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fragmentation bug in 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
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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maskInd += 1
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if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
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h2 = hole_list(i2,s2)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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banned = .false.
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@ -462,7 +460,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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bannedOrb(particle_list(i,s3), s3) = .false.
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enddo
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enddo
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if(s1 /= s2) then
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if(monoBdo) then
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bannedOrb(h1,s1) = .false.
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@ -473,6 +470,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end if
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end if
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maskInd += 1
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if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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