464 lines
16 KiB
ReStructuredText
464 lines
16 KiB
ReStructuredText
===================
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Perturbation Module
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===================
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All subroutines in `*.irp.f` starting with ``pt2_`` in the current directory are
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perturbation computed using the routine ``i_H_psi``. Other cases are not allowed.
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The arguments of the ``pt2_`` are always:
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subroutine pt2_...( &
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psi_ref, &
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psi_ref_coefs, &
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E_refs, &
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det_pert, &
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c_pert, &
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e_2_pert, &
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H_pert_diag, &
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Nint, &
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ndet, &
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n_st )
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integer, intent(in) :: Nint,ndet,n_st
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integer(bit_kind), intent(in) :: psi_ref(Nint,2,ndet)
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double precision , intent(in) :: psi_ref_coefs(ndet,n_st)
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double precision , intent(in) :: E_refs(n_st)
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
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psi_ref
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bitstring of the determinants present in the various n_st states
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psi_ref_coefs
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coefficients of the determinants on the various n_st states
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E_refs
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Energy of the various n_st states
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det_pert
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Perturber determinant
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c_pert
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Pertrubative coefficients for the various states
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e_2_pert
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Perturbative energetic contribution for the various states
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H_pert_diag
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Diagonal H matrix element of the perturber
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Nint
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Should be equal to N_int
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Ndet
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Number of determinants `i` in Psi on which we apply <det_pert|Hi>
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N_st
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Number of states
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Assumptions
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===========
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* This is not allowed:
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subroutine &
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pt2_....
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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* `MRPT_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`correlation_energy_ratio_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L40>`_
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The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
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Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
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`do_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L178>`_
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If true, compute the PT2
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`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L1>`_
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Fill the H_apply buffer with determiants for the selection
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`i_h_psi_pert_new_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_new.irp.f#L1>`_
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Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
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.br
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Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
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is connected. The |J> are searched in short pre-computed lists.
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`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/exc_max.irp.f#L1>`_
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Undocumented
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perturb_buffer_by_mono_decontracted
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Applly pertubration ``decontracted`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_dipole_moment_z
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_dummy
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Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet_2x2
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag
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Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet_sc2
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_epstein_nesbet_sc2_projected
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_h_core
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_moller_plesset
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_moller_plesset_general
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Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_by_mono_qdpt
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Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_decontracted
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Applly pertubration ``decontracted`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_dipole_moment_z
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_dummy
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Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet_2x2
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet_2x2_no_ci_diag
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Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet_sc2
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet_sc2_no_projected
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_epstein_nesbet_sc2_projected
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_h_core
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_moller_plesset
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_moller_plesset_general
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Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
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routine.
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perturb_buffer_qdpt
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Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
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routine.
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`pt2_absolute_error <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L144>`_
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Stop stochastic PT2 when the statistical error is smaller than PT2_absolute_error
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`pt2_decontracted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L125>`_
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Undocumented
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`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
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compute the perturbatibe contribution to the dipole moment of one determinant
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.br
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for the various n_st states, at various level of theory.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
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.br
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e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
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.br
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H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
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.br
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To get the contribution of the first order :
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.br
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<Z_1> = sum(over i) e_2_pert(i)
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.br
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To get the contribution of the diagonal elements of the second order :
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.br
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[ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
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.br
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`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L673>`_
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Dummy perturbation to add all connected determinants.
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`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L3>`_
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compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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.br
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for the various N_st states.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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.br
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e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
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.br
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`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L167>`_
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compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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.br
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for the various N_st states.
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.br
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e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
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.br
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c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
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.br
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`pt2_epstein_nesbet_2x2_no_ci_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L247>`_
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compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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.br
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for the various N_st states.
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.br
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e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
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.br
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c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
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.br
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`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L617>`_
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compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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.br
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for the various N_st states, but with the CISD_SC2 energies and coefficients
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.br
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c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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.br
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e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
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.br
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`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L538>`_
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compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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.br
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for the various N_st states,
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.br
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but with the correction in the denominator
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.br
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comming from the interaction of that determinant with all the others determinants
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.br
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that can be repeated by repeating all the double excitations
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.br
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: you repeat all the correlation energy already taken into account in electronic_energy(1)
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.br
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that could be repeated to this determinant.
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.br
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In addition, for the perturbative energetic contribution you have the standard second order
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.br
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e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
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.br
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and also the purely projected contribution
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.br
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H_pert_diag = <HF|H|det_pert> c_pert
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`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L443>`_
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compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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.br
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for the various N_st states,
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.br
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but with the correction in the denominator
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.br
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comming from the interaction of that determinant with all the others determinants
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.br
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that can be repeated by repeating all the double excitations
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.br
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: you repeat all the correlation energy already taken into account in electronic_energy(1)
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.br
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that could be repeated to this determinant.
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.br
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In addition, for the perturbative energetic contribution you have the standard second order
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.br
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e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
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.br
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and also the purely projected contribution
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.br
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H_pert_diag = <HF|H|det_pert> c_pert
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`pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_single.irp.f#L1>`_
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compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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.br
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for the various N_st states.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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.br
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e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
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.br
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`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L75>`_
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The selection process stops when the largest PT2 (for all the state) is lower
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than pt2_max in absolute value
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`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L311>`_
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compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
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.br
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for the various n_st states.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
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.br
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e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
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.br
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`pt2_moller_plesset_general <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L376>`_
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compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
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.br
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for the various n_st states.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
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.br
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e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
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.br
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`pt2_qdpt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L60>`_
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compute the QDPT first order coefficient and second order energetic contribution
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.br
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for the various N_st states.
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.br
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c_pert(i) = <psi(i)|H|det_pert>/( <psi(i)|H|psi(i)> - <det_pert|H|det_pert> )
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.br
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`pt2_relative_error <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_
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Stop stochastic PT2 when the relative error is smaller than PT2_relative_error
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`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L77>`_
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Remove determinants with small contributions. N_states is assumed to be
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provided.
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`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L1>`_
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Undocumented
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`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L64>`_
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Threshold to select determinants. Set by selection routines.
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`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L66>`_
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Threshold to select determinants. Set by selection routines.
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`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L65>`_
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Threshold to select determinants. Set by selection routines.
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`threshold_generators_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L110>`_
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Thresholds on generators (fraction of the norm) for final PT2 calculation
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`threshold_selectors_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L212>`_
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Thresholds on selectors (fraction of the norm) for final PT2 calculation
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`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/var_pt2_ratio_provider.irp.f#L1>`_
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The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio
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