| sc::CartMolecularCoor(3) | MPQC | sc::CartMolecularCoor(3) |
sc::CartMolecularCoor - The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.
#include <coor.h>
Inherits sc::MolecularCoor.
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.
virtual void init ()
Initializes the dimensions.
RefSCDimension dim_
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.
Given an Hessian, return the inverse of that hessian. For singular matrices this should return the generalized inverse.
Implements sc::MolecularCoor.
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.
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.
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.
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.
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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |