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quantum_package/src/Perturbation
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Anthony Scemama c91e1749f2 Accelerated selection
2014-06-02 21:43:55 +02:00
..
ASSUMPTIONS.rst Perturbation OK. Need to add tests 2014-05-18 22:46:38 +02:00
epstein_nesbet.irp.f CISD_SC2_selected works better, new pertrubation sc2, better selection 2014-06-01 22:03:26 +02:00
Makefile Perturbation OK. Need to add tests 2014-05-18 22:46:38 +02:00
Moller_plesset.irp.f Corrected bugs 2014-05-28 23:12:00 +02:00
NEEDED_MODULES CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00
perturbation_template.f Even better selection 2014-06-02 16:42:33 +02:00
perturbation.irp.f Accelerated Davidson 2014-05-17 14:20:55 +02:00
README.rst CISD_SC2_selected works better, new pertrubation sc2, better selection 2014-06-01 22:03:26 +02:00
selection.irp.f Accelerated selection 2014-06-02 21:43:55 +02:00

README.rst 

===================
Perturbation Module
===================


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:

  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
  Pertrubative 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|Hi>

N_st
  Number of states





Assumptions
===========

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

* This is not allowed:

  subroutine &
    pt2_....




Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
  compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
  .br
  for the various n_st states.
  .br
  c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
  .br
  e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
  .br

`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
  compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
  .br
  for the various N_st states.
  .br
  c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
  .br
  e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
  .br

`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_
  compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
  .br
  for the various N_st states.
  .br
  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  )
  .br
  c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
  .br

`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
  Fill the H_apply buffer with determiants for the selection

`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_
  Remove determinants with small contributions. N_states is assumed to be
  provided.

`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
  Threshold to select determinants. Set by selection routines.

`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_
  Threshold to select determinants. Set by selection routines.

`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
  Threshold to select determinants. Set by selection routines.



Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_