sc::OrderedSpinOrbitalSpace< Order > Class Template Reference
Same as OrderedOrbitalSpace, except for spin-orbitals. More...
#include <chemistry/qc/wfn/orbitalspace.h>
Inheritance diagram for sc::OrderedSpinOrbitalSpace< Order >:
Public Member Functions | |
| OrderedSpinOrbitalSpace (const std::string &id, const std::string &name, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &coefs_alpha, const RefSCMatrix &coefs_beta, const RefDiagSCMatrix &evals_alpha, const RefDiagSCMatrix &evals_beta, const RefDiagSCMatrix &occnums_alpha, const RefDiagSCMatrix &occnums_beta, const std::vector< unsigned int > &orbsyms_alpha, const std::vector< unsigned int > &orbsyms_beta, const Order &order) | |
| OrderedSpinOrbitalSpace (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
template<typename Order>
class sc::OrderedSpinOrbitalSpace< Order >
Same as OrderedOrbitalSpace, except for spin-orbitals.
Member Function Documentation
◆ save_data_state()
template<typename Order >
|
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.
References sc::OrbitalSpace::save_data_state().
The documentation for this class was generated from the following files:
- src/lib/chemistry/qc/wfn/orbitalspace.h
- src/lib/chemistry/qc/wfn/orbitalspace.timpl.h