Difference between revisions of "CamCASP/Programming/2"
Jump to navigation
Jump to search
import>Am592 |
import>Am592 |
||
| Line 8: | Line 8: | ||
* '''Integrals''': The generalized integrals need various overlap, nuclear and 2-index Coulomb integrals. These will be identified and calculated. |
* '''Integrals''': The generalized integrals need various overlap, nuclear and 2-index Coulomb integrals. These will be identified and calculated. |
||
* '''Assembly''': All the components will be assembled into the required integrals. |
* '''Assembly''': All the components will be assembled into the required integrals. |
||
| + | |||
| + | That is all straightforward. |
||
Revision as of 14:39, 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. For example, to calculate the generalized OOOOAAAB-type 4-index Coulomb integral needed for the first-order exchange repulsion, subroutine calculate_e1exchS2 makes a call to open_gen_2eint('OOOO','AAAB',...) which does the following:
- DF: Performs the density-fitting for monomer A and dimer density-fitting. The integrals needed for the density-fitting will be automatically calculated.
- Integrals: The generalized integrals need various overlap, nuclear and 2-index Coulomb integrals. These will be identified and calculated.
- Assembly: All the components will be assembled into the required integrals.
That is all straightforward.