Smart runtime support for managing DensityFitting objects. More...

Inheritance diagram for sc::DensityFittingRuntime:

Public Types
typedef DensityFittingRuntime	this_type
typedef DistArray4	Result
typedef Ref< Result >	ResultRef
typedef ParsedDensityFittingKey	ParsedResultKey
typedef DensityFitting::MOIntsRuntime	MOIntsRuntime
Public Member Functions
	DensityFittingRuntime (const Ref< MOIntsRuntime > &moints_runtime)
	DensityFittingRuntime (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.
void	obsolete ()
	obsoletes this object
DensityFitting::SolveMethod	solver () const
	which density fitting solver will be used to compute?
void	set_solver (DensityFitting::SolveMethod s)
	change default solver to this
bool	exists (const std::string &key) const
	Returns true if the given DensityFitting is available.
ResultRef	get (const std::string &key)
	Returns the DistArray4 object corresponding to this key.
const Ref< MOIntsRuntime > &	moints_runtime () const
	returns the runtime used to compute results
void	remove_if (const std::string &space_key)
	removes all entries that contain this space
Static Public Member Functions
static std::string	default_dfbs_name (const std::string &obs_name, int incX=0, bool force_aug=false)
	tries to translate a library basis set label to the corresponding default value for the DF basis

Detailed Description

Smart runtime support for managing DensityFitting objects.

Member Function Documentation

static std::string sc::DensityFittingRuntime::default_dfbs_name	(	const std::string &	obs_name,
		int	incX = `0`,
		bool	force_aug = `false`
	)		`[static]`

tries to translate a library basis set label to the corresponding default value for the DF basis

Parameters:

obs_name	orbital basis set name; to be useful must be a canonical library name
incX	optional parameter to raise the cardinal number of the density fitting basis. This may be useful if using density-fitting slightly outside their intended area of application.
force_aug	optional parameter similar to incX to force inclusion of diffuse components of the density fitting basis

Returns:: canonical library name of the default density-fitting basis set; if not able to suggest the default basis, returns an empty string

ResultRef sc::DensityFittingRuntime::get ( const std::string & key )

Returns the DistArray4 object corresponding to this key.

key must be in format recognized by ParsedDensityFittingKey. If this key is not known, the DistArray4 object will be created and (possibly) computed.

void sc::DensityFittingRuntime::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.

The documentation for this class was generated from the following file: