quantum_package/docs/source/users_guide/interfaces.rst

Interfaces
==========

.. TODO

A few interfaces to external codes are available.

\* -> |qp|
----------

`GAMESS`_ / Gaussian 
  Using the resultsFile Python library, the geometr and molecular orbitals can be read.
  This is useful to make calculations with CAS-SCF orbitals

|qp| -> \* 
----------

`Molden`_
  3D plots of Molecular Orbitals

FCIDUMP 
  Interface with the FCI-QMC program `NECI`_, or the semi-stochastic Heat-Bath CI
  program `Dice`_.

`QMCPack`_ / `CHAMP <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ / `QMC=Chem`_
  Trial wave functions can be used for Quantum Monte Carlo, with or without pseudo-potentials.
  These interfaces are provided as `external plugins`_.
Start writing documentation for ReadTheDocs. 2018-10-19 01:06:18 +02:00			`Interfaces`
			`==========`

Nocurl (#75) * Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF 2018-11-20 11:33:07 +01:00			`.. TODO`

			`A few interfaces to external codes are available.`

			`\* -> \|qp\|`
			`----------`

			`GAMESS`_ / Gaussian
			`Using the resultsFile Python library, the geometr and molecular orbitals can be read.`
			`This is useful to make calculations with CAS-SCF orbitals`

			`\|qp\| -> \*`
			`----------`

Start writing documentation for ReadTheDocs. 2018-10-19 01:06:18 +02:00			`Molden`_
			`3D plots of Molecular Orbitals`

			`FCIDUMP`
			Interface with the FCI-QMC program `NECI`_, or the semi-stochastic Heat-Bath CI
			program `Dice`_.

Updated doc 2018-11-23 10:19:36 +01:00			`QMCPack`_ / `CHAMP <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ / `QMC=Chem`_
Start writing documentation for ReadTheDocs. 2018-10-19 01:06:18 +02:00			`Trial wave functions can be used for Quantum Monte Carlo, with or without pseudo-potentials.`
Nocurl (#75) * Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF 2018-11-20 11:33:07 +01:00			These interfaces are provided as `external plugins`_.