sc::TwoBodyIntCCA Class Reference
This implements two body integrals through the CCA interface. More...
#include <chemistry/cca/int/tbintcca.h>
Inheritance diagram for sc::TwoBodyIntCCA:
Public Member Functions | |
| TwoBodyIntCCA (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface, Chemistry::QC::GaussianBasis::CompositeDescrInterface) | |
| void | compute_shell (int, int, int, int) |
| Given four shell indices, integrals will be computed and placed in the buffer. | |
| const double * | buffer (tbint_type te_type) const |
| const double * | buffer_not_const () |
| int | log2_shell_bound (int, int, int, int) |
| Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. | |
| int | redundant () const |
| If redundant is true, then keep redundant integrals in the buffer. | |
| void | set_redundant (int i) |
| See redundant(). | |
| unsigned int | num_tbint_types () const |
| The number of types supported by this TwoBodyInt instance. | |
| unsigned int | inttype (tbint_type t) const |
| TwoBodyInt::tbint_type | inttype (unsigned int t) const |
| Maps integral type index t to type. | |
| void | remove_redundant (int, int, int, int) |
Detailed Description
This implements two body integrals through the CCA interface.
Member Function Documentation
| void sc::TwoBodyIntCCA::compute_shell | ( | int | , | |
| int | , | |||
| int | , | |||
| int | ||||
| ) | [virtual] |
Given four shell indices, integrals will be computed and placed in the buffer.
The first two indices correspond to electron 1 and the second two indices correspond to electron 2.
Implements sc::TwoBodyInt.
| int sc::TwoBodyIntCCA::log2_shell_bound | ( | int | , | |
| int | , | |||
| int | , | |||
| int | ||||
| ) | [virtual] |
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
An index of -1 for any argument indicates any shell.
Implements sc::TwoBodyInt.
| int sc::TwoBodyIntCCA::redundant | ( | ) | const [inline, virtual] |
If redundant is true, then keep redundant integrals in the buffer.
The default is true.
Reimplemented from sc::TwoBodyInt.
The documentation for this class was generated from the following file:
- src/lib/chemistry/cca/int/tbintcca.h