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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
982 lines
23 KiB
ReStructuredText
982 lines
23 KiB
ReStructuredText
.. _module_perturbation:
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.. program:: perturbation
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.. default-role:: option
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============
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perturbation
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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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.. code-block:: fortran
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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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Perturbative 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 | |H| | `i`>
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`N_st`
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Number of states
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EZFIO parameters
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----------------
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.. option:: do_pt2
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If `True`, compute the |PT2| contribution
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Default: True
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.. option:: pt2_max
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The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
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Default: 0.0001
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.. option:: variance_max
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The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
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Default: 0.0
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.. option:: pt2_relative_error
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Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
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Default: 0.002
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.. option:: correlation_energy_ratio_max
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The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
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Default: 1.00
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.. option:: h0_type
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Type of denominator in PT2. [EN | SOP | HF]
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Default: EN
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Providers
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---------
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.. c:var:: max_exc_pert
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File : :file:`perturbation/exc_max.irp.f`
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.. code:: fortran
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integer :: max_exc_pert
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.. c:var:: selection_criterion
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File : :file:`perturbation/selection.irp.f`
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.. code:: fortran
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double precision :: selection_criterion
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double precision :: selection_criterion_min
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double precision :: selection_criterion_factor
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Threshold to select determinants. Set by selection routines.
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.. c:var:: selection_criterion_factor
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File : :file:`perturbation/selection.irp.f`
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.. code:: fortran
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double precision :: selection_criterion
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double precision :: selection_criterion_min
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double precision :: selection_criterion_factor
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Threshold to select determinants. Set by selection routines.
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.. c:var:: selection_criterion_min
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File : :file:`perturbation/selection.irp.f`
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.. code:: fortran
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double precision :: selection_criterion
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double precision :: selection_criterion_min
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double precision :: selection_criterion_factor
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Threshold to select determinants. Set by selection routines.
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.. c:var:: var_pt2_ratio
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File : :file:`perturbation/var_pt2_ratio_provider.irp.f`
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.. code:: fortran
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double precision :: var_pt2_ratio
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`correlation_energy_ratio_max`
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Subroutines / functions
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-----------------------
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.. c:function:: fill_h_apply_buffer_selection:
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File : :file:`perturbation/selection.irp.f`
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.. code:: fortran
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subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, N_st,Nint,iproc,select_max_out)
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Fill the H_apply buffer with determiants for the selection
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`selection_criterion`
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* :c:data:`h_apply_buffer_allocated`
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* :c:data:`n_det`
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* :c:data:`n_int`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`omp_set_lock`
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* :c:func:`omp_unset_lock`
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* :c:func:`resize_h_apply_buffer`
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.. c:function:: perturb_buffer_by_mono_dummy:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_dummy`
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_epstein_nesbet`
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_epstein_nesbet_2x2`
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply 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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
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.. c:function:: perturb_buffer_by_mono_moller_plesset:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_moller_plesset`
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.. c:function:: perturb_buffer_by_mono_qdpt:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`psi_selectors`
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* :c:data:`n_det`
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`pt2_qdpt`
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.. c:function:: perturb_buffer_dummy:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_selectors`
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* :c:data:`psi_det_generators`
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* :c:data:`mo_num`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_microlist`
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* :c:func:`create_minilist`
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* :c:func:`create_minilist_find_previous`
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* :c:func:`getmobiles`
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* :c:func:`pt2_dummy`
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.. c:function:: perturb_buffer_epstein_nesbet:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_selectors`
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* :c:data:`n_det_generators`
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* :c:data:`psi_selectors`
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* :c:data:`psi_det_generators`
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* :c:data:`mo_num`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_microlist`
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* :c:func:`create_minilist`
|
|
* :c:func:`create_minilist_find_previous`
|
|
* :c:func:`getmobiles`
|
|
* :c:func:`pt2_epstein_nesbet`
|
|
|
|
|
|
.. c:function:: perturb_buffer_epstein_nesbet_2x2:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
|
routine.
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|
Needs:
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|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`mo_num`
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|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_microlist`
|
|
* :c:func:`create_minilist`
|
|
* :c:func:`create_minilist_find_previous`
|
|
* :c:func:`getmobiles`
|
|
* :c:func:`pt2_epstein_nesbet_2x2`
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|
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply 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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Needs:
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|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
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|
* :c:data:`n_det_generators`
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|
* :c:data:`psi_selectors`
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|
* :c:data:`psi_det_generators`
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|
* :c:data:`mo_num`
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|
|
|
Calls:
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|
|
|
.. hlist::
|
|
:columns: 3
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|
|
|
* :c:func:`create_microlist`
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|
* :c:func:`create_minilist`
|
|
* :c:func:`create_minilist_find_previous`
|
|
* :c:func:`getmobiles`
|
|
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
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.. c:function:: perturb_buffer_moller_plesset:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
|
routine.
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Needs:
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|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
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|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_det_generators`
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|
* :c:data:`mo_num`
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|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
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|
|
|
* :c:func:`create_microlist`
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|
* :c:func:`create_minilist`
|
|
* :c:func:`create_minilist_find_previous`
|
|
* :c:func:`getmobiles`
|
|
* :c:func:`pt2_moller_plesset`
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|
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.. c:function:: perturb_buffer_qdpt:
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File : :file:`perturbation/perturbation.irp.f_shell_13`
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.. code:: fortran
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subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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|
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
|
routine.
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|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`mo_num`
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|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
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|
|
|
* :c:func:`create_microlist`
|
|
* :c:func:`create_minilist`
|
|
* :c:func:`create_minilist_find_previous`
|
|
* :c:func:`getmobiles`
|
|
* :c:func:`pt2_qdpt`
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|
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.. c:function:: pt2_dummy:
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File : :file:`perturbation/pt2_equations.irp.f_template_305`
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.. code:: fortran
|
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|
|
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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Dummy perturbation to add all connected determinants.
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|
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|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`selection_criterion`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`mo_num`
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|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_dummy`
|
|
* :c:func:`perturb_buffer_dummy`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i_h_psi_minilist`
|
|
|
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|
|
.. c:function:: pt2_epstein_nesbet:
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|
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|
|
File : :file:`perturbation/pt2_equations.irp.f_template_305`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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|
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|
|
Compute the standard Epstein-Nesbet perturbative first order coefficient and
|
|
second order energetic contribution for the various N_st states.
|
|
|
|
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$.
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|
|
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$.
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|
|
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|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`selection_criterion`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`mo_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
|
* :c:func:`perturb_buffer_epstein_nesbet`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i_h_psi_minilist`
|
|
|
|
|
|
.. c:function:: pt2_epstein_nesbet_2x2:
|
|
|
|
|
|
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
|
|
|
|
|
Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
|
for the various N_st states.
|
|
|
|
`e_2_pert(i)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$.
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|
|
`c_pert(i)` = `e_2_pert(i)` $\times \frac{1}{ \langle i|H|\alpha \rangle}$.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`mo_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
|
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i_h_psi`
|
|
|
|
|
|
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag:
|
|
|
|
|
|
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
|
|
|
|
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
|
|
|
for the various N_st states.
|
|
|
|
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 )
|
|
|
|
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`mo_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
|
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i_h_psi`
|
|
|
|
|
|
.. c:function:: pt2_moller_plesset:
|
|
|
|
|
|
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
|
|
|
|
|
Computes the standard Moller-Plesset perturbative first order coefficient and second
|
|
order energetic contribution for the various N_st states.
|
|
|
|
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$.
|
|
|
|
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ref_bitmask`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`fock_matrix_mo`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
|
* :c:func:`perturb_buffer_moller_plesset`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`decode_exc`
|
|
* :c:func:`get_excitation`
|
|
* :c:func:`i_h_psi_minilist`
|
|
|
|
|
|
.. c:function:: pt2_qdpt:
|
|
|
|
|
|
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
|
|
|
|
|
Computes the QDPT first order coefficient and second order energetic contribution
|
|
for the various N_st states.
|
|
|
|
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}$.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`selection_criterion`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_size`
|
|
* :c:data:`mo_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`perturb_buffer_by_mono_qdpt`
|
|
* :c:func:`perturb_buffer_qdpt`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_excitation_degree`
|
|
* :c:func:`i_h_j`
|
|
* :c:func:`i_h_psi_minilist`
|
|
|
|
|
|
.. c:function:: remove_small_contributions:
|
|
|
|
|
|
File : :file:`perturbation/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine remove_small_contributions
|
|
|
|
|
|
Remove determinants with small contributions. N_states is assumed to be
|
|
provided.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`selection_criterion`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_int`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`diagonalize_ci`
|
|
* :c:func:`i_h_psi`
|
|
* :c:func:`write_int`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy`
|
|
|