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Distributed davidson for >100k dets

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This commit is contained in:
Anthony Scemama 2017-05-17 21:28:34 +02:00
parent ca4ad5687b
commit 7855e4c07b
1 changed files with 2 additions and 2 deletions
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4
src/Davidson/diagonalization_hs2.irp.f
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@ -220,7 +220,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! -----------------------------------------
if (distributed_davidson) then
if ((sze > 100000).and.distributed_davidson) then
call H_S2_u_0_nstates_zmq (W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze)
else
call H_S2_u_0_nstates_openmp(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze)
@ -462,7 +462,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
if (distributed_davidson) then
if ((sze > 100000).and.distributed_davidson) then
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
u_1(1:sze,N_states+1:N_states_diag) = 0.d0