LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-03 01:45:59 +02:00
Code Issues Releases Wiki Activity

Merge pull request #48 from garniron/master

Browse Source 
fragmentation bug in selection.irp.f
This commit is contained in:
Anthony Scemama 2017-02-10 22:12:52 +01:00 committed by GitHub
commit 4ddd03bde2
1 changed files with 23 additions and 24 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -449,8 +449,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
logical :: banned(mo_tot_num, mo_tot_num,2)
logical :: bannedOrb(mo_tot_num, 2)
maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false.
@ -463,7 +461,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
bannedOrb(particle_list(i,s3), s3) = .false.
enddo
enddo
if(s1 /= s2) then
if(monoBdo) then
bannedOrb(h1,s1) = .false.
@ -474,6 +471,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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)
if(fullMatch) cycle