SCF (const sc::Ref < sc::KeyVal > &kval) SCF KeyValue constructor. virtual size_t nelectron () const override virtual size_t occupation () const TAMatrix MO_eigenvectors (double) TAMatrix MO_eigenvectors () ElemVector MO_eigenvalues (double) ElemVector MO_eigenvalues () ElemTAEigenSystem MO_eigensystem (double) ElemTAEigenSystem MO_eigensystem () TAMatrix & ao_fock (double) TAMatrix & ao_fock () virtual double scf_energy ()=0 Returns an expression to ao_fock matrix. void print (std::ostream &os=sc::ExEnv::out0 ()) const Print information about the object.
Wavefunction (const sc::Ref < sc::KeyVal > &kval) The KeyVal constructor. const sc::Ref < TiledBasisSet > & basis () const const sc::Ref < sc::Integral > & integral () const sc::Ref < sc::Molecule > molecule () const override double total_charge () const virtual double magnetic_moment () const Computes the S (or J) magnetic moment of the target state(s), in units of bool spin_polarized () virtual const TAMatrix & rdm1 ()=0 Returns electron 1-body reduced density matrix (1-RDM) in AO basis. virtual const TAMatrix & rdm1 (sc::SpinCase1 s)=0 Returns expression to the AO density matrix.
virtual const TAMatrix & ao_overlap () Returns the AO overlap. virtual const TAMatrix & ao_hcore () Returns expression to the AO overlap matrix. unsigned debug () const Returns expression to the AO hcore matrix. void obsolete () makes this object obsolete, next call to compute() will recompute void print (std::ostream &os=sc::ExEnv::out0 ()) const Print information about the object.
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 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. int hessian_implemented () const Reports whether hessian is implemented either analytically or using MolecularHessian object. void set_desired_gradient_accuracy (double acc) These functions overload their Function counterparts. 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.
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.
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 () 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. virtual void purge () This function purges any caches of data in MolecularEnergy .
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
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 virtual int value_implemented () 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 (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:
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.
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.
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.
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. size_t identifier () const Return the unique identifier for this object that can be compared for different objects of different types.
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 Return 1 if the object is managed. Otherwise return 0.
compute_ao_fock (double)=0 scf_ao_fock_ () miniter () const maxiter () const set_occupation (unsigned int i)
const sc::Ref < mpqc::World > world () const virtual TAMatrix & ao_density () Returns reference to rdm1_.result_noupdate(), but guarantees nothing about its computed status.
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 () virtual bool analytic_gradient_implemented () const must overload this in a derived class if analytic gradient can be computed virtual bool analytic_hessian_implemented () const must overload this in a derived class if analytic hessian can be computed
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.
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.
RefCount (const RefCount &)
RefCount & operator= (const RefCount &) virtual void compute ()=0 Recompute at least the results that have compute true and are not already computed.
Public Types inherited from mpqc::TA::Wavefunction