ai_contraction Module Reference

Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace matrices to get forces Block copy and add matrices. More...

Data Types
interface	block_add
interface	contraction
interface	decontraction
interface	force_trace

Detailed Description

Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace matrices to get forces Block copy and add matrices.

History

Replace dgemm by MATMUL: Massive speedups in openMP loops (JGH, 12.2019)

Author

JGH (01.07.2014)