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psi4/psi4numpy v1.0

Daniel Smith; Dominic A. Sirianni; Ashutosh Kumar; Eric Berquist; Lori A. Burns; Boyi Zhang; Tianyuan Zhang; Adam Abbott; alenaizan; Andrew James; Jonathan M. Waldrop; Jeff Schriber; Andy Simmonett; David Sherrill; Leonardo dos Anjos Cunha; leocunha12; Kirk Pearce; Konrad Patkowski; Rollin King; Marvin Lechner; dnascimento13

Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Us- ing these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter note- books, allowing background, underlying theory, and formula information to be associ- ated with the implementation. Psi4NumPy tools and associated reference implemen- tations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

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