prev
up
next

Fine tuning integration in real space

INTEGRATION (block-type)

parameter-specifications for the generation of numerical integration points and weights. Most data records must be of the form 'parameter value'. The most important parameter is accint, which is defaulted to the value of key Accuracy. Unless one is very familiar with the details of the numerical integration package, we strongly recommend not to use the INTEGRATION-key, and to specify only Accuracy. More information can be found in the literature. A key that is specific to BAND (cannot be used in ADF) is the key Pirpt3. This invokes a slightly different generator for the numerical integration grid. Like the standard method, it is based on an atomic cellular partitioning of space, but it differs in the treatment of the truncated pyramids, by more strictly monitoring test functions. It generates more points (which means: increased CPU times and disk storage), and in some cases it yields more accurate results. General advise is hard to give.

SCM Home Page
Quality Software. Quantum Science
*
*
Copyright Terms of UsePrivacy Policy
Home Products Try & Buy Downloads Documentation Support News About SCM Contact
Home     Products     Try & Buy     Downloads     Documentation     Support     News     About SCM     Contact