CamCASP/Programming/2
Revision as of 15:31, 24 February 2009 by import>Am592 (→Outline)
CamCASP => Programming => The DF-INTEGRAL module
Outline
This module consists of modules to calculate integrals needed for density-fitting, the density-fitting module, and modules to calculate integrals *using* primitive integrals in the auxiliary basis set and the density-fitting solution.
Through module df_int_operations and a lot of procedure overloading, a number of logical and computational operations are hidden from the higher-level energy subroutines, and