Reads MO information from a text file Note that the MO ordering in the external file may not be the same as in MPQC For example, irreducible representations may be ordered differently in different programs Thus MOs will be reordered to be consistent with MPQC rules, and a map from the native to MPQC representation will be provided so that other files produced by the external program can be interpreted. More...
#include <chemistry/qc/extern/moinfo.h>
Public Types | |
| typedef OrderedOrbitalSpace< SymmetryMOOrder > | SymmOrbitalSpace |
| typedef OrderedOrbitalSpace< EnergyMOOrder< std::less< double > > > | CorrOrbitalSpace |
Public Member Functions | |
| ExternMOInfo (std::string filename, Ref< Integral > integral=Integral::get_default_integral() ->clone(), std::string basisname=std::string()) | |
| const Ref< SymmOrbitalSpace > & | orbs () const |
| This object reports orbitals in symmetry-blocked order. | |
| const std::vector< unsigned int > & | indexmap () const |
| maps the MO indices assumed by the contents of the data file to that of orbs() | |
| const std::vector< unsigned int > & | occindexmap_occ () const |
same as occindexmap_sb(), except it maps the occupied subset of orbs only | |
| const std::vector< unsigned int > & | actindexmap_occ () const |
same as actindexmap_sb(), except it maps the active subset of orbs only | |
| const std::vector< unsigned int > & | fzcpi () const |
| const std::vector< unsigned int > & | fzvpi () const |
| const std::vector< unsigned int > & | inactpi () const |
| const std::vector< unsigned int > & | actpi () const |
| const std::vector< unsigned int > & | corrpi () const |
| const std::vector< unsigned int > & | mopi () const |
 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. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| 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 | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
Reads MO information from a text file Note that the MO ordering in the external file may not be the same as in MPQC For example, irreducible representations may be ordered differently in different programs Thus MOs will be reordered to be consistent with MPQC rules, and a map from the native to MPQC representation will be provided so that other files produced by the external program can be interpreted.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/extern/moinfo.h