chrinide/x2camf

SOC integrals generator with atomic mean field approximation

AMFSO

An efficient implementation of atomic relativistic Hartree-Fock calculation to generator spin-orbit integrals based on atomic-mean-field approach.

AMFSO has been interfaced with CFOUR and PySCF.

AMFSO is a free software, you can redistribute it and/or modify it under the terms of the GNU General Public License.

It supports:

Various one-electron and two-electron (J,K) integrals in j-adapted spinor basis set for single atom.

Four-component and two-component atomic Hartree-Fock calculation with two-electron Coulomb and Breit interaction.

Generate spin-orbit and Breit integrals in spinor basis based on the X2CAMF approach, 
see Liu, J.; Cheng, L. J. Chem. Phys. 2018, 148, 144108. 
and Zhang, C.; Cheng, L. J. Phys. Chem. A. (in press)

To compile and use, you must have:

Eigen3 C++