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sc::ElectronDensity(3) MPQC sc::ElectronDensity(3) NAME sc::ElectronDensity - This is a Volume that computer the electron density. SYNOPSIS #include <density.h> Inherits sc::Volume. Public Member Functions ElectronDensity (const Ref< KeyVal > &) ElectronDensity (const Ref< Wavefunction > &) virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) Public Member Functions inherited from sc::Volume Volume (const Ref< KeyVal > &) void set_gradient (const SCVector3 &g) void set_gradient (RefSCVector &g) void get_gradient (SCVector3 &g) void set_x (const SCVector3 &x) void set_x (const RefSCVector &x) Set and retrieve the coordinate values. void get_x (SCVector3 &x) virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2)=0 virtual void interpolate (const SCVector3 &p1, const SCVector3 &p2, double value, SCVector3 &result) virtual void solve (const SCVector3 &p, const SCVector3 &grad, double value, SCVector3 &result) 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 () virtual RefSymmSCMatrix hessian () 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 void guess_hessian (RefSymmSCMatrix &) Compute a quick, approximate hessian. virtual RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &) virtual int value_implemented () const Information about the availability of values, gradients, and hessians. virtual int gradient_implemented () const virtual int hessian_implemented () const RefSCVector get_x () const const RefSCVector & get_x_no_copy () const virtual Ref< NonlinearTransform > change_coordinates () An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. virtual void print (std::ostream &=ExEnv::out0()) const Print information about the object. 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 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. 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. Public Member Functions inherited from sc::Compute virtual void obsolete () Marks all results as being out of date. Protected Member Functions virtual void compute () Recompute at least the results that have compute true and are not already computed. Protected Member Functions inherited from sc::Volume double & interpolation_accuracy () virtual void compute ()=0 Recompute at least the results that have compute true and are not already computed. virtual void failure (const char *) Protected Member Functions inherited from sc::Function virtual void set_value (double) virtual void set_hessian (RefSymmSCMatrix &) 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 &) virtual void compute ()=0 Recompute at least the results that have compute true and are not already computed. Protected Attributes Ref< Wavefunction > wfn_ 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 This is a Volume that computer the electron density. It can be used to generate isodensity surfaces. Member Function Documentation virtual void sc::ElectronDensity::boundingbox (double valuemin, double valuemax, SCVector3 & p1, SCVector3 & p2) [virtual] Implements sc::Volume. virtual void sc::ElectronDensity::compute () [protected], [virtual] Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members. Implements sc::Volume. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::ElectronDensity(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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