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Fixed davidson slave

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This commit is contained in:
Anthony Scemama 2017-05-17 22:49:15 +02:00
parent 7855e4c07b
commit be8c3b3c4c
3 changed files with 17 additions and 9 deletions
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3
plugins/Full_CI_ZMQ/pt2_slave.irp.f
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@ -5,7 +5,8 @@ program pt2_slave
END_DOC END_DOC
read_wf = .False. read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
call provide_everything call provide_everything
call switch_qp_run_to_master call switch_qp_run_to_master
call run_wf call run_wf

18
plugins/Full_CI_ZMQ/selection.irp.f
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@ -294,8 +294,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
logical :: monoAdo, monoBdo; logical :: monoAdo, monoBdo
integer :: maskInd integer :: maskInd
PROVIDE fragment_count PROVIDE fragment_count
@ -303,8 +304,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
monoAdo = .true. monoAdo = .true.
monoBdo = .true. monoBdo = .true.
allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
do k=1,N_int do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
@ -370,13 +369,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
endif endif
enddo enddo
enddo enddo
deallocate(exc_degree)
nmax=k-1 nmax=k-1
allocate(iorder(nmax)) allocate(iorder(nmax))
do i=1,nmax do i=1,nmax
iorder(i) = i iorder(i) = i
enddo enddo
call isort(indices,iorder,nmax) call isort(indices,iorder,nmax)
deallocate(iorder)
allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), &
interesting(0:N_det_selectors), fullinteresting(0:N_det))
preinteresting(0) = 0 preinteresting(0) = 0
prefullinteresting(0) = 0 prefullinteresting(0) = 0
@ -387,7 +391,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
do k=1,nmax do k=1,nmax
i = indices(k) i = indices(k)
! do i=1,N_det
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
@ -411,8 +414,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end if end if
end if end if
end do end do
deallocate(indices)
allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2))
maskInd = -1 maskInd = -1
integer :: nb_count integer :: nb_count
do s1=1,2 do s1=1,2
@ -493,8 +499,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if(s1 == s2) ib = i1+1 if(s1 == s2) ib = i1+1
monoAdo = .true. monoAdo = .true.
do i2=N_holes(s2),ib,-1 ! Generate low excitations first do i2=N_holes(s2),ib,-1 ! Generate low excitations first
logical :: banned(mo_tot_num, mo_tot_num,2)
logical :: bannedOrb(mo_tot_num, 2)
h2 = hole_list(i2,s2) h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int) call apply_hole(pmask, s2,h2, mask, ok, N_int)
@ -534,6 +538,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
enddo enddo
enddo enddo
enddo enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(minilist, fullminilist, banned, bannedOrb)
end subroutine end subroutine

3
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -5,7 +5,8 @@ program selection_slave
END_DOC END_DOC
read_wf = .False. read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
call provide_everything call provide_everything
call switch_qp_run_to_master call switch_qp_run_to_master
call run_wf call run_wf