sc::DFCLHF Class Reference
DFCLHF is a specialization of CLHF that uses a density-fitting FockBuild class for computing fock matrices. More...
#include <chemistry/qc/scf/fbclhf.h>
Inheritance diagram for sc::DFCLHF:
Public Member Functions | |
| DFCLHF (StateIn &) | |
| DFCLHF (const Ref< KeyVal > &) | |
| Accepts all keywords of CLHF class + the following keywords: 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... | |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the object. | |
| const Ref< WavefunctionWorld > & | world () const |
| Ref< DensityFittingInfo > | dfinfo () const |
| return the DensityFittingInfo object used to implement compute() this is important to be able to reconstruct the Fock matrix | |
 Public Member Functions inherited from sc::CLHF | |
| CLHF (StateIn &) | |
| CLHF (const Ref< KeyVal > &) | |
| void | two_body_energy (double &ec, double &ex) |
| int | value_implemented () const |
| Public Member Functions inherited from sc::CLSCF | |
| CLSCF (StateIn &) | |
| CLSCF (const Ref< KeyVal > &) | |
| The KeyVal constructor accepts all keywords of SCF, plus the following additional keywords: More... | |
| double | occupation (int irrep, int vectornum) |
| Returns the occupation. More... | |
| int | n_fock_matrices () const |
| RefSymmSCMatrix | fock (int i) |
| Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT). More... | |
| RefSymmSCMatrix | effective_fock () |
| Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT). | |
| RefSymmSCMatrix | density () |
| Returns the SO density. | |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| double | magnetic_moment () const |
| returns 0 | |
| Public Member Functions inherited from sc::SCF | |
| SCF (StateIn &) | |
| SCF (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... | |
| RefSCMatrix | oso_eigenvectors () |
| Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. | |
| RefDiagSCMatrix | eigenvalues () |
| Returns the MO basis eigenvalues. | |
| int | spin_unrestricted () |
| Return 1 if the alpha orbitals are not equal to the beta orbitals. | |
| virtual double | one_body_energy () |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| void | obsolete () |
| Marks all results as being out of date. More... | |
| void | purge () |
| This function purges any caches of data in MolecularEnergy. More... | |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the object. | |
| Public Member Functions inherited from sc::OneBodyWavefunction | |
| 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... | |
| double | occupation (int vectornum) |
| Returns the occupation. More... | |
| 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 > &guess_wfn, int alp=1) |
Imports the eigenvalues of guess_wfn. More... | |
| virtual RefSCMatrix | projected_eigenvectors (const Ref< OneBodyWavefunction > &guess_wfn, int alp=1) |
Projects the density (not eigenvalues) of guess_wfn 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) |
| returns the value of MO iorb at point r. To compute several MOs at several points use orbitals() instead | |
| void | orbitals (const std::vector< SCVector3 > &r, std::vector< double > &values, unsigned int first, unsigned int last, bool energy_ordered=false) |
| computes values of MOs in range [first,last] at points r and store them in an array values More... | |
| 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) |
| 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 RefSymmSCMatrix | ao_density () |
| Returns the AO density. | |
| 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_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_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) |
| 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 > | 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... | |
| 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 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 | ao_fock (double accuracy) |
| void | reset_density () |
| Protected Member Functions inherited from sc::CLHF | |
| void | two_body_deriv (double *) |
| bool | analytic_gradient_implemented () const |
| must overload this in a derived class if analytic gradient can be computed More... | |
| Protected Member Functions inherited from sc::CLSCF | |
| void | set_occupations (const RefDiagSCMatrix &evals) |
| void | init_vector () |
| void | done_vector () |
| double | new_density () |
| double | scf_energy () |
| Ref< SCExtrapData > | initial_extrap_data () |
| Ref< SCExtrapData > | extrap_data () |
| void | init_gradient () |
| void | done_gradient () |
| RefSymmSCMatrix | lagrangian () |
| RefSymmSCMatrix | gradient_density () |
| void | init_hessian () |
| void | done_hessian () |
| void | two_body_deriv_hf (double *grad, double exchange_fraction) |
| Protected Member Functions inherited from sc::SCF | |
| virtual void | init_threads () |
| virtual void | done_threads () |
| virtual void | compute () |
| Recompute at least the results that have compute true and are not already computed. More... | |
| virtual double | compute_vector (double &, double enuclear) |
| virtual Ref< SCExtrapError > | extrap_error () |
| virtual void | compute_gradient (const RefSCVector &) |
| virtual void | compute_hessian (const RefSymmSCMatrix &) |
| virtual void | savestate_iter (int) |
| virtual void | savestate_to_file (const std::string &filename) |
| signed char * | init_pmax (double *) |
| RefSymmSCMatrix | get_local_data (const RefSymmSCMatrix &, double *&, Access) |
| virtual void | initial_vector () |
| virtual void | obsolete_vector () |
| Obsolete scf vector so that next call to initial_vector() will cause recomputation. | |
| void | init_mem (int) |
| void | so_density (const RefSymmSCMatrix &d, double occ, int alp=1) |
| int * | read_occ (const Ref< KeyVal > &, const char *name, int nirrep) |
| Protected Member Functions inherited from sc::OneBodyWavefunction | |
| 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 () |
| 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 | |
| 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) |
| Protected Types inherited from sc::SCF | |
| enum | Access { Read, Write, Accum } |
| Static Protected Member Functions inherited from sc::SCF | |
| static double | guess_acc_ratio () |
| how much lower is the desired accuracy of the guess? | |
| static void | iter_print (int iter, double energy, double delta, double walltime, std::ostream &os=ExEnv::out0()) |
| prints iteration log | |
| Protected Attributes inherited from sc::CLSCF | |
| Ref< PointGroup > | most_recent_pg_ |
| int | user_occupations_ |
| int | tndocc_ |
| int | nirrep_ |
| int * | initial_ndocc_ |
| int * | ndocc_ |
| ResultRefSymmSCMatrix | cl_fock_ |
| RefSymmSCMatrix | cl_dens_ |
| RefSymmSCMatrix | cl_dens_diff_ |
| RefSymmSCMatrix | cl_gmat_ |
| Protected Attributes inherited from sc::SCF | |
| int | compute_guess_ |
| RefDiagSCMatrix | current_evals_ |
| int | keep_guess_wfn_ |
| Ref< OneBodyWavefunction > | guess_wfn_ |
| int | always_use_guess_wfn_ |
| Ref< SelfConsistentExtrapolation > | extrap_ |
| Ref< AccumH > | accumdih_ |
| Ref< AccumH > | accumddh_ |
| int | maxiter_ |
| int | miniter_ |
| int | dens_reset_freq_ |
| int | reset_occ_ |
| size_t | storage_ |
| int | print_all_evals_ |
| int | print_occ_evals_ |
| bool | fake_scf_convergence_after_fock_build_ |
| int | fake_scf_convergence_after_n_iter_ |
| double | level_shift_ |
| Ref< MessageGrp > | scf_grp_ |
| Ref< ThreadGrp > | threadgrp_ |
| int | local_ |
| int | local_dens_ |
| Ref< TwoBodyInt > * | tbis_ |
| std::string | previous_savestate_file_ |
| RefSCMatrix | oso_scf_vector_ |
| RefSCMatrix | oso_scf_vector_beta_ |
| RefSymmSCMatrix | hcore_ |
| Protected Attributes inherited from sc::OneBodyWavefunction | |
| 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 | |
| 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_ |
Detailed Description
DFCLHF is a specialization of CLHF that uses a density-fitting FockBuild class for computing fock matrices.
Constructor & Destructor Documentation
◆ DFCLHF()
Accepts all keywords of CLHF class + the following keywords:
| Keyword | Type | Default | Description |
world | WavefunctionWorld | see notes | the WavefunctionWorld object that this wave function belongs to. If not given, this object will live in its own WavefunctionWorld. It is recommended then that correlated Wavefunction objects that use this as a reference provide their own worlds to this. |
N.B. density_reset_freq is ignored by this method – full Fock matrix is always constructed.
Member Function Documentation
◆ save_data_state()
|
virtual |
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/scf/fbclhf.h