man sc_SetIntCoor (Fonctions bibliothèques) - The SetIntCoor class describes a set of internal coordinates.

NAME

sc::SetIntCoor - The SetIntCoor class describes a set of internal coordinates.

SYNOPSIS



#include <coor.h>

Inherits sc::SavableState.

Public Member Functions

SetIntCoor (StateIn &)

SetIntCoor (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. void add (const Ref< IntCoor > &)

Adds an internal coordinate to the set. void add (const Ref< SetIntCoor > &)

Adds all the elements of another set to this one. void pop ()

Removes the last coordinate from this set. void clear ()

Removes all coordinates from the set. int n () const

Returns the number of coordinates in the set. Ref< IntCoor > coor (int i) const

Returns a reference to the i'th coordinate in the set. virtual void fd_bmat (const Ref< Molecule > &, RefSCMatrix &)

Compute the B matrix by finite displacements. virtual void bmat (const Ref< Molecule > &, RefSCMatrix &)

Compute the B matrix the old-fashioned way. virtual void guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &)

Create an approximate Hessian for this set of coordinates. virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const

Print the coordinates in the set. virtual void update_values (const Ref< Molecule > &)

Recalculate the values of the internal coordinates in the set. virtual void values_to_vector (const RefSCVector &)

Copy the values of the internal coordinates to a vector.

Detailed Description

The SetIntCoor class describes a set of internal coordinates.

It can automatically generate these coordinates using a integral coordinate generator object (see the IntCoorGen class) or the internal coordinates can be explicity given.

The following is a sample ParsedKeyVal input for a SetIntCoor object. 

  setintcoor<SetIntCoor>: [
    <SumIntCoor>: (
      coor: [
        <StreSimpleCo>:( atoms = [ 1 2 ] )
        <StreSimpleCo>:( atoms = [ 2 3 ] )
        ]
      coef = [ 1.0 1.0 ]
      )
    <BendSimpleCo>:( atoms = [ 1 2 3 ] )
  ]



 



Constructor & Destructor Documentation


sc::SetIntCoor::SetIntCoor (const Ref< KeyVal > &)

The KeyVal constructor. 



generator

A IntCoorGen object that will be used to generate the internal coordinates.



i

A sequence of integer keywords, all $i$ for $0 leq i < n$ , can be assigned to IntCoor objects.





Member Function Documentation


virtual void sc::SetIntCoor::guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &) [virtual]

Create an approximate Hessian for this set of coordinates. 


This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set. 

void sc::SetIntCoor::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::SavableState.

Author

Generated automatically by Doxygen for MPQC from the source code.