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Removed CSC array

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This commit is contained in:
Anthony Scemama 2017-04-18 14:52:23 +02:00
parent fd2f7f3447
commit ae0815bfac
2 changed files with 31 additions and 29 deletions
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8
src/Davidson/diagonalization_hs2.irp.f
View File

@ -126,7 +126,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
sze_8 = align_double(sze) sze_8 = align_double(sze)
itermax = max(3,min(davidson_sze_max, sze/N_st_diag)) itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
PROVIDE nuclear_repulsion expected_s2 singles_alpha_csc PROVIDE nuclear_repulsion expected_s2
call write_time(iunit) call write_time(iunit)
call wall_time(wall) call wall_time(wall)
@ -138,7 +138,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
call write_int(iunit,N_st,'Number of states') call write_int(iunit,N_st,'Number of states')
call write_int(iunit,N_st_diag,'Number of states in diagonalization') call write_int(iunit,N_st_diag,'Number of states in diagonalization')
call write_int(iunit,sze,'Number of determinants') call write_int(iunit,sze,'Number of determinants')
r1 = 8.d0*(size(singles_alpha_csc)+3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 & r1 = 8.d0*(3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
+ 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze_8)))/(1024.d0**3) + 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze_8)))/(1024.d0**3)
call write_double(iunit, r1, 'Memory(Gb)') call write_double(iunit, r1, 'Memory(Gb)')
write(iunit,'(A)') '' write(iunit,'(A)') ''
@ -452,7 +452,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
y, s_, s_tmp, & y, s_, s_tmp, &
lambda & lambda &
) )
FREE singles_alpha_csc
end end
subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit) subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
@ -520,7 +519,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
stop -1 stop -1
endif endif
PROVIDE nuclear_repulsion expected_s2 singles_alpha_csc PROVIDE nuclear_repulsion expected_s2
call write_time(iunit) call write_time(iunit)
call wall_time(wall) call wall_time(wall)
@ -892,6 +891,5 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
y, s_, s_tmp, & y, s_, s_tmp, &
lambda & lambda &
) )
FREE singles_alpha_csc
end end

52
src/Davidson/u0Hu0.irp.f
View File

@ -104,9 +104,10 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
integer :: n_singles, n_doubles integer :: n_singles, n_doubles
integer, allocatable :: singles(:), doubles(:) integer, allocatable :: singles(:), doubles(:)
integer, allocatable :: singles_a(:) integer, allocatable :: singles_a(:)
integer, allocatable :: singles_b(:)
integer, allocatable :: idx(:), idx0(:) integer, allocatable :: idx(:), idx0(:)
logical, allocatable :: is_single_a(:) logical, allocatable :: is_single_a(:)
integer :: maxab, n_singles_a, kcol_prev, nmax integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
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 : $IRP_ALIGN :: v_t, s_t
@ -138,7 +139,8 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
!$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, & !$OMP lcol, lrow, is_single_a,l_a, l_b, nmax, &
!$OMP buffer, singles, doubles, n_singles, n_doubles, & !$OMP buffer, singles, doubles, n_singles, n_doubles, &
!$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, s_t, k8) !$OMP singles_a, n_singles_a, singles_b, &
!$OMP n_singles_b, s_t, k8)
! Alpha/Beta double excitations ! Alpha/Beta double excitations
! ============================= ! =============================
@ -146,6 +148,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
allocate( buffer(N_int,maxab), & allocate( buffer(N_int,maxab), &
singles(maxab), & singles(maxab), &
singles_a(maxab), & singles_a(maxab), &
singles_b(maxab), &
doubles(maxab), & doubles(maxab), &
idx(maxab), & idx(maxab), &
v_t(N_st,N_det), s_t(N_st,N_det), & v_t(N_st,N_det), s_t(N_st,N_det), &
@ -166,38 +169,42 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow) 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) tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
do k8=singles_alpha_csc_idx(krow), singles_alpha_csc_idx(krow+1)-1
is_single_a( singles_alpha_csc(k8) ) = .True.
enddo
if (kcol /= kcol_prev) then if (kcol /= kcol_prev) then
call get_all_spin_singles( & call get_all_spin_singles( &
psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,& psi_det_beta_unique(1,kcol+1), idx0(kcol+1), tmp_det(1,2), N_int, N_det_beta_unique-kcol+2,&
singles_a, n_singles_a) singles_b, n_singles_b)
endif endif
kcol_prev = kcol kcol_prev = kcol
! Loop over singly excited beta columns ! Loop over singly excited beta columns > current column
! ------------------------------------- ! ------------------------------------------------------
do i=1,n_singles_a do i=1,n_singles_b
lcol = singles_a(i) lcol = singles_b(i)
if (lcol <= kcol) cycle
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol) tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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,nmax
lrow = psi_bilinear_matrix_rows(l_a)
buffer(1:N_int,j) = psi_det_alpha_unique(1:N_int, lrow)
idx(j) = l_a
l_a = l_a+1
enddo
j = j-1
call get_all_spin_singles( &
buffer, idx, tmp_det(1,1), N_int, j, &
singles_a, n_singles_a )
! Loop over alpha singles ! Loop over alpha singles
! ----------------------- ! -----------------------
do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) ) do k = 1,n_singles_a
do l=l_a,psi_bilinear_matrix_columns_loc(lcol+1)-1 l_a = singles_a(k)
lrow = psi_bilinear_matrix_rows(l) lrow = psi_bilinear_matrix_rows(l_a)
if (is_single_a(lrow)) exit
enddo
if (l >= psi_bilinear_matrix_columns_loc(lcol+1)) exit
l_a = l
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow) tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij) call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
call get_s2(tmp_det,tmp_det2,N_int,sij) call get_s2(tmp_det,tmp_det2,N_int,sij)
@ -207,11 +214,8 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a) s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a) s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
enddo enddo
l_a = l_a+1
enddo enddo
enddo
do k8=singles_alpha_csc_idx(krow), singles_alpha_csc_idx(krow+1)-1
is_single_a( singles_alpha_csc(k8) ) = .False.
enddo enddo
enddo enddo