sc::R12Technology::R12Ansatz Class Reference

R12Ansatz specifies the manner in which the R12 geminals are constructed. More...

#include <chemistry/qc/mbptr12/r12technology.h>

Inheritance diagram for sc::R12Technology::R12Ansatz:

Public Member Functions
	R12Ansatz (const Ref< KeyVal > &)
	The KeyVal constructor. More...
	R12Ansatz (StateIn &)
	The StateIn constructor.
	R12Ansatz ()
	The default constructor creates orbital-invariant ansatz with projector 2.
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...
void	print (std::ostream &o=ExEnv::out0()) const
	Print the object.
R12Technology::Projector	projector () const
bool	diag () const
R12Technology::GeminalAmplitudeAnsatz	amplitudes () const
bool	wof () const
R12Technology::OrbitalProduct_GG	orbital_product_GG () const
R12Technology::OrbitalProduct_gg	orbital_product_gg () const
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.
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...

Additional Inherited Members
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)
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

R12Ansatz specifies the manner in which the R12 geminals are constructed.

Constructor & Destructor Documentation

R12Ansatz()

sc::R12Technology::R12Ansatz::R12Ansatz

(

const Ref< KeyVal > &

)

The KeyVal constructor.

orbital_product_GG

This specifies how the geminal space is generated. Geminal functions are products of the correlation factor and 2 orbitals. This keyword specifies which orbital products are allowed. Valid choices are:

ij

Biproducts of occupied orbitals. This is the default.

pq

Biproducts of any Hartree-Fock orbitals. This has not been implemented yet.

orbital_product_gg

Space of orbital products from which geminal substitutions are allowed. Specified in the same way as orbital_product_GG.

projector

This specifies the form of the orthogonal projector. Valid values are:

0

1. Should be used ONLY for testing. This implies the Weak Orthogonality Functional (WOF). Not implemented yet.

1

(1-P1)(1-P2). Not implemented yet.

2

(1-O1)(1-O2)(1-V1V2). This is the default.

3

1-P1P2. Should be used ONLY for testing.

wof

Setting this to true will cause the Weak Orthogonality Functional to be used. The default is false, unless projector=0.

diag

Setting this to true will only keep the diagonal terms, which is equivalent to the "old" (pre-1992) form of R12 theory. The default is false, which corresponds to the orbital invariant ansatz of Klopper.

amplitudes

This keyword specifies how the geminal amplitudes are determined. Permitted values are optimized (for fully optimized amplitudes) and fixed (fixed using first-order cusp-conditions, a la Ten-no). The default is fixed if the diagonal ansatz is used with an appropriate correlation factor (either Slater-type geminal or linear), otherwise optimized.

Member Function Documentation

save_data_state()

void sc::R12Technology::R12Ansatz::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:

• src/lib/chemistry/qc/mbptr12/r12technology.h