Welcome to CuGBasis’s documentation!
CuGBasis is a free, and open-source C++/CUDA and Python library for computing various quantities efficiently using NVIDIA GPU’s in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases where efficiency matters. It has substantial speed-ups compared to both commerical and open-source post-processing quantum chemistry codes.
CuGBasis can read various wave-function formats (wfn, wfx, molden and fchk) using IOData and supports up-to g-type (Cartesian or Pure) orbitals. It can compute the following features:
Molecular orbitals
Electron density
Gradient of electron density
Laplacian of electron density
Hessian of electron density
Electrostatic potential
Compute density-based descriptors:
Reduced density gradient
Shannon information density
Norm of gradient
Compute various kinetic energy densities:
Positive definite kinetic energy density
General kinetic energy density
Von Weizsacker kinetic Energy Density
Thomas-Fermi kinetic energy density.
General gradient expansion approximation of kinetic energy density
To report any issues or ask questions, either open an issue or email qcdevs@gmail.com.
User documentation:
Example Tutorials: