nAPMO’s documentation.

Numerical Any particle Molecular Orbital (NAPMO)

Author

Fernando Posada Correa, MHPC, UNAL, Temple U, 2015

NAPMO is a numerical implementation of APMO - NEO - OMNE method.

This program implements the basis-set free Hartree-Fock OMNE approach.

• Edwin Fernando Posada

• fernando.posada@temple.edu

• Version 1.1

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, OMP or CUDA. 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)

• GTO-based RKS-APMO (LDA/EPC17-2)

Any suggestion and help is more than welcome and appreciated.

The code documentation can be found at http://efposadac.github.io/nAPMO/

fernando.posada@temple.edu

Contents:

• API
  • System
  • Grids
  • Functional
  • Gaussian Type Orbitals (GTO)
  • Self-Consistent Field (SCF)
  • Solver
  • WaveFunction
  • Data
  • Utilitites

Indices and tables

• Index

• Module Index

• Search Page