2014-05-19 18:35:56 +02:00
|
|
|
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.
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`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
|
|
|
|
|
2014-05-24 03:29:35 +02:00
|
|
|
`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
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L340>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
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
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`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>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Array of the energy of the CIS determinants sorted by energy and
|
|
|
|
Index in the CIS matrix
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L158>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Array of the energy of the CIS determinants sorted by energy and
|
|
|
|
Index in the CIS matrix
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L406>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Undocumented
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L782>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Generating all the Triples and, in the loops, the connected Singles
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L358>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Calculation of the dressing by the disconnected Triples, via the impossible
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L359>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
Calculation of the dressing by the disconnected Triples, via the impossible
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L188>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
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)
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
|
2014-05-24 03:29:35 +02:00
|
|
|
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
|
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L129>`_
|
|
|
|
Undocumented
|
2014-05-24 03:29:35 +02:00
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
`repeat_all_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L1>`_
|
|
|
|
Undocumented
|
2014-05-24 03:29:35 +02:00
|
|
|
|
2014-05-19 18:35:56 +02:00
|
|
|
|
|
|
|
|