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https://github.com/LCPQ/quantum_package
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OpenMP davidson
This commit is contained in:
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23685ab5d0
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923eec3c25
@ -662,20 +662,15 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_singles, n_doubles
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integer, allocatable :: singles(:), doubles(:)
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integer, allocatable :: singles_a(:,:), singles_b(:,:)
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integer, allocatable :: singles_b(:,:)
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integer, allocatable :: idx(:), idx0(:)
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logical, allocatable :: is_single_a(:)
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logical, allocatable :: is_single_b(:)
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integer :: maxab, n_singles_max
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integer :: maxab, n_singles_max, kcol_prev
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t, u_t
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maxab = max(N_det_alpha_unique, N_det_beta_unique)
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allocate( buffer(N_int,maxab), &
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singles(maxab), doubles(maxab), &
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is_single_a(N_det_alpha_unique), &
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is_single_b(N_det_beta_unique), &
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idx(maxab), idx0(maxab), &
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allocate(idx0(maxab), &
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u_t(N_st,N_det), v_t(N_st,N_det), s_t(N_st,N_det) )
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do i=1,maxab
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@ -692,25 +687,127 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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n_singles_max = 0
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do i=1,N_det_alpha_unique
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spindet(1:N_int) = psi_det_alpha_unique(1:N_int, i)
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call get_all_spin_singles( &
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psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
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singles, n_singles)
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n_singles_max = max(n_singles_max, n_singles)
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enddo
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allocate (singles_a(0:n_singles_max, N_det_alpha_unique))
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do i=1,N_det_alpha_unique
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spindet(1:N_int) = psi_det_alpha_unique(1:N_int, i)
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call get_all_spin_singles( &
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psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
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singles_a(1,i), singles_a(0,i))
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enddo
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v_t = 0.d0
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s_t = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
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!$OMP psi_bilinear_matrix_columns, &
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!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
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!$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
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!$OMP psi_bilinear_matrix_transp_rows, &
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!$OMP psi_bilinear_matrix_transp_columns, &
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!$OMP psi_bilinear_matrix_transp_order, N_st, &
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!$OMP psi_bilinear_matrix_order_transp_reverse, &
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!$OMP singles_alpha, psi_bilinear_matrix_columns_loc, &
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!$OMP idx0, u_t, v_t, s_t, maxab) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, is_single_a,l_a, l_b, &
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!$OMP buffer, singles, doubles, n_singles, n_doubles, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev)
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer(N_int,maxab), &
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singles(maxab), doubles(maxab), &
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idx(maxab), &
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! v_t(N_st,N_det), s_t(N_st,N_det), &
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is_single_a(N_det_alpha_unique))
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is_single_a = .False.
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kcol_prev=-1
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krow=1
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!$OMP DO SCHEDULE(static,1)
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do k_a=1,N_det
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do k=1,singles_alpha(0,krow)
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is_single_a( singles_alpha(k,krow) ) = .False.
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enddo
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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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do k=1,singles_alpha(0,krow)
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is_single_a( singles_alpha(k,krow) ) = .True.
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enddo
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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, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
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singles, n_singles)
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endif
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles
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lcol = singles(i)
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if (lcol <= kcol) cycle
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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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do while (l_a <= k_a)
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l_a += 1
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enddo
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n_doubles=1
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do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
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lrow = psi_bilinear_matrix_rows(l_a)
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if (.not.is_single_a(lrow)) then
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continue
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else
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doubles(n_doubles) = lrow
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idx(n_doubles) = l_a
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n_doubles = n_doubles+1
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endif
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l_a = l_a+1
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enddo
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n_doubles = n_doubles-1
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do k=1,n_doubles
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lrow = doubles(k)
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l_a = idx(k)
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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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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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!$OMP ATOMIC
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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!$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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!$OMP ATOMIC
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s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
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enddo
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enddo
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enddo
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! Diagonal contribution
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! ---------------------
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double precision, external :: diag_H_mat_elem, diag_S_mat_elem
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hij = diag_H_mat_elem(tmp_det,N_int)
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sij = diag_S_mat_elem(tmp_det,N_int)
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do l=1,N_st
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!$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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!$OMP ATOMIC
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO SCHEDULE(static,1)
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do k_a=1,N_det
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! Initial determinant is at k_a in alpha-major representation
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@ -765,7 +862,9 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 1, hij)
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do l=1,N_st
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!$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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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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enddo
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@ -783,7 +882,9 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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enddo
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, doubles(i)), N_int, hij)
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do l=1,N_st
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!$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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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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enddo
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@ -831,7 +932,9 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 2, hij)
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do l=1,N_st
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!$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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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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enddo
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@ -850,104 +953,18 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, doubles(i)), N_int, hij)
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do l=1,N_st
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!$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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!$OMP ATOMIC
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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enddo
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enddo
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end do
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!$OMP END DO
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! Alpha/Beta double excitations
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! =============================
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is_single_a = .False.
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krow = 1
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do k_a=1,N_det
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do k=1,singles_a(0,krow)
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is_single_a( singles_a(k,krow) ) = .False.
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enddo
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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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do k=1,singles_a(0,krow)
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is_single_a( singles_a(k,krow) ) = .True.
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enddo
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if (k_a > 1) then
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if (kcol /= psi_bilinear_matrix_columns(k_a-1)) then
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call get_all_spin_singles( &
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psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
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singles, n_singles)
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endif
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else
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call get_all_spin_singles( &
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psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
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singles, n_singles)
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endif
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles
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lcol = singles(i)
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if (lcol <= kcol) cycle
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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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do while (l_a <= k_a)
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l_a += 1
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enddo
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n_doubles=0
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do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
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lrow = psi_bilinear_matrix_rows(l_a)
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if (.not.is_single_a(lrow)) then
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continue
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else
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n_doubles = n_doubles+1
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doubles(n_doubles) = lrow
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idx(n_doubles) = l_a
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endif
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l_a = l_a+1
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enddo
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do k=1,n_doubles
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lrow = doubles(k)
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l_a = idx(k)
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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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v_t(l,l_a) = v_t(l,l_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,l_a)
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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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enddo
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! Diagonal contribution
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! ---------------------
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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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do l=1,N_st
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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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enddo
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!$OMP END PARALLEL
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call dtranspose( &
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v_t, &
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@ -1405,3 +1405,38 @@ subroutine copy_psi_bilinear_to_psi(psi, isize)
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psi(1:N_int,2,k) = psi_det_beta_unique(1:N_int,j)
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enddo
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end
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BEGIN_PROVIDER [ integer, singles_alpha_size ]
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implicit none
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BEGIN_DOC
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! Dimension of the singles_alpha array
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END_DOC
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singles_alpha_size = elec_alpha_num * (mo_tot_num - elec_alpha_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, singles_alpha, (0:singles_alpha_size, N_det_alpha_unique) ]
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implicit none
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BEGIN_DOC
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! Dimension of the singles_alpha array
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END_DOC
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integer :: i
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integer, allocatable :: idx0(:)
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allocate (idx0(N_det_alpha_unique))
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do i=1, N_det_alpha_unique
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idx0(i) = i
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enddo
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP SHARED(singles_alpha, N_det_alpha_unique, psi_det_alpha_unique, &
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!$OMP idx0, N_int) &
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!$OMP PRIVATE(i)
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do i=1, N_det_alpha_unique
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call get_all_spin_singles( &
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psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int, &
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N_det_alpha_unique, singles_alpha(1,i), singles_alpha(0,i))
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enddo
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!$OMP END PARALLEL DO
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deallocate(idx0)
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END_PROVIDER
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