :: xorvec($N_int)
|
||||
integer :: degree
|
||||
|
||||
integer, external :: align_double
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec
|
||||
|
||||
n_singles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
xorvec(1) = xor( spindet(1), buffer(1,i) )
|
||||
xorvec(2) = xor( spindet(2), buffer(2,i) )
|
||||
do k=1,$N_int
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
|
|
@ -1192,11 +1082,11 @@ subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_
|
|||
degree = 0
|
||||
endif
|
||||
|
||||
if (degree > 2) cycle
|
||||
|
||||
if ( xorvec(2) /= 0_8 ) then
|
||||
degree = degree + popcnt(xorvec(2))
|
||||
endif
|
||||
do k=2,$N_int
|
||||
if ( (degree <= 2).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 2 ) then
|
||||
singles(n_singles) = idx(i)
|
||||
|
|
@ -1209,7 +1099,7 @@ subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_
|
|||
end
|
||||
|
||||
|
||||
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
subroutine get_all_spin_doubles_$N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -1219,34 +1109,35 @@ subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_
|
|||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: size_buffer, idx(size_buffer)
|
||||
integer(bit_kind), intent(in) :: buffer(2,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet(2)
|
||||
integer(bit_kind), intent(in) :: buffer($N_int,size_buffer)
|
||||
integer(bit_kind), intent(in) :: spindet($N_int)
|
||||
integer, intent(out) :: doubles(size_buffer)
|
||||
integer, intent(out) :: n_doubles
|
||||
|
||||
integer :: i, degree
|
||||
integer :: i,k, degree
|
||||
include 'Utils/constants.include.F'
|
||||
integer(bit_kind) :: xorvec(2)
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec
|
||||
integer(bit_kind) :: xorvec($N_int)
|
||||
|
||||
n_doubles = 1
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,size_buffer
|
||||
|
||||
xorvec(1) = xor( spindet(1), buffer(1,i) )
|
||||
xorvec(2) = xor( spindet(2), buffer(2,i) )
|
||||
|
||||
do k=1,$N_int
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(2) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(2))
|
||||
endif
|
||||
do k=2,$N_int
|
||||
!DIR$ VECTOR ALIGNED
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
|
|
@ -1259,3 +1150,12 @@ subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_
|
|||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user