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qp2
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Commented out select_singles in TC
continuous-integration/drone/push Build is failing Details

This commit is contained in:
Anthony Scemama 2024-03-12 17:38:30 +01:00
parent 37588e5207
commit 0618372b29
2 changed files with 5 additions and 4 deletions
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8
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
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@ -88,10 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
enddo
if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
! No beta electron to excite
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
endif
! if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
! ! No beta electron to excite
! call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
! endif
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
deallocate(fock_diag_tmp)
end subroutine

1
src/.gitignore vendored
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@ -1,5 +1,6 @@
*
!README.rst
!NEED
!*/
*/*
!*/*.*