| Author: | Fernando Posada Correa, MHPC, UNAL, Temple University, 2015-2021 |
|---|
NAPMO is a numerical implementation of APMO - NEO - OMNE method.
This program implements the any-particle grid-based Hartree-Fock OMNE approach.
- Edwin Fernando Posada
- [email protected]
- Version 2.0
Prerequisites:
- Robust C++ compiler with C++11 support
- Recent Libint library (v 2.6.0)
- GSL library
- Scipy
- Python 3.x
- pylibxc (v 4.3.4) provided by Libxc
Compilation:
To compile and install the code use (it will install the package in $USER/.local):
make $(FLAVOR)
$(FLAVOR) could be one of SERIAL or OMP. Default is OMP
To check the code run:
nosetests --with-coverage --with-doctest --cover-package=napmo
Notes:
This version contains:
- GTO-based RHF/UHF and
- GTO-based APMO-RHF/APMO-UHF
- Grid-based RHF/UHF
- Grid-based APMO-RHF/APMO-UHF
- GTO-based RKS/UKS (LDA)
Any suggestion and help is more than welcome and appreciated.
The code documentation can be found at http://efposadac.github.io/nAPMO/