sc::PsiHSOSHF Class Reference
PsiHSOSHF is a concrete implementation of Psi ROHF wave function. More...
#include <chemistry/qc/psi/psiwfn.h>
Inheritance diagram for sc::PsiHSOSHF:
Public Member Functions | |
| PsiHSOSHF (const Ref< KeyVal > &) | |
| PsiHSOSHF (StateIn &) | |
| void | print (std::ostream &os=ExEnv::out0()) const |
| Print information about the object. | |
| void | write_basic_input (int conv) |
| Writes out Psi input file entries specific to this PsiWavefunction. More... | |
| bool | analytic_gradient_implemented () const |
| must overload this in a derived class if analytic gradient can be computed More... | |
| PsiSCF::RefType | reftype () const |
| Returns the PsiSCF::RefType of this particular Psi SCF wave function. | |
| const RefSCMatrix & | coefs_semicanonical (SpinCase1 s) |
| returns the semicanonical MO coefficients in AO basis More... | |
| const RefDiagSCMatrix & | evals_semicanonical (SpinCase1 s) |
| returns the eigenvalues of semicanonical MOs in AO basis More... | |
 Public Member Functions inherited from sc::PsiSCF | |
| PsiSCF (const Ref< KeyVal > &) | |
| The KeyVal constructor uses all keywords of PsiWavefunction class and the following additional keywords: More... | |
| 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. More... | |
| double | magnetic_moment () const |
Computes the S (or J) magnetic moment of the target state(s), in units of  . More... | |
| void | import_occupations (const Ref< OneBodyWavefunction > &obwfn) |
| imports occupations from obwfn. More... | |
| 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 | 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. | |
| 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 | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| Public Member Functions inherited from sc::PsiWavefunction | |
| PsiWavefunction (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| PsiWavefunction (StateIn &) | |
| void | compute () |
| Recompute at least the results that have compute true and are not already computed. More... | |
| int | nirrep () const |
| Ref< PsiExEnv > | exenv () const |
| Return an associated PsiExEnv object. | |
| Ref< PsiInput > | get_psi_input () const |
| Return an associated PsiInput object. | |
| double | nuclear_repulsion_energy () |
| return Psi3 nuclear repulsion energy | |
| Public Member Functions inherited from sc::Wavefunction | |
| Wavefunction (StateIn &) | |
| Wavefunction (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| 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... | |
| double | density (const SCVector3 &) |
| double | density_gradient (const SCVector3 &, double *) |
| double | natural_orbital (const SCVector3 &r, int iorb) |
| double | natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0) |
| double | orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs) |
| void | orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values) |
| double | orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) |
| double | total_charge () const |
| Returns the total charge of the system. | |
| virtual RefSCMatrix | natural_orbitals () |
| Returns the natural orbitals, in SO basis. | |
| virtual RefDiagSCMatrix | natural_density () |
| Returns the natural density (a diagonal matrix). | |
| int | spin_polarized () |
| Return 1 if the magnetic moment != 0. | |
| int | dk () const |
| Returns the level the of the Douglas-Kroll approximation. | |
| virtual RefSymmSCMatrix | alpha_ao_density () |
| Return alpha electron densities in the AO basis. | |
| virtual RefSymmSCMatrix | beta_ao_density () |
| Return beta electron densities in the AO basis. | |
| virtual RefSCMatrix | nao (double *atom_charges=0) |
| returns the ao to nao transformation matrix | |
| virtual RefSymmSCMatrix | overlap () |
| Returns the SO overlap matrix. | |
| virtual RefSymmSCMatrix | core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0) |
| Returns the SO core Hamiltonian in the given basis and momentum basis. More... | |
| virtual RefSymmSCMatrix | core_hamiltonian () |
| Returns the SO core Hamiltonian. | |
| RefSymmSCMatrix | core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas) |
| void | nuclear_repulsion_energy_gradient (double *g) |
| Computes the nuclear repulsion gradient. More... | |
| virtual void | nuclear_repulsion_energy_gradient (double **g) |
| Computes the nuclear repulsion gradient. More... | |
| RefSCDimension | ao_dimension () |
| Atomic orbital dimension. | |
| RefSCDimension | so_dimension () |
| Symmetry adapted orbital dimension. | |
| RefSCDimension | oso_dimension () |
| Orthogonalized symmetry adapted orbital dimension. | |
| Ref< SCMatrixKit > | basis_matrixkit () |
| Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices. | |
| Ref< Molecule > | molecule () const |
| Returns the Molecule. | |
| Ref< GaussianBasisSet > | basis () const |
| Returns the basis set. | |
| Ref< GaussianBasisSet > | momentum_basis () const |
| Returns the basis used for p^2 in the DK correction. | |
| Ref< GaussianBasisSet > | atom_basis () const |
| Returns the basis set describing the nuclear charge distributions. | |
| const double * | atom_basis_coef () const |
| Returns the coefficients of the nuclear charge distribution basis functions. | |
| Ref< Integral > | integral () |
| Returns the integral evaluator. | |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| RefSCMatrix | so_to_orthog_so () |
| Returns a matrix which does the default transform from SO's to orthogonal SO's. More... | |
| RefSCMatrix | so_to_orthog_so_inverse () |
| Returns the inverse of the transformation returned by so_to_orthog_so. | |
| OverlapOrthog::OrthogMethod | orthog_method () const |
| Returns the orthogonalization method. | |
| virtual void | set_orthog_method (const OverlapOrthog::OrthogMethod &) |
| (Re)Sets the orthogonalization method and makes this obsolete. More... | |
| double | lindep_tol () const |
| Returns the tolerance for linear dependencies. | |
| void | set_lindep_tol (double) |
| Re(Sets) the tolerance for linear dependencies. | |
| void | obsolete () |
| Marks all results as being out of date. More... | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print information about the object. | |
| void | writeorbitals () |
| output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class. | |
| Public Member Functions inherited from sc::MolecularEnergy | |
| MolecularEnergy (const MolecularEnergy &) | |
| MolecularEnergy (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| MolecularEnergy (StateIn &) | |
| void | set_checkpoint () |
| Set up checkpointing. | |
| void | set_checkpoint_file (const char *) |
| void | set_checkpoint_freq (int freq) |
| bool | if_to_checkpoint () const |
| Check if need to checkpoint. | |
| const char * | checkpoint_file () const |
| int | checkpoint_freq () const |
| MolecularEnergy & | operator= (const MolecularEnergy &) |
| virtual double | energy () |
| A wrapper around value();. | |
| virtual RefSCDimension | moldim () const |
| void | guess_hessian (RefSymmSCMatrix &) |
| Compute a quick, approximate hessian. | |
| RefSymmSCMatrix | inverse_hessian (RefSymmSCMatrix &) |
| int | gradient_implemented () const |
| Reports whether gradient is implemented either analytically or using MolecularGradient object. More... | |
| int | hessian_implemented () const |
| Reports whether hessian is implemented either analytically or using MolecularHessian object. More... | |
| void | set_desired_gradient_accuracy (double acc) |
| These functions overload their Function counterparts. More... | |
| void | set_desired_hessian_accuracy (double acc) |
| void | set_molhess (const Ref< MolecularHessian > &molhess) |
| Use this function to provide MolecularHessian object that will be used to compute hessian. More... | |
| const Ref< MolecularHessian > & | molhess () const |
| RefSymmSCMatrix | hessian () |
| Will throw if hessian_implemented() returns 0. | |
| void | set_molgrad (const Ref< MolecularGradient > &molgrad) |
| Use this function to provide MolecularGradient object that will be used to compute gradient. More... | |
| const Ref< MolecularGradient > & | molgrad () const |
| RefSCVector | gradient () |
| Will throw if gradient_implemented() returns 0. | |
| void | set_x (const RefSCVector &) |
| Set and retrieve the coordinate values. | |
| RefSCVector | get_cartesian_x () |
| Return the cartesian coordinates. | |
| RefSCVector | get_cartesian_gradient () |
| Return the cartesian gradient. | |
| RefSymmSCMatrix | get_cartesian_hessian () |
| Return the cartesian hessian. | |
| Ref< MolecularCoor > | molecularcoor () |
| Ref< NonlinearTransform > | change_coordinates () |
| An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More... | |
| virtual void | purge () |
| This function purges any caches of data in MolecularEnergy. More... | |
| const RefSCVector & | electric_field () const |
| returns the electric field vector | |
| void | print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const |
| Nicely print n x 3 data that are stored in a vector. | |
| void | print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const |
| void | print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const |
| Public Member Functions inherited from sc::Function | |
| int | gradient_needed () const |
| int | do_gradient (int) |
| virtual double | actual_gradient_accuracy () const |
| virtual double | desired_gradient_accuracy () const |
| AccResultRefSCVector & | gradient_result () |
| int | hessian_needed () const |
| int | do_hessian (int) |
| virtual double | actual_hessian_accuracy () const |
| virtual double | desired_hessian_accuracy () const |
| AccResultRefSymmSCMatrix & | hessian_result () |
| virtual bool | desired_value_accuracy_set_to_default () const |
| virtual bool | desired_gradient_accuracy_set_to_default () const |
| virtual bool | desired_hessian_accuracy_set_to_default () const |
| RefSCVector | get_x () const |
| const RefSCVector & | get_x_no_copy () const |
| void | print_desired_accuracy (std::ostream &=ExEnv::out0()) const |
| similar to print(), but only prins desired accuracies | |
| virtual bool | throw_if_tolerance_exceeded () const |
| Overridden Compute member. | |
| Function () | |
| Function (StateIn &) | |
| Function (const Function &) | |
| Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) | |
| The keyval constructor reads the following keywords: More... | |
| virtual | ~Function () |
| Function & | operator= (const Function &) |
| Ref< SCMatrixKit > | matrixkit () const |
| Return the SCMatrixKit used to construct vectors and matrices. | |
| RefSCDimension | dimension () const |
| Return the SCDimension of the problem. | |
| virtual double | value () |
| Return the value of the function. | |
| int | value_needed () const |
| Returns nonzero if the current value is not up-to-date. | |
| int | do_value (int) |
| If passed a nonzero number, compute the value the next time compute() is called. More... | |
| AccResultdouble & | value_result () |
| virtual void | set_desired_value_accuracy (double) |
| Set the accuracy to which the value is to be computed. | |
| virtual double | actual_value_accuracy () const |
| Return the accuracy with which the value has been computed. | |
| virtual double | desired_value_accuracy () const |
| Return the accuracy with which the value is to be computed. | |
| 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... | |
Protected Member Functions | |
| void | write_input (int conv) |
| Prepares a complete Psi input file. The input file is assumed to have been opened. | |
| Protected Member Functions inherited from sc::PsiWavefunction | |
| std::vector< unsigned int > | read_occ (const Ref< KeyVal > &keyval, const char *name, size_t nirrep) |
| int | debug () const |
| return the debug level | |
| Protected Member Functions inherited from sc::Wavefunction | |
| double | min_orthog_res () |
| double | max_orthog_res () |
| void | copy_orthog_info (const Ref< Wavefunction > &) |
| Protected Member Functions inherited from sc::MolecularEnergy | |
| void | failure (const char *) |
| virtual void | set_energy (double) |
| This is just a wrapper around set_value(). | |
| virtual void | set_gradient (RefSCVector &) |
| These are passed gradients and hessian in cartesian coordinates. More... | |
| virtual void | set_hessian (RefSymmSCMatrix &) |
| void | x_to_molecule () |
| void | molecule_to_x () |
| virtual bool | analytic_hessian_implemented () const |
| must overload this in a derived class if analytic hessian can be computed More... | |
| Protected Member Functions inherited from sc::Function | |
| virtual void | set_value (double) |
| virtual void | set_matrixkit (const Ref< SCMatrixKit > &) |
| Set the SCMatrixKit that should be used to construct the requisite vectors and matrices. | |
| virtual void | set_dimension (const RefSCDimension &) |
| virtual void | set_actual_value_accuracy (double) |
| virtual void | set_actual_gradient_accuracy (double) |
| virtual void | set_actual_hessian_accuracy (double) |
| RefSCVector & | get_x_reference () |
| Get read/write access to the coordinates for modification. | |
| void | do_change_coordinates (const Ref< NonlinearTransform > &) |
| Change the coordinate system and apply the given transform to intermediates matrices and vectors. | |
| 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 &) |
Additional Inherited Members | |
| Public Types inherited from sc::PsiSCF | |
| enum | RefType { rhf, hsoshf, uhf } |
| Static Public Member Functions inherited from sc::PsiWavefunction | |
| static Integral::CartesianOrdering | cartesian_ordering () |
| returns the Psi3 convention for the ordering of the cartesian functions | |
| Static Public Member Functions inherited from sc::Wavefunction | |
| static void | orbitals (const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values) |
| 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) |
| Static Protected Member Functions inherited from sc::PsiSCF | |
| static double | guess_acc_ratio () |
| how much lower is the desired accuracy of the guess? | |
| Protected Attributes inherited from sc::PsiSCF | |
| 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 | |
| Protected Attributes inherited from sc::PsiWavefunction | |
| Ref< PsiWavefunction > | prerequisite_ |
| int | nirrep_ |
| size_t | memory_ |
| char * | memory_str_ |
| bool | compute_1rdm_ |
| char * | dertype_ |
| Protected Attributes inherited from sc::Wavefunction | |
| ResultRefSCMatrix | natural_orbitals_ |
| ResultRefDiagSCMatrix | natural_density_ |
| Ref< GaussianBasisSet > | gbs_ |
| int | debug_ |
| Protected Attributes inherited from sc::MolecularEnergy | |
| Ref< PointGroup > | initial_pg_ |
| int | print_molecule_when_changed_ |
| Protected Attributes inherited from sc::Function | |
| Ref< SCMatrixKit > | matrixkit_ |
| Used to construct new matrices. | |
| RefSCVector | x_ |
| The variables. | |
| RefSCDimension | dim_ |
| The dimension of x_. | |
| AccResultdouble | value_ |
| The value of the function at x_. | |
| AccResultRefSCVector | gradient_ |
| The gradient at x_. | |
| AccResultRefSymmSCMatrix | hessian_ |
| The hessian at x_. | |
| bool | desired_value_accuracy_set_to_default_ |
| bool | desired_gradient_accuracy_set_to_default_ |
| bool | desired_hessian_accuracy_set_to_default_ |
| bool | throw_if_tolerance_exceeded_ |
| Static Protected Attributes inherited from sc::PsiSCF | |
| static const int | default_maxiter = 200 |
Detailed Description
PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Member Function Documentation
◆ analytic_gradient_implemented()
|
inlinevirtual |
must overload this in a derived class if analytic gradient can be computed
- Returns
- true (analytic gradient is available) or false (analytic gradient is not available, default)
Reimplemented from sc::MolecularEnergy.
◆ coefs_semicanonical()
| const RefSCMatrix& sc::PsiHSOSHF::coefs_semicanonical | ( | SpinCase1 | s | ) |
returns the semicanonical MO coefficients in AO basis
- See also
- semicanonical
◆ evals_semicanonical()
| const RefDiagSCMatrix& sc::PsiHSOSHF::evals_semicanonical | ( | SpinCase1 | s | ) |
returns the eigenvalues of semicanonical MOs in AO basis
- See also
- semicanonical
◆ write_basic_input()
|
virtual |
Writes out Psi input file entries specific to this PsiWavefunction.
The input file is assumed to have been opened.
Reimplemented from sc::PsiWavefunction.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/psi/psiwfn.h