A new working version for step2 and step3 of the Libra/Libint interface

Quantum-Dynamics-Hub / libra-code

GNU General Public License v3.0

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Closed MohammadShakiba closed 2 years ago

MohammadShakiba commented 2 years ago

The changes are as follows:

The step2 is revised for periodic systems
New functions were added to the CP2K_methods for periodic systems
reading the CP2K AO matrices data to CP2K_methods
A working version of step3 for both single-particle and many-body bases (with restricted and unrestricted spin calculations)