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Manual Reference Pages  -  SC_CARTMOLECULARCOOR (3)

NAME

sc::CartMolecularCoor - The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.

CONTENTS

Synopsis

SYNOPSIS

#include <coor.h>

Inherits sc::MolecularCoor.

    Public Member Functions

    CartMolecularCoor (Ref< Molecule > &mol)    
CartMolecularCoor (StateIn &)    
CartMolecularCoor (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.     virtual RefSCDimension dim ()
These implement the virtual functions inherited from MolecularCoor.     virtual int to_cartesian (const Ref< Molecule > &, const RefSCVector &internal)    
virtual int to_internal (RefSCVector &internal)
Fill in the vector ‘‘internal’’ with the current internal coordinates.     virtual int to_cartesian (RefSCVector &cartesian, RefSCVector &internal)
Convert the internal coordinate gradients in ‘‘internal’’ to Cartesian coordinates and copy these Cartesian coordinate gradients to ‘‘cartesian’’.     virtual int to_internal (RefSCVector &internal, RefSCVector &cartesian)
Convert the Cartesian coordinate gradients in ‘‘cartesian’’ to internal coordinates and copy these internal coordinate gradients to ‘‘internal’’.     virtual int to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal)
Convert the internal coordinate Hessian internal’’ to Cartesian coordinates and copy the result tocartesian’’.     virtual int to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart)
Convert the Cartesian coordinate Hessian cartesian’’ to internal coordinates and copy the result tointernal’’.     virtual void print (std::ostream &=ExEnv::out0()) const
Print the coordinate.     virtual void print_simples (std::ostream &=ExEnv::out0()) const    
void guess_hessian (RefSymmSCMatrix &hessian)
Calculate an approximate hessian and place the result in ‘‘hessian’’.     RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
Given an Hessian, return the inverse of that hessian.

    Protected Member Functions

    virtual void init ()
Initializes the dimensions.

    Protected Attributes

    RefSCDimension dim_

    Additional Inherited Members

Detailed Description

The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.

CartMolecularCoor is a SavableState has StateIn and KeyVal constructors. CartMolecularCoor is derived from MolecularCoor.

Member Function Documentation

void sc::CartMolecularCoor::guess_hessian (RefSymmSCMatrix & hessian) [virtual]

Calculate an approximate hessian and place the result in ‘‘hessian’’.

Implements sc::MolecularCoor.

RefSymmSCMatrix sc::CartMolecularCoor::inverse_hessian (RefSymmSCMatrix &) [virtual]

Given an Hessian, return the inverse of that hessian. For singular matrices this should return the generalized inverse.

Implements sc::MolecularCoor.

void sc::CartMolecularCoor::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::MolecularCoor.

virtual int sc::CartMolecularCoor::to_cartesian (RefSCVector & cartesian, RefSCVector & internal) [virtual]

Convert the internal coordinate gradients in ‘‘internal’’ to Cartesian coordinates and copy these Cartesian coordinate gradients to ‘‘cartesian’’. Only the variable internal coordinate gradients are transformed.

Implements sc::MolecularCoor.

virtual int sc::CartMolecularCoor::to_cartesian (RefSymmSCMatrix & cartesian, RefSymmSCMatrix & internal) [virtual]

Convert the internal coordinate Hessian internal’’ to Cartesian coordinates and copy the result tocartesian’’. Only the variable internal coordinate force constants are transformed.

Implements sc::MolecularCoor.

virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal) [virtual]

Fill in the vector ‘‘internal’’ with the current internal coordinates. Note that this member will update the values of the variable internal coordinates.

Implements sc::MolecularCoor.

virtual int sc::CartMolecularCoor::to_internal (RefSCVector & internal, RefSCVector & cartesian) [virtual]

Convert the Cartesian coordinate gradients in ‘‘cartesian’’ to internal coordinates and copy these internal coordinate gradients to ‘‘internal’’. Only the variable internal coordinate gradients are calculated.

Implements sc::MolecularCoor.

virtual int sc::CartMolecularCoor::to_internal (RefSymmSCMatrix & internal, RefSymmSCMatrix & cartesian) [virtual]

Convert the Cartesian coordinate Hessian cartesian’’ to internal coordinates and copy the result tointernal’’. Only the variable internal coordinate force constants are calculated.

Implements sc::MolecularCoor.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::CARTMOLECULARCOOR (3) Sun Apr 3 2016

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