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Manu 04206f8d31 mend
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..
ASSUMPTIONS.rst add ASSUMPTION.rst 2014-05-22 11:24:36 +02:00
CIS_D_lapack.irp.f parameters.irp.f 2014-07-09 22:44:42 +02:00
cis_dressed.ezfio_config parameters.irp.f 2014-07-09 22:44:42 +02:00
CIS_DT_lapack.irp.f Wall_0 2014-07-16 14:03:05 +02:00
CIS_full.irp.f Molden interface 2015-01-07 16:52:58 +01:00
CIS_providers.irp.f mend 2015-01-09 17:11:31 +01:00
density_matrix_suroutine.irp.f CIS(DT) works 2014-05-19 18:35:56 +02:00
EN2.irp.f CIS_DT cleaned, add Full_ci/parameters.irp.f 2014-07-12 12:20:53 +02:00
Makefile added NEEDED_MODULES Makefile for the CIS_dressed 2014-05-22 11:23:45 +02:00
MP2.irp.f CIS_DT cleaned, add Full_ci/parameters.irp.f 2014-07-12 12:20:53 +02:00
natural_particl_orbitals.irp.f CIS_DT cleaned, add Full_ci/parameters.irp.f 2014-07-12 12:20:53 +02:00
NEEDED_MODULES added NEEDED_MODULES Makefile for the CIS_dressed 2014-05-22 11:23:45 +02:00
options.irp.f Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
README.rst Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
repeat_all_doubles.irp.f CIS_DT cleaned, add Full_ci/parameters.irp.f 2014-07-12 12:20:53 +02:00

README.rst 

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>`_
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_

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

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

`cis_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_DT_lapack.irp.f#L1>`_
  Undocumented

`cis_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_D_lapack.irp.f#L1>`_
  Undocumented

`cis_full <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L1>`_
  Undocumented

`save_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L7>`_
  Undocumented

`coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_
  the first states of the CIS matrix

`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L340>`_
  Array of the energy of the CIS determinants ordered in the CIS matrix

`eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_
  the first states of the CIS matrix

`eigenvalues_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L141>`_
  The first states of the CIS matrix dressed by the doubles

`eigenvalues_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L198>`_
  The first states of the CIS matrix dressed by the doubles and the disconnected triples

`eigenvectors_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L143>`_
  The first states of the CIS matrix dressed by the doubles

`eigenvectors_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L200>`_
  The first states of the CIS matrix dressed by the doubles and the disconnected triples

`h_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L8>`_
  key of the CIS-matrix

`overlap_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L144>`_
  The first states of the CIS matrix dressed by the doubles

`overlap_ddt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L201>`_
  The first states of the CIS matrix dressed by the doubles and the disconnected triples

`psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L3>`_
  key of the CIS-matrix

`psi_cis_adress <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L7>`_
  key of the CIS-matrix

`psi_cis_holes <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L4>`_
  key of the CIS-matrix

`psi_cis_particl <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L5>`_
  key of the CIS-matrix

`psi_cis_spin <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L6>`_
  key of the CIS-matrix

`s_2_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L142>`_
  The first states of the CIS matrix dressed by the doubles

`s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_
  The first states of the CIS matrix dressed by the doubles and the disconnected triples

`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L2>`_
  Calculation of the EN2 correlation energy (EN2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)

`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L4>`_
  Calculation of the EN2 correlation energy (EN2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)

`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L5>`_
  Calculation of the EN2 correlation energy (EN2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)

`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L3>`_
  Calculation of the EN2 correlation energy (EN2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)

`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L157>`_
  Array of the energy of the CIS determinants sorted by energy and
  Index in the CIS matrix

`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L158>`_
  Array of the energy of the CIS determinants sorted by energy and
  Index in the CIS matrix

`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L406>`_
  Undocumented

`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L782>`_
  Generating all the Triples and, in the loops, the connected Singles

`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L358>`_
  Calculation of the dressing by the disconnected Triples, via the impossible

`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L359>`_
  Calculation of the dressing by the disconnected Triples, via the impossible

`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L188>`_
  The first states of the dressed CIS matrix

`h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_
  Calculation of the MP2 correlation energy (MP2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp, h_imp, hp_imp)

`hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_
  Calculation of the MP2 correlation energy (MP2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp, h_imp, hp_imp)

`mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_
  Calculation of the MP2 correlation energy (MP2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp, h_imp, hp_imp)

`p_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L2>`_
  Calculation of the MP2 correlation energy (MP2_corr_energy)
  and calculation of the contribution of the disconnected Triples on the
  Singles, via the impossible (p_imp, h_imp, hp_imp)

`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
  Definition of the size of the CIS vector

`get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_
  Alpha and beta one-body density matrix
  .br
  dets_in   ::  bitsrings corresponding to the determinants in the wave function
  .br
  u_in      ::  coefficients of the wave function
  .br
  sze       ::  number of determinants in the wave function
  .br
  dim_in    ::  physical dimension of the array u_in and dets_in
  .br
  Nint      ::  should be equal to N_int
  .br
  dm_alpha  ::  alpha one body density matrix
  .br
  dm_beta   ::  beta  one body density matrix

`cis_states_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L2>`_
  properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
  .br
  You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
  .br
  particl(i,j)(state = k) ==   dm(i,j)(Hartree Fock)  - dm(i,j)(state = k)
  .br
  you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
  .br
  that is specific to the excitation in the CIS state
  .br
  particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
  .br
  CIS_states_properties(i,1:6) = the same but for the hole state i

`get_properties_from_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L71>`_
  Undocumented

`particle_natural_orb_cis_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L1>`_
  properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
  .br
  You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
  .br
  particl(i,j)(state = k) ==   dm(i,j)(Hartree Fock)  - dm(i,j)(state = k)
  .br
  you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
  .br
  that is specific to the excitation in the CIS state
  .br
  particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
  .br
  particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
  .br
  CIS_states_properties(i,1:6) = the same but for the hole state i

`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L129>`_
  Undocumented

`repeat_all_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L1>`_
  Undocumented