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sc::OverlapOrthog(3) MPQC sc::OverlapOrthog(3) NAME sc::OverlapOrthog - 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::OverlapOrthog(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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