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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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commit
28912ce5ca
@ -88,10 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
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enddo
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enddo
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if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
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! if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
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! No beta electron to excite
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! ! No beta electron to excite
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
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! call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
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endif
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! endif
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call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
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call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
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deallocate(fock_diag_tmp)
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deallocate(fock_diag_tmp)
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end subroutine
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end subroutine
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1
src/.gitignore
vendored
1
src/.gitignore
vendored
@ -1,5 +1,6 @@
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*
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*
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!README.rst
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!README.rst
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!NEED
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!*/
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!*/
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*/*
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*/*
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!*/*.*
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!*/*.*
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