Code and other materials for the S2I2 Software Institute Summer School. See the LICENSE file for what you can do with this code

See core directory

axpy: measures performance of y[i] += a * x[i] vector operation

gemm: measures performance of matrix multiplication

hf.v1: an integrals-on-disk C++ version

• conversion of the original HF C program from TDC to C++, and minor cleanup
• skipped post-SCF parts to focus on parallel SCF in later versions

hf.v2: the integrals-on-disk C++ version using matrix package Eigen

• based on v1
• much shorter/cleaner, looks different because uses generalized Eigen solver directly, i.e. avoid messing with S^{-1/2}, etc.
• may need to update the Makefile to point to Eigen
• sprinkles of C++11 to save typing ... any recent C++ compiler will do

hf.v3: the integral-direct C++ version

• heavily-modified version of v2
• needs Eigen AND Libint 2.1.0 beta; make sure to update Makefile
• requires C++11