psi::extrema::coord_base_carts Class Reference

Cartesian information needed for all coordinate representations. More...

#include <coord_base.h>

Inheritance diagram for psi::extrema::coord_base_carts:

List of all members.

Public Member Functions
	coord_base_carts ()
	Reads cartesian info. /*---------------------------------------------------------------------------.
Protected Member Functions
virtual void	print_carts (double conv)
	Prints cartesians.
virtual void	print_c_grads ()
	Prints cartesian gradients (Hartree/Bohr).
void	read_file11 ()
	Reads cartesian gradients from file11.
virtual void	write_chkpt ()
	Writes cartesians to file 30.
Protected Attributes
int	num_atoms
int	num_entries
double *	carts
double *	c_grads
double *	masses
char *	symmetry
char **	e_names

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Detailed Description

Cartesian information needed for all coordinate representations.

All coordinate representations are formed from the basic cartesian coordinates and gradients read from chkpt and file11. This basic information is read and stored in this class.

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Member Function Documentation

void coord_base_carts::print_carts

(

double

conv

)

[protected, virtual]

Prints cartesians.

Parameters:

conv

conversion factor; either 1.0 for bohr or _bohr2angstroms for angstroms

Reimplemented in psi::extrema::zmat.

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Member Data Documentation

int psi::extrema::coord_base_carts::num_atoms [protected]

number of atoms

int psi::extrema::coord_base_carts::num_entries [protected]

number of atoms + dummy atoms

double* psi::extrema::coord_base_carts::carts [protected]

cartesian coordinate array

double * psi::extrema::coord_base_carts::c_grads [protected]

cartesian gradient array

double * psi::extrema::coord_base_carts::masses [protected]

masses array, should be member of coord_base class, but it's read in with cartesian info

char* psi::extrema::coord_base_carts::symmetry [protected]

symmetry from input.dat or chkpt

char** psi::extrema::coord_base_carts::e_names [protected]

element names (no dummy atoms)

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

• coord_base.h
• coord_base_carts.cc