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https://github.com/LCPQ/quantum_package
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Added dummy selection
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@ -23,6 +23,11 @@ s.unset_skip()
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#s.unset_openmp()
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#s.unset_openmp()
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print s
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print s
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s = H_apply("FCI_no_selection")
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s.set_selection_pt2("dummy")
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s.unset_skip()
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print s
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s = H_apply("FCI_mono")
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_double_excitations()
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s.unset_double_excitations()
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@ -345,6 +345,37 @@ subroutine pt2_epstein_nesbet_sc2 ($arguments)
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end
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end
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subroutine pt2_dummy ($arguments)
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use bitmasks
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implicit none
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$declarations
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BEGIN_DOC
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! Dummy perturbation to add all connected determinants.
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem_fock, h
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double precision :: i_H_psi_array(N_st)
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PROVIDE selection_criterion
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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e_2_pert(i) = 1.d0
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else
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c_pert(i) = 0.d0
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e_2_pert(i) = 0.d0
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H_pert_diag(i) = 0.d0
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endif
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enddo
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end
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SUBST [ arguments, declarations ]
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SUBST [ arguments, declarations ]
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