Difference between revisions of "CamCASP/Programming/2"
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== Outline == |
== Outline == |
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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. |
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. |
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| + | 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 |
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Revision as of 14:31, 24 February 2009
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