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sc::SetIntCoor(3) MPQC sc::SetIntCoor(3)

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.

Additional Inherited Members

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 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

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Sun Oct 4 2020 Version 2.3.1