104 lines
3.4 KiB
Fortran
104 lines
3.4 KiB
Fortran
program cisd
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implicit none
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BEGIN_DOC
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! Configuration Interaction with Single and Double excitations.
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!
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! This program takes a reference Slater determinant of ROHF-like occupancy,
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!
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! and performs all single and double excitations on top of it, disregarding
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! spatial symmetry and compute the "n_states" lowest eigenstates of that CI
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! matrix (see :option:`determinants n_states`).
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!
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! This program can be useful in many cases:
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!
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! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
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! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
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! solution,
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! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
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! orbitals as a guess for the :c:func:`scf`.
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!
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!
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!
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! * **Excited states calculations**: the lowest excited states are much likely to
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! be dominanted by single- or double-excitations.
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! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
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! the CISD space
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! in the |EZFIO| directory, which can afterward be used as guess wave functions
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! for a further multi-state fci calculation if you specify "read_wf" = True
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! before running the fci executable (see :option:`determinants read_wf`).
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! Also, if you specify "s2_eig" = True, the cisd will only retain states
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! having the good value :math:`S^2` value
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! (see :option:`determinants expected_s2` and :option:`determinants s2_eig`).
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! If "s2_eig" = False, it will take the lowest n_states, whatever
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! multiplicity they are.
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!
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!
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!
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! Note: if you would like to discard some orbitals, use
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! :ref:`qp_set_mo_class` to specify:
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!
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! * "core" orbitals which will be always doubly occupied
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!
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! * "act" orbitals where an electron can be either excited from or to
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!
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! * "del" orbitals which will be never occupied
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!
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END_DOC
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PROVIDE N_states
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read_wf = .False.
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SOFT_TOUCH read_wf
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call run
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end
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subroutine run
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implicit none
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integer :: i,k
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double precision :: cisdq(N_states), delta_e
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double precision,external :: diag_h_mat_elem
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(save_threshold)
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call ezfio_set_cisd_energy(CI_energy)
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do i = 1,N_states
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k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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enddo
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print *, 'N_det = ', N_det
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print*,''
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print*,'******************************'
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print *, 'CISD Energies'
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do i = 1,N_states
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print *, i, CI_energy(i)
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enddo
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print*,''
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print*,'******************************'
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print *, 'CISD+Q Energies'
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do i = 1,N_states
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print *, i, cisdq(i)
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enddo
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if (N_states > 1) then
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD+Q)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD+Q)'
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
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(cisdq(i) - cisdq(1)) / 0.0367502d0
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enddo
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endif
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end
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