sc::MOIntsRuntime Class Reference
Smart runtime support for computing MO-basis integrals. More...
#include <chemistry/qc/mbptr12/moints_runtime.h>
Public Types | |
| typedef TwoBodyMOIntsTransform | TwoBodyIntsTransform |
| typedef R12IntsAcc | TwoBodyIntsAcc |
Public Member Functions | |
| MOIntsRuntime (const Ref< MOIntsTransformFactory > &factory) | |
| MOIntsRuntime (StateIn &si) | |
| void | save_data_state (StateOut &so) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| bool | exists (const std::string &key) const |
| Returns true if the given transform is available. | |
| Ref< TwoBodyIntsTransform > | get (const std::string &key) |
| Returns the TwoBodyIntsTransform that contains the integrals described by key. | |
| std::string | params_key (const Ref< IntParams > ¶ms) const |
| Returns key that describes params. | |
| Ref< IntParams > | params (const std::string &key) const |
| Returns params that correspond to key. | |
| void | register_params (const std::string &key, const Ref< IntParams > ¶ms) const |
| std::string | register_params (const Ref< IntParams > ¶ms) const |
| std::string | descr_key (const Ref< TwoBodyIntDescr > &descr) |
| Returns key that corresponds to descr. | |
|
const Ref < MOIntsTransformFactory > & | factory () const |
| returns the factory | |
Static Public Attributes | |
| static Layout | Layout_b1b2_k1k2 |
| static Layout | Layout_b1k1_b2k2 |
Classes | |
| class | Layout |
| describes the physical layout of the integrals in TwoBodyIntsAcc More... | |
Detailed Description
Smart runtime support for computing MO-basis integrals.Member Function Documentation
| void sc::MOIntsRuntime::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
| Ref<TwoBodyIntsTransform> sc::MOIntsRuntime::get | ( | const std::string & | key | ) |
Returns the TwoBodyIntsTransform that contains the integrals described by key.
The desired integrals may be a subset of the given TwoBodyIntsTransform.
key must be in format recognized by ParsedTwoBodyIntKey, which matched the format used by key() or key_mulliken(). If this key is not known, the integrals will be computed by an appropriate TwoBodyMOIntsTranform object.
Returns key that describes params.
If not registered, will do so using register_params(params)
Returns params that correspond to key.
Returns null ptr if key is not known.
| std::string sc::MOIntsRuntime::descr_key | ( | const Ref< TwoBodyIntDescr > & | descr | ) |
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/moints_runtime.h