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https://github.com/LCPQ/quantum_package
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618 lines
16 KiB
ReStructuredText
618 lines
16 KiB
ReStructuredText
.. _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
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than `pt2_max` in absolute value
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Default: 0.0001
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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).
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Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
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Default: 1.00
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Providers
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---------
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.. c:var:: fill_h_apply_buffer_selection
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.. code:: text
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subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
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N_st,Nint,iproc,select_max_out)
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File: :file:`selection.irp.f`
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Fill the H_apply buffer with determiants for the selection
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.. c:var:: h0_type
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.. code:: text
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character*32 :: h0_type
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File: :file:`h0_type.irp.f`
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Type of zeroth-order Hamiltonian
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.. c:var:: max_exc_pert
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.. code:: text
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integer :: max_exc_pert
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File: :file:`exc_max.irp.f`
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.. c:var:: selection_criterion
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.. code:: text
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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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File: :file:`selection.irp.f`
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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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.. code:: text
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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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File: :file:`selection.irp.f`
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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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.. code:: text
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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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File: :file:`selection.irp.f`
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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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.. code:: text
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double precision :: var_pt2_ratio
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File: :file:`var_pt2_ratio_provider.irp.f`
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The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio
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Subroutines / functions
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-----------------------
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.. c:function:: perturb_buffer_by_mono_dummy
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_h_core
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.. code:: text
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subroutine perturb_buffer_by_mono_h_core(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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_moller_plesset
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_moller_plesset_general
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.. code:: text
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subroutine perturb_buffer_by_mono_moller_plesset_general(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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_by_mono_qdpt
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_dummy
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_epstein_nesbet
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_epstein_nesbet_2x2
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_h_core
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.. code:: text
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subroutine perturb_buffer_h_core(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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_moller_plesset
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_moller_plesset_general
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.. code:: text
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subroutine perturb_buffer_moller_plesset_general(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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: perturb_buffer_qdpt
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.. code:: text
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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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File: :file:`perturbation.irp.f_shell_13`
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Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
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.. c:function:: pt2_dummy
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.. code:: text
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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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File: :file:`pt2_equations.irp.f_template_360`
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Dummy perturbation to add all connected determinants.
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.. c:function:: pt2_epstein_nesbet
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.. code:: text
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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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File: :file:`pt2_equations.irp.f_template_360`
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Compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution for the various N_st states.
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`c_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }` .
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`e_2_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }` .
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.. c:function:: pt2_epstein_nesbet_2x2
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.. code:: text
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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)
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File: :file:`pt2_equations.irp.f_template_360`
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Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution for the various N_st states.
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`e_2_pert(i)` = :math:`\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)` :math:`\times \frac{1}{ \langle i|H|\alpha \rangle}` .
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.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag
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.. code:: text
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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)
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File: :file:`pt2_equations.irp.f_template_360`
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compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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for the various N_st states.
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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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c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
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.. c:function:: pt2_h_core
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.. code:: text
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subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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File: :file:`pert_single.irp.f`
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compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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for the various N_st states.
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c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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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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.. c:function:: pt2_moller_plesset
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.. code:: text
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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)
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File: :file:`pt2_equations.irp.f_template_360`
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Computes the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution for the various N_st states.
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`c_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}` .
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`e_2_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}` .
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.. c:function:: pt2_moller_plesset_general
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.. code:: text
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subroutine pt2_moller_plesset_general (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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File: :file:`pt2_equations.irp.f_template_360`
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Computes the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution for the various N_st states.
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`c_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}` .
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`e_2_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}` .
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.. c:function:: pt2_qdpt
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.. code:: text
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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)
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File: :file:`pt2_equations.irp.f_template_360`
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Computes the QDPT first order coefficient and second order energetic contribution for the various N_st states.
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`c_pert(i)` = :math:`\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}` .
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.. c:function:: remove_small_contributions
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.. code:: text
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subroutine remove_small_contributions
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File: :file:`selection.irp.f`
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Remove determinants with small contributions. N_states is assumed to be provided.
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.. c:function:: repeat_all_e_corr
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.. code:: text
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double precision function repeat_all_e_corr(key_in)
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File: :file:`pert_sc2.irp.f`
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