Computes density fitting for |ij) density from fitting of |iq) DensityFitting where q is the AO space supporting j. More...

#include <chemistry/qc/lcao/df.h>

Inheritance diagram for sc::TransformedDensityFitting:

Public Types
typedef DensityFitting::MOIntsRuntime	MOIntsRuntime

Public Types inherited from sc::DensityFitting
enum	SolveMethod { SolveMethod_InverseCholesky = 0 , SolveMethod_Cholesky = 1 , SolveMethod_RefinedCholesky = 2 , SolveMethod_InverseBunchKaufman = 3 , SolveMethod_BunchKaufman = 4 , SolveMethod_RefinedBunchKaufman = 5 }

typedef TwoBodyMOIntsRuntimeUnion23	MOIntsRuntime

Public Member Functions
	TransformedDensityFitting (const Ref< MOIntsRuntime > &rtime, const std::string &kernel_key, SolveMethod solver, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< GaussianBasisSet > &fitting_basis, const Ref< DistArray4 > &mo1_ao2_df)
	compute density fitting for \|mo1 mo2) from \|mo1 ao2)

	TransformedDensityFitting (StateIn &)

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

Public Member Functions inherited from sc::DensityFitting
	DensityFitting (const Ref< MOIntsRuntime > &rtime, const std::string &kernel_key, SolveMethod solver, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< GaussianBasisSet > &fitting_basis, bool ri=false)
	Determines density fitting of product (space1 space2) in terms of fitting basis.

	DensityFitting (StateIn &)

const Ref< MOIntsRuntime > &	runtime () const

const Ref< Integral > &	integral () const

const Ref< OrbitalSpace > &	space1 () const

const Ref< OrbitalSpace > &	space2 () const

const Ref< GaussianBasisSet > &	fbasis () const

const std::string &	kernel_key () const

SolveMethod	solver () const

const Ref< DistArray4 > &	C () const
	returns the fitting coeffcients

RefSCDimension	product_dimension () const
	produces RefSCDimension that corresponds to the product space

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object.

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore.

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object.

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Static Public Member Functions inherited from sc::DensityFitting
static int	definite_kernel (TwoBodyOper::type kernel_type, const Ref< IntParams > &kernel_params)
	Test whether a density-fitting kernel has definite sign.

static int	definite_kernel (TwoBodyOper::type kernel_type, const std::string &kernel_params_key)

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state.

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Protected Member Functions inherited from sc::DensityFitting
const RefSymmSCMatrix &	kernel () const
	returns the kernel matrix in the fitting basis, i.e. $(A\|\hat{W}\|B)$ .

const Ref< DistArray4 > &	conjugateC () const
	returns the conjugate expansion matrix defined as $\tilde{C}^{rs}_A \equiv (A\|\hat{W}\|rs) = \sum_B C^{rs}_B (A\|\hat{W}\|B)$ .

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::DensityFitting
Ref< DistArray4 >	C_

RefSymmSCMatrix	kernel_

Ref< DistArray4 >	cC_