mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-07 22:53:57 +01:00
83 lines
2.7 KiB
ReStructuredText
83 lines
2.7 KiB
ReStructuredText
=================
|
|
DensityFit Module
|
|
=================
|
|
|
|
In this module, the basis of all the products of atomic orbitals is built.
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
|
|
Exponents and coefficients of the auxiliary basis
|
|
|
|
|
|
`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
|
|
Exponents of the auxiliary basis
|
|
|
|
|
|
`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
|
|
Exponents and coefficients of the auxiliary basis
|
|
|
|
|
|
`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
|
|
Exponents of the auxiliary basis
|
|
|
|
|
|
`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
|
|
\int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
|
|
|
|
|
`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
|
|
aux_basis_idx(k) -> i,j
|
|
|
|
|
|
`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
|
|
Exponents of the auxiliary basis
|
|
|
|
|
|
`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
|
|
Number of auxiliary basis functions
|
|
|
|
|
|
`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
|
|
Number of auxiliary basis functions
|
|
|
|
|
|
`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
|
|
Number of auxiliary basis functions
|
|
|
|
|
|
`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
|
|
Auxiliary basis set
|
|
|
|
|
|
`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
|
|
Exponents of the auxiliary basis
|
|
|
|
|
|
`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
|
|
Exponents of the auxiliary basis
|
|
|
|
|
|
`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
|
|
= ao_prim_num_max
|
|
|
|
|
|
`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
|
|
Undocumented
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
|
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
|
|