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fragmentation bug in selection.irp.f

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This commit is contained in:
Yann Garniron 2017-02-10 19:52:44 +01:00
parent 3b935080b4
commit 3fd719ed7e
1 changed files with 23 additions and 24 deletions
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5
plugins/Full_CI_ZMQ/selection.irp.f
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@ -448,8 +448,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
logical :: banned(mo_tot_num, mo_tot_num,2) logical :: banned(mo_tot_num, mo_tot_num,2)
logical :: bannedOrb(mo_tot_num, 2) logical :: bannedOrb(mo_tot_num, 2)
maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
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)
banned = .false. banned = .false.
@ -462,7 +460,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
bannedOrb(particle_list(i,s3), s3) = .false. bannedOrb(particle_list(i,s3), s3) = .false.
enddo enddo
enddo enddo
if(s1 /= s2) then if(s1 /= s2) then
if(monoBdo) then if(monoBdo) then
bannedOrb(h1,s1) = .false. bannedOrb(h1,s1) = .false.
@ -473,6 +470,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
end if end if
end if end if
maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle if(fullMatch) cycle