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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
53b8ef203f
@ -202,11 +202,6 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
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if(vect(1, p1) == 0d0) cycle
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call apply_particle(mask, sp, p1, det, ok, N_int)
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logical, external :: is_in_wavefunction
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if (is_in_wavefunction(det,N_int)) then
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cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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max_e_pert = 0d0
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@ -42,9 +42,9 @@ END_PROVIDER
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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@ -57,7 +57,7 @@ END_PROVIDER
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psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_selectors_coef(m,:) = psi_coef_sorted(m,:)
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psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
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endif
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enddo
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if (N_det /= m) then
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