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Select doubles before singles in zmq

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This commit is contained in:
Anthony Scemama 2016-08-02 17:23:39 +02:00
parent cfaf2e14e0
commit 76f2953a02
1 changed files with 19 additions and 9 deletions
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28
plugins/Full_CI_ZMQ/selection.irp.f
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@ -29,7 +29,7 @@ subroutine selection_slaved(thread,iproc,energy)
integer(ZMQ_PTR), external :: new_zmq_push_socket integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf type(selection_buffer) :: buf, buf2
logical :: done logical :: done
double precision :: pt2(N_states) double precision :: pt2(N_states)
@ -56,7 +56,9 @@ subroutine selection_slaved(thread,iproc,energy)
integer :: i_generator, N integer :: i_generator, N
read (task,*) i_generator, N read (task,*) i_generator, N
if(buf%N == 0) then if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf) call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*3, buf2)
else else
if(N /= buf%N) stop "N changed... wtf man??" if(N /= buf%N) stop "N changed... wtf man??"
end if end if
@ -72,10 +74,14 @@ subroutine selection_slaved(thread,iproc,energy)
end do end do
if(ctask > 0) then if(ctask > 0) then
call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask) call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
do i=1,buf%cur
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
enddo
call sort_selection_buffer(buf2)
buf%mini = buf2%mini
pt2 = 0d0 pt2 = 0d0
buf%cur = 0 buf%cur = 0
end if end if
ctask = 0 ctask = 0
end if end if
@ -185,8 +191,8 @@ subroutine select_connected(i_generator,E0,pt2,b)
particle_mask(k,:) = hole_mask(k,:) particle_mask(k,:) = hole_mask(k,:)
enddo enddo
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
enddo enddo
end end
@ -256,7 +262,7 @@ subroutine sort_selection_buffer(b)
b%det(:,:,nmwen+1:) = 0_bit_kind b%det(:,:,nmwen+1:) = 0_bit_kind
b%val(:nmwen) = vals(:) b%val(:nmwen) = vals(:)
b%val(nmwen+1:) = 0d0 b%val(nmwen+1:) = 0d0
b%mini = dabs(b%val(b%N)) b%mini = max(b%mini,dabs(b%val(b%N)))
b%cur = nmwen b%cur = nmwen
end subroutine end subroutine
@ -545,10 +551,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do ispin1=1,2 do ispin1=1,2
do ispin2=1,ispin1 do ispin2=1,ispin1
integer :: i_hole1, i_hole2, j_hole, k_hole integer :: i_hole1, i_hole2, j_hole, k_hole
do i1=1, N_holes(ispin1) do i1=N_holes(ispin1),1,-1 ! Generate low excitations first
ib = 1 if(ispin1 == ispin2) then
if(ispin1 == ispin2) ib = i1+1 ib = i1+1
do i2=ib, N_holes(ispin2) else
ib = 1
endif
do i2=N_holes(ispin2),ib,-1 ! Generate low excitations first
ion_det(:,:) = psi_det_generators(:,:,i_generator) ion_det(:,:) = psi_det_generators(:,:,i_generator)
i_hole1 = hole_list(i1,ispin1) i_hole1 = hole_list(i1,ispin1)
@ -721,7 +730,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
else else
e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
endif endif
if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k) e_pertm += dabs(e_pert(k))
! if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
pt2(k) += e_pert(k) pt2(k) += e_pert(k)
enddo enddo
if(dabs(e_pertm) > dabs(buf%mini)) then if(dabs(e_pertm) > dabs(buf%mini)) then