PARATEC
PARATEC is a package that performs ab initio quantum mechanical total energy calculations using pseudopotentials and a plane wave basis set. PARATEC is designed primarily for a massively parallel computing platform, and can run on serial machines. Calculations of XANES within such a full-potential approach has been implemented within PARATEC.
The total energy minimization of the electrons can be done by two methods: the more traditional self-consistent field method and direct minimization of the total energy.
