Benchmarks of PySCF#
Below are the timings of a suite of benchmark applications for PySCF. These results are provided as a rough guide for the timings that you can expect when running PySCF. All calculations were run on [insert hardware description].
Warning
This page is a work in progress.
Hartree-Fock theory#
Total wall time (s) |
0.24 |
Number of threads |
12 |
Number of electrons |
50 |
Number of AOs |
120 |
Input file |
path/to/input.py |
Geometry file |
molecules/water_clusters/003.xyz |
PySCF version |
2.9.0 |
BLAS for NumPy |
scipy-openblas |
BLAS for PySCF |
libmkl_intel_lp64.so, libmkl_sequential.so, libmkl_core.so |