|PsiWavefunction (const Ref< KeyVal > &)|
|The KeyVal constructor. |
|PsiWavefunction (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. |
|virtual void||write_basic_input (int conv)|
|Writes out Psi input file entries specific to this PsiWavefunction. |
|Recompute at least the results that have compute true and are not already computed. |
|void||print (std::ostream &o=ExEnv::out0()) const|
|Print information about the object. |
|int||nirrep () const|
|virtual RefSymmSCMatrix||density ()|
|Returns the SO density. |
|virtual RefSymmSCMatrix||mo_density (SpinCase1 spin=AnySpinCase1)=0|
|Returns the MO basis density (blocked by symmetry) |
|Ref< PsiExEnv >||exenv () const|
|Return an associated PsiExEnv object. |
|Ref< PsiInput >||get_psi_input () const|
|Return an associated PsiInput object. |
< unsigned int, unsigned int > >
|Returns a map from shells in Psi3 basis to std::pair<shell,contraction> in MPQC basis (note that Psi3 does not handle general contractions) |
|std::vector< unsigned int >||ao_map ()|
|Returns a map from AO in Psi3 basis to AO in MPQC basis. |
|return Psi3 nuclear repulsion energy |
|Marks all results as being out of date. |
|Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. |
|static Integral::CartesianOrdering||cartesian_ordering ()|
|returns the Psi3 convention for the ordering of the cartesian functions |
|virtual void||write_input (int conv)=0|
|Prepares a complete Psi input file. The input file is assumed to have been opened. |
|std::vector< unsigned int >||read_occ (const Ref< KeyVal > &keyval, const char *name, size_t nirrep)|
|int||debug () const|
|return the debug level |
|Ref< PsiWavefunction >||prerequisite_|
PsiWavefunction is an abstract base for all Psi wave functions.
The KeyVal constructor.
Specifies a PsiWavefunction object whose compute() function will be called before calling compute() function of this object. This may be necessary to create a necessary "state" for computing this object (e.g. produce a set of orbitals, etc.). If this object exists, then the state of Psi will be maximally preserved, e.g. "input" will not be run, etc. The default is a null object.
Specifies a PsiExEnv object. There is no default.
This integer specifies the amount of memory (in bytes) for Psi to use. The default is 32000000.
This integer can be used to produce output for debugging. The default is 0.
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::Wavefunction.
Reimplemented in sc::PsiCorrWavefunction_PT2R12, sc::PsiSCF, sc::PsiCorrWavefunction, sc::PsiCC3, sc::PsiRASSCF, sc::PsiCC2, sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiCC3_PT2R12, sc::PsiCCSD_PT2R12T, sc::PsiCC, sc::PsiCCSD_PT2R12, sc::PsiCC_PT2R12, and sc::PsiRASCI.
|virtual void sc::PsiWavefunction::write_basic_input||(||int||conv||)||