A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More...
#include <obwfn.h>
Inheritance diagram for sc::OneBodyWavefunction:
Collaboration diagram for sc::OneBodyWavefunction:
Public Member Functions | |
| OneBodyWavefunction (StateIn &) | |
| OneBodyWavefunction (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... | |
| int | nelectron () |
| Returns the number of electrons. | |
| void | set_desired_value_accuracy (double eps) |
| Overload of Function::set_desired_value_accuracy(). More... | |
| RefSCMatrix | mo_to_orthog_so () |
| / Returns the SO to MO transformation matrix. More... | |
| RefSCMatrix | eigenvectors () |
| Deprecated. More... | |
| virtual RefSCMatrix | oso_eigenvectors ()=0 |
| Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. | |
| virtual RefDiagSCMatrix | eigenvalues ()=0 |
| Returns the MO basis eigenvalues. | |
| virtual double | occupation (int irrep, int vectornum)=0 |
| Returns the occupation. More... | |
| double | occupation (int vectornum) |
| Returns the occupation. More... | |
| virtual int | spin_unrestricted ()=0 |
| Return 1 if the alpha orbitals are not equal to the beta orbitals. | |
| virtual double | alpha_occupation (int irrep, int vectornum) |
| Returns the alpha occupation. More... | |
| virtual double | beta_occupation (int irrep, int vectornum) |
| Returns the beta occupation. More... | |
| double | alpha_occupation (int vectornum) |
| Returns the alpha occupation. More... | |
| double | beta_occupation (int vectornum) |
| Returns the beta occupation. More... | |
| virtual RefSCMatrix | oso_alpha_eigenvectors () |
| virtual RefSCMatrix | oso_beta_eigenvectors () |
| virtual RefSCMatrix | alpha_eigenvectors () |
| virtual RefSCMatrix | beta_eigenvectors () |
| virtual RefDiagSCMatrix | alpha_eigenvalues () |
| virtual RefDiagSCMatrix | beta_eigenvalues () |
| virtual RefDiagSCMatrix | projected_eigenvalues (const Ref< OneBodyWavefunction > &, int alp=1) |
| virtual RefSCMatrix | projected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp=1) |
| Projects the density into the current basis set. More... | |
| virtual RefSCMatrix | hcore_guess () |
| Return a guess vector. More... | |
| virtual RefSCMatrix | hcore_guess (RefDiagSCMatrix &val) |
| Return a guess vector and the eigenvalues. More... | |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| double | orbital (const SCVector3 &r, int iorb) |
| double | orbital_density (const SCVector3 &r, int iorb, double *orbval=0) |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the object. | |
 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) |
| double | orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) |
| double | charge () |
| Returns the charge. | |
| virtual RefSymmSCMatrix | density ()=0 |
| Returns the SO density. | |
| virtual RefSymmSCMatrix | ao_density () |
| Returns the AO density. | |
| virtual RefSCMatrix | natural_orbitals () |
| Returns the natural orbitals. | |
| virtual RefDiagSCMatrix | natural_density () |
| Returns the natural density (a diagonal matrix). | |
| virtual int | spin_polarized ()=0 |
| Return 1 if the alpha density is not equal to the beta density. | |
| virtual RefSymmSCMatrix | alpha_density () |
| Return alpha electron densities in the SO basis. | |
| virtual RefSymmSCMatrix | beta_density () |
| Return beta electron densities in the SO basis. | |
| 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 () |
| Returns the SO core Hamiltonian. | |
| virtual double | nuclear_repulsion_energy () |
| Returns the nuclear repulsion energy. More... | |
| 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 > | 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. | |
| void | set_orthog_method (const OverlapOrthog::OrthogMethod &) |
| (Re)Sets the orthogonalization method and makes this obsolete | |
| 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. | |
| 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 &) |
| RefSymmSCMatrix | hessian () |
| If a molecule hessian object is given, it will be used to provide a hessian. | |
| int | hessian_implemented () const |
| 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... | |
| 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 | |
| virtual RefSCVector | gradient () |
| int | gradient_needed () const |
| int | do_gradient (int) |
| virtual void | set_desired_gradient_accuracy (double) |
| virtual double | actual_gradient_accuracy () const |
| virtual double | desired_gradient_accuracy () const |
| AccResultRefSCVector & | gradient_result () |
| int | hessian_needed () const |
| int | do_hessian (int) |
| virtual void | set_desired_hessian_accuracy (double) |
| virtual double | actual_hessian_accuracy () const |
| virtual double | desired_hessian_accuracy () const |
| AccResultRefSymmSCMatrix & | hessian_result () |
| virtual int | value_implemented () const |
| Information about the availability of values, gradients, and hessians. | |
| virtual int | gradient_implemented () const |
| RefSCVector | get_x () const |
| const RefSCVector & | get_x_no_copy () const |
| 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 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 throw () |
| 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. | |
| Public Member Functions inherited from sc::RefCount | |
| 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... | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
| Public Member Functions inherited from sc::Identity | |
| Identifier | identifier () |
| Return the Identifier for this argument. More... | |
Protected Member Functions | |
| void | init_sym_info () |
| int | form_occupations (int *&newocc, const int *oldocc) |
| 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 () |
| 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 &) |
| Protected Member Functions inherited from sc::Compute | |
| virtual void | compute ()=0 |
| Recompute at least the results that have compute true and are not already computed. More... | |
Protected Attributes | |
| ResultRefSymmSCMatrix | density_ |
| AccResultRefSCMatrix | oso_eigenvectors_ |
| AccResultRefDiagSCMatrix | eigenvalues_ |
| int | nirrep_ |
| int * | nvecperirrep_ |
| double * | occupations_ |
| double * | alpha_occupations_ |
| double * | beta_occupations_ |
| Protected Attributes inherited from sc::Wavefunction | |
| 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_. | |
Additional Inherited Members | |
| 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) |
Detailed Description
A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
Constructor & Destructor Documentation
◆ OneBodyWavefunction()
The KeyVal constructor.
eigenvector_accuracyGives the accuracy to which eigenvectors are initially computed. The default 1.0e-7. Accuracies are usually adjusted as needed anyway, so it should not be necessary to change this.
Member Function Documentation
◆ alpha_occupation() [1/2]
|
virtual |
Returns the alpha occupation.
The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.
◆ alpha_occupation() [2/2]
| double sc::OneBodyWavefunction::alpha_occupation | ( | int | vectornum | ) |
Returns the alpha occupation.
The vector number in the MO basis is given as an argument.
◆ beta_occupation() [1/2]
|
virtual |
Returns the beta occupation.
The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.
◆ beta_occupation() [2/2]
| double sc::OneBodyWavefunction::beta_occupation | ( | int | vectornum | ) |
Returns the beta occupation.
The vector number in the MO basis is given as an argument.
◆ eigenvectors()
| RefSCMatrix sc::OneBodyWavefunction::eigenvectors | ( | ) |
Deprecated.
Use so_to_mo().t() instead.
◆ hcore_guess() [1/2]
|
virtual |
Return a guess vector.
The guess transforms the orthogonal SO basis to the MO basis.
◆ hcore_guess() [2/2]
|
virtual |
Return a guess vector and the eigenvalues.
The guess ransforms the orthogonal SO basis to the MO basis. Storage for the eigenvalues will be allocated.
◆ mo_to_orthog_so()
| RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so | ( | ) |
/ Returns the SO to MO transformation matrix.
RefSCMatrix so_to_mo(); / Returns the orthogonal-SO to MO transformation matrix. RefSCMatrix orthog_so_to_mo(); / Returns the MO to SO transformation matrix. RefSCMatrix mo_to_so(); /** Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as oso_eigenvectors().
◆ occupation() [1/2]
|
pure virtual |
Returns the occupation.
The irreducible representation and the vector number within that representation are given as arguments.
Implemented in sc::UnrestrictedSCF, sc::HCoreWfn, sc::HSOSSCF, sc::CLSCF, sc::ExtendedHuckelWfn, sc::TCSCF, and sc::OSSSCF.
◆ occupation() [2/2]
| double sc::OneBodyWavefunction::occupation | ( | int | vectornum | ) |
Returns the occupation.
The vector number in the MO basis is given as an argument.
◆ projected_eigenvectors()
|
virtual |
Projects the density into the current basis set.
Returns an orthogonalized SO to MO transformation with the orbitals.
◆ save_data_state()
|
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::MolecularEnergy.
Reimplemented in sc::HCoreWfn.
◆ set_desired_value_accuracy()
|
virtual |
Overload of Function::set_desired_value_accuracy().
Must update accuracy of the eigenvectors and the eigenvalues
Reimplemented from sc::Function.
The documentation for this class was generated from the following file: