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Reduced memory

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This commit is contained in:
Anthony Scemama 2016-10-09 22:51:40 +02:00
parent de4cf9e3e1
commit 126ae40305
2 changed files with 27 additions and 9 deletions
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18
src/Davidson/davidson_parallel.irp.f
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@ -51,8 +51,8 @@ subroutine davidson_process(blockb, blocke, vt, st)
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
end do
if(ext <= 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
! call daxpy(N_states_diag,hij,dav_ut(1,org_i),1,vt(1,org_j),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
@ -401,7 +401,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
double precision , allocatable :: st(:,:)
integer :: i
integer :: i,j
allocate(idx(dav_size))
allocate(vt(N_states_diag, dav_size))
@ -425,8 +425,18 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
end do
deallocate(idx,vt,st)
call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
! call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
! call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
!DIR$ IVDEP
do j=1,N_states_diag
!DIR$ IVDEP
do i=1,dav_size
vt(i,j) = v0t(j,i)
st(i,j) = s0t(j,i)
enddo
enddo
deallocate(v0t,s0t)
end subroutine

18
src/Davidson/u0Hu0.irp.f
View File

@ -24,6 +24,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (H_jj, v_0)
end
@ -199,8 +200,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer, allocatable :: shortcut(:,:), sort_idx(:)
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
@ -219,8 +220,13 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n))
allocate(ut(N_st_8,n))
print *, ( size(shortcut)*4)/1048576, ' shortcut ', irp_here
print *, ( size(sort_idx)*4)/1048576, ' sort_idx ', irp_here
print *, ( size(sorted)*4)/1048576, ' sorted ', irp_here
print *, ( size(version)*4)/1048576, ' version ', irp_here
print *, ( size(ut)*8)/1048576, ' ut ', irp_here
v_0 = 0.d0
s_0 = 0.d0
@ -230,8 +236,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ut(istate,i) = u_0(i,istate)
enddo
enddo
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
workload = 0
blockb = shortcut(0,1)
@ -255,5 +261,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
enddo
enddo
deallocate(shortcut, sort_idx, sorted, version)
deallocate(ut)
end