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sc::Wavefunction(3) MPQC sc::Wavefunction(3) NAME sc::Wavefunction - A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. SYNOPSIS #include <wfn.h> Inherits sc::MolecularEnergy. Inherited by sc::MBPT2, sc::OneBodyWavefunction, and sc::PsiWavefunction. Public Member Functions Wavefunction (StateIn &) Wavefunction (const Ref< KeyVal > &) The KeyVal constructor. 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. 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 int nelectron ()=0 Returns the number of electrons. 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. void nuclear_repulsion_energy_gradient (double *g) Computes the nuclear repulsion gradient. virtual void nuclear_repulsion_energy_gradient (double **g) Computes the nuclear repulsion gradient. 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. 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. 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. MolecularEnergy (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 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 Ref< Molecule > molecule () const 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 () virtual void symmetry_changed () Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. Ref< NonlinearTransform > change_coordinates () An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. 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 virtual void print (std::ostream &=ExEnv::out0()) const Print information about the object. 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: 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. 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. 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. virtual void save_vbase_state (StateOut &) Save the virtual bases for the object. virtual 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. 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. 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. 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. 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. virtual void obsolete () Marks all results as being out of date. Protected Member Functions 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. 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. 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. Protected Attributes 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. 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 Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. Constructor & Destructor Documentation sc::Wavefunction::Wavefunction (const Ref< KeyVal > &) The KeyVal constructor. basis Specifies a GaussianBasisSet object. There is no default. integral Specifies an Integral object that computes the two electron integrals. The default is a IntegralV3 object. orthog_method This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric. lindep_tol The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8. print_nao This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false. print_npa This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print_nao is true, otherwise it is false. debug This integer can be used to produce output for debugging. The default is 0. Member Function Documentation virtual RefSymmSCMatrix sc::Wavefunction::alpha_density () [virtual] Return alpha electron densities in the SO basis. Reimplemented in sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, and sc::UnrestrictedSCF. virtual RefSymmSCMatrix sc::Wavefunction::beta_density () [virtual] Return beta electron densities in the SO basis. Reimplemented in sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, and sc::UnrestrictedSCF. virtual RefSymmSCMatrix sc::Wavefunction::density () [pure virtual] Returns the SO density. Implemented in sc::CLKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::CLSCF, sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, sc::UnrestrictedSCF, sc::ExtendedHuckelWfn, and sc::HCoreWfn. Ref< Molecule > sc::Wavefunction::molecule () const [virtual] Returns the Molecule. Reimplemented from sc::MolecularEnergy. virtual int sc::Wavefunction::nelectron () [pure virtual] Returns the number of electrons. Implemented in sc::MBPT2, sc::PsiWavefunction, and sc::OneBodyWavefunction. virtual double sc::Wavefunction::nuclear_repulsion_energy () [virtual] Returns the nuclear repulsion energy. This must be used instead of Molecule::nuclear_repulsion_energy() since there may be diffuse atomic charges. virtual void sc::Wavefunction::nuclear_repulsion_energy_gradient (double ** g) [virtual] Computes the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der() since there may be diffuse atomic charges. The gradient, g, is first zeroed. Its dimensions are g[natom][3]. void sc::Wavefunction::nuclear_repulsion_energy_gradient (double * g) Computes the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der() since there may be diffuse atomic charges. The gradient, g, is zeroed and set to x_0, y_0, z_0, x_1, ... . void sc::Wavefunction::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::Compute. void sc::Wavefunction::print (std::ostream & = ExEnv::out0()) const [virtual] Print information about the object. Reimplemented from sc::MolecularEnergy. void sc::Wavefunction::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::MolecularEnergy. RefSCMatrix sc::Wavefunction::so_to_orthog_so () Returns a matrix which does the default transform from SO's to orthogonal SO's. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is SO and the column dimension is ortho SO. An operator $O$ in the ortho SO basis is given by $X O X^T$ where $X$ is the return value of this function. virtual int sc::Wavefunction::spin_polarized () [pure virtual] Return 1 if the alpha density is not equal to the beta density. Implemented in sc::MBPT2, sc::PsiCLHF, sc::PsiHSOSHF, sc::PsiUHF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLSCF, sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, sc::UnrestrictedSCF, sc::ExtendedHuckelWfn, and sc::HCoreWfn. void sc::Wavefunction::symmetry_changed () [virtual] Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. Reimplemented from sc::MolecularEnergy. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::Wavefunction(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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