miniERIs
Short Description
This mini-app computes the electron-repulsion-integral (ERIs) using the rotated axis algorithm for s,p, and d basis functions and then builds the Fock matrix by contracting the density matrix with the ERIs. Both the ERI evaluation kernels and Fock building kernel are offloaded.
Institution
Argonne National Laboratory
Sponsors
ECP
Parent Application/Code
GAMESS
Keywords
Hartree-Fock, Electron-repulsion-integrals, two-electron-integrals
Programming Languages/Paradigms
Fortran90, OpenMP
Website URL
Git/SVN Repository URL
Source Code (tar/zip) URL
Release/Version Number
R1 2021
Detailed description
This mini-app computes the electron-repulsion-integral (ERIs) using the rotated axis algorithm for s,p and d basis functions and then build the Fock matrix by contracting the density matrix with the ERIs. Both the ERI evaluation kernels and Fock building kernel are offloaded.
Currently, the mini-app assumes the inputs are water clusters. The code will be generalized to other types of physical systems in the future.