sc_OverlapOrthog - Man Page

This class computes the orthogonalizing transform for a basis set.

Synopsis

#include <orthog.h>

Inherits sc::SavableState.

Public Types

enum OrthogMethod { Symmetric =1, Canonical =2, GramSchmidt =3 }
An enum for the types of orthogonalization.

Public Member Functions

OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
OverlapOrthog (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.
void reinit (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0)
double min_orthog_res () const
double max_orthog_res () const
Ref< OverlapOrthog > copy () const
OrthogMethod orthog_method () const
Returns the orthogonalization method.
double lindep_tol () const
Returns the tolerance for linear dependencies.
RefSCMatrix basis_to_orthog_basis ()
Returns a matrix which does the requested transform from a basis to an orthogonal basis.
RefSCMatrix basis_to_orthog_basis_inverse ()
Returns the inverse of the transformation returned by basis_to_orthog_basis.
RefSCDimension dim ()
RefSCDimension orthog_dim ()
int nlindep ()
Returns the number of linearly dependent functions eliminated from the orthogonal basis.

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.
virtual 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::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
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.

Public Member Functions inherited from sc::RefCount
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.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

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.
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.

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

Detailed Description

This class computes the orthogonalizing transform for a basis set.

Member Function Documentation

RefSCMatrix sc::OverlapOrthog::basis_to_orthog_basis ()

Returns a matrix which does the requested transform from a basis to an orthogonal basis. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is the basis dimension and the column dimension is orthogonal basis dimension. An operator $O$ in the orthogonal basis is given by $X O X^T$ where $X$ is the return value of this function.

void sc::OverlapOrthog::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.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC