MPQC  3.0.0-alpha

This is a union of two OrbitalSpaces s1 and s2. More...

#include <chemistry/qc/wfn/orbitalspace.h>

Inheritance diagram for sc::OrbitalSpaceUnion:
sc::OrbitalSpace sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 OrbitalSpaceUnion (const std::string &id, const std::string &name, const OrbitalSpace &s1, const OrbitalSpace &s2, bool merge_blocks=true)
 
 OrbitalSpaceUnion (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...
 
- Public Member Functions inherited from sc::OrbitalSpace
 OrbitalSpace (StateIn &)
 
 OrbitalSpace (const OrbitalSpace &)
 Copy constructor.
 
 OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const RefDiagSCMatrix &evals, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const std::vector< unsigned int > &block_offsets, const std::vector< unsigned int > &block_sizes)
 This function constructs an OrbitalSpace from a set of vectors whose coefficients are given by full_coefs. More...
 
 OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const std::vector< unsigned int > &block_offsets, const std::vector< unsigned int > &block_sizes, const IndexOrder &moorder=symmetry, const RefDiagSCMatrix &evals=0)
 This function constructs an OrbitalSpace from (blocked) space full_coefs. More...
 
 OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefDiagSCMatrix &evals, unsigned int nfzc, unsigned int nfzv, const IndexOrder &moorder=energy)
 This constructor should be used when the OrbitalSpace object is a subspace of a full orbital space. More...
 
 OrbitalSpace (const std::string &id, const std::string &name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral)
 This constructor should be used when the OrbitalSpace object is the full orbital space. More...
 
 OrbitalSpace (const std::string &id, const std::string &name, const Ref< OrbitalSpace > &orig_space, const RefSCMatrix &new_coefs, const Ref< GaussianBasisSet > &new_basis)
 This constructor is a true hack introduced because I have no idea how to construct what I need. More...
 
OrbitalSpaceoperator= (const OrbitalSpace &other)
 
const std::string & name () const
 Returns a self-contained expressive label.
 
const std::string & id () const
 Returns a short (preferably, one, max 10 character) identifier for the space. More...
 
const RefSCDimensiondim () const
 returns the dimension corresponding to this space
 
const Ref< GaussianBasisSet > & basis () const
 Returns the AO basis set.
 
const Ref< Integral > & integral () const
 Returns the integral factory used to instantiate the coefficient matrix.
 
const RefSCMatrixcoefs () const
 Returns the coefficient matrix.
 
RefSCMatrix coefs_nb () const
 Returns the coefficient matrix built with a non-blocked kit.
 
const RefDiagSCMatrixevals () const
 Returns the "eigenvalues" matrix.
 
const std::vector< unsigned int > & orbsym () const
 Returns the orbital symmetry array.
 
unsigned int rank () const
 Returns the rank of the space.
 
unsigned int nblocks () const
 Returns the number of blocks.
 
const std::vector< unsigned int > & block_sizes () const
 Returns the number of orbitals in each block.
 
size_t memory_in_use () const
 Returns how much "significant" (i.e. O^2) memory this object uses.
 
void print (std::ostream &o=ExEnv::out0()) const
 Prints out this.
 
void print_summary (std::ostream &os) const
 Produces a short summary.
 
void print_detail (std::ostream &o=ExEnv::out0()) const
 Prints out this in details (coefficients, etc.)
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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< DescribedClassref ()
 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

- Public Types inherited from sc::OrbitalSpace
enum  IndexOrder { symmetry = 0, energy = 1, correlated = 2, general = 3 }
 Describes the ordering of indices. More...
 
- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Member Functions inherited from sc::OrbitalSpace
 OrbitalSpace ()
 Empty constructor only useful for derived classes – don't forget to call init()
 
void init (const std::string &id, const std::string &name, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &coefs, const RefDiagSCMatrix &evals, const std::vector< unsigned int > &orbsyms, unsigned int nblocks, const std::vector< BlockedOrbital > &indexmap)
 initialize the object by mapping the original space to a space with indexmap
 
- 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 &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

This is a union of two OrbitalSpaces s1 and s2.

s1 and s2 may be supported by different basis sets.

Constructor & Destructor Documentation

◆ OrbitalSpaceUnion()

sc::OrbitalSpaceUnion::OrbitalSpaceUnion ( const std::string &  id,
const std::string &  name,
const OrbitalSpace s1,
const OrbitalSpace s2,
bool  merge_blocks = true 
)
Parameters
merge_blocksif set to true, will make sure that s1 and s2 have the same blocking structure and the result will have the same number of blocks. If set to false, the total number of blocks in the result will be sum of the number of blocks in each.

Member Function Documentation

◆ save_data_state()

void sc::OrbitalSpaceUnion::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::OrbitalSpace.


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

Generated at Sun Jan 26 2020 23:24:08 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.