Used to pass params to Integral::g12(). More...

#include <chemistry/qc/basis/intparams.h>

Inheritance diagram for sc::IntParamsG12:

Public Types
typedef std::pair< double, double >	PrimitiveGeminal
	std::pair< g, c > as in c * exp( - g*r12^2)

typedef std::vector< PrimitiveGeminal >	ContractedGeminal

Public Member Functions
	IntParamsG12 (const ContractedGeminal &bra)
	Request integrals with only 1 geminal (g12, g12/r12, [Ti,g12])

	IntParamsG12 (const ContractedGeminal &bra, const ContractedGeminal &ket)
	Request integrals with 2 geminals (g12g12', [g12,[T1,g12']], [Ti,g12g12'])

	IntParamsG12 (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. More...

const ContractedGeminal &	bra () const

const ContractedGeminal &	ket () const

Public Member Functions inherited from sc::IntParams
	IntParams (unsigned int nparams=0)

	IntParams (StateIn &)

unsigned int	nparams () const
	Some IntParams implementations can have a variable number of params; otherwise this will return 0.

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. More...

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. More...

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

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. More...

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. More...

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. More...

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

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Static Public Member Functions
static PrimitiveGeminal	product (const PrimitiveGeminal &A, const PrimitiveGeminal &B)

static ContractedGeminal	product (const ContractedGeminal &A, const ContractedGeminal &B)

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. More...

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)

Static Public Attributes
static ContractedGeminal	zero_exponent_geminal
	1 = e^(-0.0 * r_{12}^2)

static ContractedGeminal	null_geminal
	null (i.e., invalid) geminal

Additional Inherited Members
Protected Member Functions inherited from sc::IntParams
template<typename T >
const T *	downcast (const IntParams &p) const

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. More...

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

RefCount &	operator= (const RefCount &)

Detailed Description

Used to pass params to Integral::g12().

Represents (a pair of) linear combinations of exponentials: $\sum_i c_i \exp( - g_i x )$ where $ x $ is $r_{12}^2$ for Gaussian geminals.

Member Function Documentation

◆ save_data_state()

void sc::IntParamsG12::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::IntParams.

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

src/lib/chemistry/qc/basis/intparams.h

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ save_data_state()