libhftohoyn1 version 0.3

Software packages:

Library libhftohoyn1 (version 0.3) is a software library written in C++ for Hartree-Fock computations for atoms using interpolating wavelets. In addition, there are functions to solve the radial Schrödinger equation of the hydrogen atom for the ground state and excited states using interpolating wavelets. Libhftohoyn1 uses liboctave, see Octave website, for vector and matrix computations. Handling diagonal Lagrange multipliers (needed to preserve orthogonality of the orbitals for open-shell atoms) is not implemented. See this publication for the theory.

Example programs for libhftohoyn1 are included in hftohoynexamples (version 0.3) . This package contains HF computations for helium, lithium, beryllium, neon, sodium, magnesium, and argon, and solving Schrödinger equation of hydrogen ground state and excited states. See the README.txt files in the packages for brief documentation. These packages are free software. Libhftohoyn1 is distributed under GNU Lesser General Public License and hftohoynexamples under GNU General Public License. The texts of these licenses are included in the packages.

Versions 0.11 of the packages working with older versions of liboctave can be found here and here.

libhftohoyn1 and hftohoynexamples Copyright (C) 2004 Tommi Höynälänmaa.

Last updated: April 5, 2015