mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
191 lines
7.7 KiB
ReStructuredText
191 lines
7.7 KiB
ReStructuredText
=====================
|
|
Selectors_full Module
|
|
=====================
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
|
degree of excitation respect to Hartree Fock for the wave function
|
|
.br
|
|
for the all the selectors determinants
|
|
.br
|
|
double_index_selectors = list of the index of the double excitations
|
|
.br
|
|
n_double_selectors = number of double excitations in the selectors determinants
|
|
|
|
|
|
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
|
degree of excitation respect to Hartree Fock for the wave function
|
|
.br
|
|
for the all the selectors determinants
|
|
.br
|
|
double_index_selectors = list of the index of the double excitations
|
|
.br
|
|
n_double_selectors = number of double excitations in the selectors determinants
|
|
|
|
|
|
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
|
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
.br
|
|
for the all the double excitations in the selectors determinants
|
|
.br
|
|
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
.br
|
|
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
.br
|
|
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
|
|
|
|
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
|
|
For Single reference wave functions, the number of selectors is 1 : the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
|
degree of excitation respect to Hartree Fock for the wave function
|
|
.br
|
|
for the all the selectors determinants
|
|
.br
|
|
double_index_selectors = list of the index of the double excitations
|
|
.br
|
|
n_double_selectors = number of double excitations in the selectors determinants
|
|
|
|
|
|
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
|
|
Determinants on which we apply <i|H|psi> for perturbation.
|
|
|
|
|
|
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
|
|
Determinants on which we apply <i|H|psi> for perturbation.
|
|
|
|
|
|
`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
|
|
Transposed psi_selectors
|
|
|
|
|
|
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
|
|
Diagonal elements of the H matrix for each selectors
|
|
|
|
|
|
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
|
|
Undocumented
|
|
|
|
|
|
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
|
|
Get the wave function from the qp_run scheduler
|
|
|
|
|
|
`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
|
|
Put the wave function on the qp_run scheduler
|
|
|