kgururangan/CIPSI_Tools

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Created over 3 years ago
Updated over 3 years ago

kgururangan/CIPSI_Tools

kgururangan

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Collection of scripts that are used to parse and manipulate CIPSI wavefunctions generated using Quantum Package 2.0.

Quantum-Chemistry

Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things

Jupyter Notebook

mph

Solve the Frenkel-Holstein Hamiltonian within the many-particle basis.

miniccpy

Small package for spinorbital implementations of coupled-cluster methods for molecular systems.

Redfield_GPR

Exciton relaxation dynamics modeling using coherent modified Redfield theory. Metamodeling using gaussian process regression (Kriging interpolation)

Jupyter Notebook

Einsum-in-Fortran90

A repository containing codes used to develop an einsum tensor construction function in Modern Fortran. The syntax is meant to mirror Numpy's einsum function.