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Code Issues Releases Wiki Activity

need to touch dav_size before filling dav_det for ifort

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This commit is contained in:
Yann Garniron 2016-10-05 11:27:35 +02:00
parent 32e578c261
commit 7cc21bc38d
2 changed files with 2 additions and 1 deletions
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2
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -133,7 +133,7 @@ subroutine ZMQ_selection(N, pt2)
integer :: i_generator, i_generator_start, i_generator_max, step integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num) ! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(10000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step) step = max(1,step)
do i= N_det_generators, 1, -step do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1) i_generator_start = max(i-step+1,1)

1
src/Davidson/u0Hu0.irp.f
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@ -238,6 +238,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
dav_size = n dav_size = n
touch dav_size
dav_det = psi_det dav_det = psi_det
dav_ut = ut dav_ut = ut