PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 22:53:52 +01:00
Code Releases Activity
60255980e9
QuantumPackage/src/dft_keywords
History
Anthony Scemama 24d9745056 Initial commit
2019-01-25 11:39:31 +01:00
..
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
keywords.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

============
dft_keywords
============

This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:

* :option:`dft_keywords exchange_functional`
* :option:`dft_keywords correlation_functional`
* :option:`dft_keywords HF_exchange`  : only relevent for the :c:func:`rs_ks_scf` program

The keyword for the **range separation parameter**  :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.

The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.