S2I2

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

Core performance examples

See core directory

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

gemm: measures performance of matrix multiplication

Hartree-Fock examples

serial HF

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

parallel HF