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Fixed selection

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This commit is contained in:
Anthony Scemama 2017-02-10 01:35:03 +01:00
parent 92d7bbd57e
commit 1bea2ef2d5
1 changed files with 8 additions and 5 deletions
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13
plugins/Full_CI_ZMQ/selection.irp.f
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@ -370,7 +370,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
maskInd = -1 maskInd = -1
integer :: nb_count logical, allocatable :: banned(:,:,:)
logical, allocatable :: bannedOrb(:,:)
allocate(bannedOrb(mo_tot_num,2), banned(mo_tot_num,mo_tot_num,2))
do s1=1,2 do s1=1,2
do i1=N_holes(s1),1,-1 ! Generate low excitations first do i1=N_holes(s1),1,-1 ! Generate low excitations first
@ -419,7 +422,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
i = prefullinteresting(ii) i = prefullinteresting(ii)
nt = 0 nt = 0
mobMask(1,1) = iand(negMask(1,1), prefullinteresting_det(1,1,ii)) mobMask(1,1) = iand(negMask(1,1), prefullinteresting_det(1,1,ii))
mobMask(1,2) = iand(negMask(1,2), prefullinteresting_det(1,1,ii)) mobMask(1,2) = iand(negMask(1,2), prefullinteresting_det(1,2,ii))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
do j=2,N_int do j=2,N_int
mobMask(j,1) = iand(negMask(j,1), prefullinteresting_det(j,1,ii)) mobMask(j,1) = iand(negMask(j,1), prefullinteresting_det(j,1,ii))
@ -450,9 +453,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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)
maskInd += 1 maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
h2 = hole_list(i2,s2) h2 = hole_list(i2,s2)
@ -492,6 +492,9 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
enddo enddo
enddo enddo
enddo enddo
deallocate(bannedOrb, banned, prefullinteresting_det, preinteresting_det)
deallocate(minilist, fullminilist)
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
end end