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sc::SumIntCoor(3) MPQC sc::SumIntCoor(3)

sc::SumIntCoor - SumIntCoor is used to construct linear combinations of internal coordinates.

#include <coor.h>

Inherits sc::IntCoor.


SumIntCoor (StateIn &)
SumIntCoor (const char *)
This constructor takes a string containing a label for this coordinate. SumIntCoor (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. int n ()
Returns the number of coordinates in this linear combination. void add (Ref< IntCoor > &, double coef)
Add a coordinate to the linear combination. void normalize ()
This function normalizes all the coefficients. double preferred_value () const
Returns the value of the coordinate in a.u. and radians. const char * ctype () const
Always returns ``SUM''. void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
Print the individual coordinates in the sum with their coefficients. double force_constant (Ref< Molecule > &)
Returns the weighted sum of the individual force constants. void update_value (const Ref< Molecule > &)
Recalculate the value of the coordinate. void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
Fill in a row the the B matrix. int equivalent (Ref< IntCoor > &)
Always returns 0.

SumIntCoor is used to construct linear combinations of internal coordinates.

The following is a sample ParsedKeyVal input for a SumIntCoor object:

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

The KeyVal constructor.
coor
A vector of IntCoor objects that define the summed coordinates.
coef
A vector of floating point numbers that gives the coefficients of the summed coordinates.

Add a coordinate to the linear combination. coef is the coefficient for the added coordinate.

Fill in a row the the B matrix.

Implements sc::IntCoor.

Always returns ``SUM''.

Implements sc::IntCoor.

Always returns 0.

Implements sc::IntCoor.

Returns the weighted sum of the individual force constants.

Implements sc::IntCoor.

Returns the value of the coordinate in a.u. and radians.

Reimplemented from sc::IntCoor.

Print the individual coordinates in the sum with their coefficients.

Reimplemented from sc::IntCoor.

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::IntCoor.

Recalculate the value of the coordinate.

Implements sc::IntCoor.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1
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