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QuantumPackage/docs/source/modules/perturbation.rst
Anthony Scemama 24d9745056 Initial commit
2019-01-25 11:39:31 +01:00

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.. _module_perturbation:
.. program:: perturbation
.. default-role:: option
============
perturbation
============
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
The arguments of the `pt2_` are always:
.. code-block:: fortran
subroutine pt2_...( &
psi_ref, &
psi_ref_coefs, &
E_refs, &
det_pert, &
c_pert, &
e_2_pert, &
H_pert_diag, &
Nint, &
Ndet, &
N_st )
integer , intent(in) :: Nint,Ndet,N_st
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
double precision , intent(in) :: E_refs(N_st)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
`psi_ref`
bitstring of the determinants present in the various `N_st` states
`psi_ref_coefs`
coefficients of the determinants on the various `N_st` states
`E_refs`
Energy of the various `N_st` states
`det_pert`
Perturber determinant
`c_pert`
Perturbative coefficients for the various states
`e_2_pert`
Perturbative energetic contribution for the various states
`H_pert_diag`
Diagonal |H| matrix element of the perturber
`Nint`
Should be equal to `N_int`
`Ndet`
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
`N_st`
Number of states
EZFIO parameters
----------------
.. option:: do_pt2
If `True`, compute the |PT2| contribution
Default: True
.. option:: pt2_max
The selection process stops when the largest |PT2| (for all the state) is lower
than `pt2_max` in absolute value
Default: 0.0001
.. option:: pt2_relative_error
Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
Default: 0.002
.. option:: correlation_energy_ratio_max
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}}`.
Default: 1.00
Providers
---------
.. c:function:: fill_h_apply_buffer_selection:
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
N_st,Nint,iproc,select_max_out)
Fill the H_apply buffer with determiants for the selection
Needs:
.. hlist::
:columns: 3
* :c:data:`selection_criterion`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_set_lock`
* :c:func:`omp_unset_lock`
* :c:func:`resize_h_apply_buffer`
.. c:var:: h0_type
File : :file:`perturbation/h0_type.irp.f`
.. code:: fortran
character*32 :: h0_type
Type of zeroth-order Hamiltonian
Needs:
.. hlist::
:columns: 3
* :c:data:`s2_eig`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_e0_denominator`
.. c:var:: max_exc_pert
File : :file:`perturbation/exc_max.irp.f`
.. code:: fortran
integer :: max_exc_pert
.. c:var:: selection_criterion
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_factor
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_min
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: var_pt2_ratio
File : :file:`perturbation/var_pt2_ratio_provider.irp.f`
.. code:: fortran
double precision :: var_pt2_ratio
The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
Needs:
.. hlist::
:columns: 3
* :c:data:`correlation_energy_ratio_max`
Subroutines / functions
-----------------------
.. c:function:: perturb_buffer_by_mono_dummy:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_dummy`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet_2x2`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
.. c:function:: perturb_buffer_by_mono_h_core:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_h_core`
.. c:function:: perturb_buffer_by_mono_moller_plesset:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_moller_plesset`
.. c:function:: perturb_buffer_by_mono_moller_plesset_general:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_moller_plesset_general`
.. c:function:: perturb_buffer_by_mono_qdpt:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_qdpt`
.. c:function:: perturb_buffer_dummy:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
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`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_dummy`
.. c:function:: perturb_buffer_epstein_nesbet:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
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`
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`
.. c:function:: perturb_buffer_epstein_nesbet_2x2:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
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`
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`
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
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`
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_no_ci_diag`
.. c:function:: perturb_buffer_h_core:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
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`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_h_core`
.. c:function:: perturb_buffer_moller_plesset:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
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`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_moller_plesset`
.. c:function:: perturb_buffer_moller_plesset_general:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
routine.
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`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_moller_plesset_general`
.. c:function:: perturb_buffer_qdpt:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
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)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
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`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_qdpt`
.. c:function:: pt2_dummy:
File : :file:`perturbation/pt2_equations.irp.f_template_360`
.. code:: fortran
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)
Dummy perturbation to add all connected determinants.
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_dummy`
* :c:func:`perturb_buffer_dummy`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_h_psi_minilist`
.. c:function:: pt2_epstein_nesbet:
File : :file:`perturbation/pt2_equations.irp.f_template_360`
.. 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)
Compute the standard Epstein-Nesbet perturbative first order coefficient and
second order energetic contribution for the various N_st states.
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$.
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$.
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_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_360`
.. 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)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$.
`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_360`
.. 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_h_core:
File : :file:`perturbation/pert_single.irp.f`
.. code:: fortran
subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
for the various N_st states.
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`ref_bitmask_energy`
* :c:data:`ref_bitmask`
* :c:data:`mo_one_e_integrals`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_h_core`
* :c:func:`perturb_buffer_h_core`
Calls:
.. hlist::
:columns: 3
* :c:func:`decode_exc`
* :c:func:`get_excitation`
.. c:function:: pt2_moller_plesset:
File : :file:`perturbation/pt2_equations.irp.f_template_360`
.. 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_moller_plesset_general:
File : :file:`perturbation/pt2_equations.irp.f_template_360`
.. code:: fortran
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)
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:`mo_energy_expval`
* :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_moller_plesset_general`
* :c:func:`perturb_buffer_moller_plesset_general`
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_360`
.. 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`
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_electronic_energy`
* :c:data:`ci_energy`
* :c:data:`n_det`
* :c:data:`psi_coef`
* :c:data:`psi_det`
* :c:data:`psi_energy`
.. c:function:: repeat_all_e_corr:
File : :file:`perturbation/pert_sc2.irp.f`
.. code:: fortran
double precision function repeat_all_e_corr(key_in)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`ref_bitmask`
* :c:data:`psi_selectors`
* :c:data:`coef_hf_selector`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`get_excitation_degree`
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