sc::OrbitalSpaceUnion Class Reference
This is a union of two OrbitalSpaces s1 and s2. More...
#include <chemistry/qc/wfn/orbitalspace.h>
Inheritance diagram for sc::OrbitalSpaceUnion:
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... | |
| OrbitalSpace & | operator= (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 RefSCDimension & | dim () 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 RefSCMatrix & | coefs () const |
| Returns the coefficient matrix. | |
| RefSCMatrix | coefs_nb () const |
| Returns the coefficient matrix built with a non-blocked kit. | |
| const RefDiagSCMatrix & | evals () 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 | |
| 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 | |
| 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 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::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 &) | |
| RefCount & | operator= (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_blocks if 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()
|
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:
- src/lib/chemistry/qc/wfn/orbitalspace.h