quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00

History

Anthony Scemama 66e7409980 QP_ROOT substitution in configure		2015-07-01 19:29:08 +02:00
..
.gitignore	QP_ROOT substitution in configure	2015-07-01 19:29:08 +02:00
NEEDED_CHILDREN_MODULES	Minor changes	2015-06-30 10:46:50 +02:00
pot_ao_pseudo_ints.irp.f	Merge branch 'master' of github.com:scemama/quantum_package	2015-06-22 09:43:48 +02:00
pseudo.irp.f	Merge branch 'master' of github.com:scemama/quantum_package	2015-06-22 09:43:48 +02:00
README.rst	Minor changes	2015-06-30 10:46:50 +02:00
save_for_qmcchem.irp.f	Move into plugins	2015-06-17 18:23:56 +02:00
tree_dependency.png	Move into plugins	2015-06-17 18:23:56 +02:00

README.rst

==============
QmcChem Module
==============

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

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L2>`_
  Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
  .br
  <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
  title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />


`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
  Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
  .br
  <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
  title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />


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


`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L105>`_
  Undocumented


`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
  Write the pseudo_potential into the EZFIO file

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

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

.. image:: tree_dependency.png

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