PsiSCF is an abstract base for all Psi SCF wave functions. More...
#include <chemistry/qc/psi/psiwfn.h>
Public Types | |
| enum | RefType { rhf, hsoshf, uhf } |
Public Member Functions | |
| PsiSCF (const Ref< KeyVal > &) | |
| The KeyVal constructor uses all keywords of PsiWavefunction class and the following additional keywords: | |
| PsiSCF (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. | |
| void | import_occupations (const Ref< OneBodyWavefunction > &obwfn) |
| imports occupations from obwfn. | |
| virtual PsiSCF::RefType | reftype () const =0 |
| Returns the PsiSCF::RefType of this particular Psi SCF wave function. | |
| virtual const RefDiagSCMatrix & | evals (SpinCase1 spin=AnySpinCase1) |
| Returns the eigenvalues matrix. | |
| virtual const RefSCMatrix & | coefs (SpinCase1 spin=AnySpinCase1) |
| Returns the coefficient matrix in AO basis. | |
| const std::vector< unsigned int > & | occpi (SpinCase1 S) |
| Number of occupied orbitals of spin S per irrep. | |
| const std::vector< unsigned int > & | uoccpi (SpinCase1 S) |
| Number of unoccupied orbitals of spin S per irrep. | |
| const std::vector< unsigned int > & | mopi () |
| Number of orbitals per irrep. | |
| const Ref< OrbitalSpace > & | orbs_sb (SpinCase1 spin) |
| symmetry-blocked space | |
| int | nelectron () |
| Number of electrons. | |
| double | occupation (int mo) |
| Returns the total occupation for orbital mo. | |
| double | alpha_occupation (int mo) |
| Returns the occupation for alpha orbitals. | |
| double | beta_occupation (int mo) |
| Returns the occupation for beta orbitals. | |
| RefSymmSCMatrix | ao_density (SpinCase1) |
| AO-basis densities. | |
| RefSymmSCMatrix | ao_density () |
| Returns the AO density. | |
| RefSymmSCMatrix | mo_density (SpinCase1 spin=AnySpinCase1) |
| MO-basis density. | |
| unsigned int | nmo () |
| number of MOs | |
| unsigned int | nocc (SpinCase1 spin) |
| number of occupied MOs of spin | |
| unsigned int | multiplicity () const |
| spin multiplicity | |
| void | obsolete () |
| Marks all results as being out of date. | |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| RefSymmSCMatrix | density () |
| Returns the SO density. | |
| RefSymmSCMatrix | alpha_density () |
| Return alpha electron densities in the SO basis. | |
| RefSymmSCMatrix | beta_density () |
| Return beta electron densities in the SO basis. | |
Static Protected Member Functions | |
| static double | guess_acc_ratio () |
| how much lower is the desired accuracy of the guess? | |
Protected Attributes | |
| std::vector< unsigned int > | docc_ |
| std::vector< unsigned int > | socc_ |
| int | multp_ |
| int | charge_ |
| int | maxiter_ |
| double | diisdamp_ |
| double | levelshift_ |
| bool | diis_ |
| Ref< OneBodyWavefunction > | guess_wfn_ |
| guess wave function is only used to get the occupations | |
Static Protected Attributes | |
| static const int | default_maxiter = 200 |
Friends | |
| void | PsiCorrWavefunction::compute () |
Detailed Description
Constructor & Destructor Documentation
| sc::PsiSCF::PsiSCF | ( | const Ref< KeyVal > & | ) |
The KeyVal constructor uses all keywords of PsiWavefunction class and the following additional keywords:
guess_wavefunctionThis specifies the initial guess for the solution to the SCF equations. This can be either a OneBodyWavefunction object or the name of file that contains the saved state of a OneBodyWavefunction object. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess.
Member Function Documentation
| void sc::PsiSCF::import_occupations | ( | const Ref< OneBodyWavefunction > & | obwfn | ) |
imports occupations from obwfn.
Will throw if docc_ and socc_ had been initialized and do not match obwfn.
| void sc::PsiSCF::obsolete | ( | ) | [virtual] |
Marks all results as being out of date.
Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::PsiWavefunction.
| void sc::PsiSCF::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::PsiWavefunction.
| void sc::PsiSCF::symmetry_changed | ( | ) | [virtual] |
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::PsiWavefunction.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/psi/psiwfn.h