Combining Psi4 and Numpy for education and development.
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.
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging the Psi4 program, integrals and quantities important to quantum chemistry are obtained and then manipulated or contracted using the Numerical Python (NumPy) package. In this way, quantum chemistry can be programmed quickly and concisely while still maintaining a relatively low execution time.
A series of short scripts are provided that demonstrate how a user would implement the following methods: Self-Consistent Field (SCF), SCF Response, Moller-Plesset Theory, Coupled-Cluster, Symmetry-Adapted Perturbation Theory, and more. Walkthroughs of quantum chemistry methods detailing both their theory and implementation are shown in order to provide an educational framework for both novice and expert users in the field. Overall, this project aims to remove the gap between theory and implementation. As such, user-submitted scripts and modifications are welcome in order to make a better Psi4NumPy experience for the entire quantum chemistry community.
As a note, Psi4NumPy is a constantly evolving framework. Please seek github.com/psi4/psi4numpy for the latest version of the code.
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging the Psi4 program, integrals and quantities important to quantum chemistry are obtained and then manipulated or contracted using the Numerical Python (NumPy) package. In this way, quantum chemistry can be programmed quickly and concisely while still maintaining a relatively low execution time.
A series of short scripts are provided that demonstrate how a user would implement the following methods: Self-Consistent Field (SCF), SCF Response, Moller-Plesset Theory, Coupled-Cluster, Symmetry-Adapted Perturbation Theory, and more. Walkthroughs of quantum chemistry methods detailing both their theory and implementation are shown in order to provide an educational framework for both novice and expert users in the field. Overall, this project aims to remove the gap between theory and implementation. As such, user-submitted scripts and modifications are welcome in order to make a better Psi4NumPy experience for the entire quantum chemistry community.
As a note, Psi4NumPy is a constantly evolving framework. Please seek github.com/psi4/psi4numpy for the latest version of the code.
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging the Psi4 program, integrals and quantities important to quantum chemistry are obtained and then manipulated or contracted using the Numerical Python (NumPy) package. In this way, quantum chemistry can be programmed quickly and concisely while still maintaining a relatively low execution time.
A series of short scripts are provided that demonstrate how a user would implement the following methods: Self-Consistent Field (SCF), SCF Response, Moller-Plesset Theory, Coupled-Cluster, Symmetry-Adapted Perturbation Theory, and more. Walkthroughs of quantum chemistry methods detailing both their theory and implementation are shown in order to provide an educational framework for both novice and expert users in the field. Overall, this project aims to remove the gap between theory and implementation. As such, user-submitted scripts and modifications are welcome in order to make a better Psi4NumPy experience for the entire quantum chemistry community.
As a note, Psi4NumPy is a constantly evolving framework. Please seek github.com/psi4/psi4numpy for the latest version of the code.
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging the Psi4 program, integrals and quantities important to quantum chemistry are obtained and then manipulated or contracted using the Numerical Python (NumPy) package. In this way, quantum chemistry can be programmed quickly and concisely while still maintaining a relatively low execution time.
A series of short scripts are provided that demonstrate how a user would implement the following methods: Self-Consistent Field (SCF), SCF Response, Moller-Plesset Theory, Coupled-Cluster, Symmetry-Adapted Perturbation Theory, and more. Walkthroughs of quantum chemistry methods detailing both their theory and implementation are shown in order to provide an educational framework for both novice and expert users in the field. Overall, this project aims to remove the gap between theory and implementation. As such, user-submitted scripts and modifications are welcome in order to make a better Psi4NumPy experience for the entire quantum chemistry community.
As a note, Psi4NumPy is a constantly evolving framework. Please seek github.com/psi4/psi4numpy for the latest version of the code.