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Numerical Any particle Molecular Orbital (APMO) package: Numerical implementation of APMO - NEO - OMNE method.

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Numerical Any particle Molecular Orbital (NAPMO)

Author: Fernando Posada Correa, MHPC, UNAL, Temple University, 2015-2021
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NAPMO is a numerical implementation of APMO - NEO - OMNE method.

This program implements the any-particle grid-based Hartree-Fock OMNE approach.

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/

[email protected]

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Numerical Any particle Molecular Orbital (APMO) package: Numerical implementation of APMO - NEO - OMNE method.

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