psi::extrema::coord_base Class Reference

First level of abstract coordinate classes. More...

#include <coord_base.h>

Inheritance diagram for psi::extrema::coord_base:

List of all members.

Protected Member Functions
	coord_base ()
	Coord_base constructor.
	~coord_base ()
	Destructor. Memory is freed and io is stopped.
void	mem_alloc ()
	Allocates memory.
void	parse_input ()
	Parses input for info common to all coordinate types.
void	print_Hi ()
	prints inverse of hessian matrix.
void	print_H ()
	prints hessian matrix.
virtual void	read_opt ()
	Reads from opt.dat().
virtual void	write_opt ()
	Writes to opt.dat().
void	update_Hi ()
	Updates inverse hessian.
void	grad_test ()
	Tests for convergence of cartesian gradients.
virtual void	initial_Hi ()=0
	Derived classes must provide a inverse Hessian guess function.
void	H_test ()
	Computes hessian and its eigenvalues.
Protected Attributes
int	iteration
int	num_coords
int	grad_max
int	print_lvl
int	do_deriv
int	do_opt
int	angle_abort
double *	coords
double *	grads
double *	atomic_nums
double **	Hi
double *	coords_old
double *	grads_old
double **	Hi_old
double *	coord_write
const char *	update
char **	felement

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Detailed Description

First level of abstract coordinate classes.

The coord_base class contains data and functions common to all coordinate types. All coordinate types derive from this class. Member data includes generic coordinates and gradients, cartesians and cartesian gradients, a generic Hessian, information form previous iterations ("old" variables), and basic user suppied parameters. Generic functions for coordinate data manipulations are members of this class.

"generic" variables hold values and no information regarding coordinates to which they correspond. Classes deriving from this class determine the actual coordinate type and are responsible for proper handling of these variables.

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Constructor & Destructor Documentation

coord_base::coord_base

(

)

[protected]

Coord_base constructor.

Parses input

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Member Function Documentation

void coord_base::mem_alloc

(

)

[protected]

Allocates memory.

Must be called once number of optimized coordinates is determined.

Reimplemented in psi::extrema::internals.

void coord_base::read_opt

(

)

[protected, virtual]

Reads from opt.dat().

Reads previous coordinates, gradients, and hessian inverse from opt.dat.

void coord_base::write_opt

(

)

[protected, virtual]

Writes to opt.dat().

Writes coordinates, gradients, and hessian inverse to opt.dat.

void coord_base::update_Hi

(

)

[protected]

Updates inverse hessian.

Interface for math_tools update functions.

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Member Data Documentation

int psi::extrema::coord_base::iteration [protected]

current iteration

int psi::extrema::coord_base::num_coords [protected]

number of coordinates which are actually optimized

int psi::extrema::coord_base::grad_max [protected]

max allowable gradient is 10^-(grad_max)

int psi::extrema::coord_base::print_lvl [protected]

print level

int psi::extrema::coord_base::do_deriv [protected]

are we doing derivatives

int psi::extrema::coord_base::do_opt [protected]

are we doing optimization

int psi::extrema::coord_base::angle_abort [protected]

die if bad angle

double* psi::extrema::coord_base::coords [protected]

generic coordinate array

double * psi::extrema::coord_base::grads [protected]

generic gradient array

double * psi::extrema::coord_base::atomic_nums [protected]

atomic numbers

double ** psi::extrema::coord_base::Hi [protected]

generic inverse hessian matrix

double * psi::extrema::coord_base::coords_old [protected]

generic coordinates from previous iteration

double * psi::extrema::coord_base::grads_old [protected]

generic gradients from previous iteration

double ** psi::extrema::coord_base::Hi_old [protected]

generic hessian inverse

double * psi::extrema::coord_base::coord_write [protected]

holds coordinate values prior to optimization step until opt.dat is written

const char* psi::extrema::coord_base::update [protected]

Note:

"generic" variables hold values and no information regarding coordinates to which they correspond. Classes deriving from this class determine the actual coordinate type and are responsible for proper handling of these variables the hessian inverse update method

char** psi::extrema::coord_base::felement [protected]

the full list of element names (including dummy atoms)

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The documentation for this class was generated from the following files:

• coord_base.h
• coord_base.cc
• coord_base_io.cc