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:

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.

Definition at line 22 of file coord_base.h.

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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.

Definition at line 156 of file coord_base_carts.cc.

References carts, e_names, free_matrix(), init_matrix(), and num_entries.

Referenced by psi::extrema::internals::back_transform(), and psi::extrema::deloc::optimize().

                                                {

    int i, j;
    double **temp;

    temp = init_matrix(num_entries,3);
    for(i=0;i<num_entries;++i) 
        for(j=0;j<3;++j) 
            temp[i][j] = carts[3*i+j]*conv;
    if(conv==1.0)
        fprintf(outfile,"\n  Cartesian Coordinates (bohr):\n");
    else
        fprintf(outfile,"\n  Cartesian Coordinates (angstroms):\n");
     fprintf(outfile,"                       x              y         ");
    fprintf(outfile,"       z\n");
    fprintf(outfile,"                --------------- --------------- ");
    fprintf(outfile,"---------------\n");
    for(i=0;i<num_entries;++i)
        fprintf(outfile,"  %12s  %15.10lf %15.10lf %15.10lf\n",
                e_names[i], temp[i][0], temp[i][1], temp[i][2]);
    free_matrix(temp,num_entries);

    return;
}

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Field Documentation

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

number of atoms

Definition at line 28 of file coord_base.h.

Referenced by coord_base_carts(), psi::extrema::deloc::deloc(), psi::extrema::coord_base::grad_test(), read_file11(), psi::extrema::zmat::write_chkpt(), write_chkpt(), and psi::extrema::zmat::zmat().

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

number of atoms + dummy atoms

Definition at line 28 of file coord_base.h.

Referenced by psi::extrema::internals::B_row_angle(), psi::extrema::internals::B_row_bond(), psi::extrema::internals::B_row_tors(), psi::extrema::internals::back_transform(), psi::extrema::internals::compute_A(), psi::extrema::zmat::compute_B(), psi::extrema::internals::compute_G(), coord_base_carts(), psi::extrema::deloc::deloc(), psi::extrema::coord_base::grad_test(), psi::extrema::internals::grad_trans(), psi::extrema::internals::mem_alloc(), psi::extrema::internals::print_B(), psi::extrema::zmat::print_c_grads(), print_c_grads(), psi::extrema::zmat::print_carts(), print_carts(), psi::extrema::zmat::print_internals(), psi::extrema::zmat::write_chkpt(), psi::extrema::zmat::zmat(), psi::extrema::coord_base::~coord_base(), and psi::extrema::internals::~internals().

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

cartesian coordinate array

Definition at line 32 of file coord_base.h.

Referenced by psi::extrema::internals::back_transform(), psi::extrema::zmat::compute_B(), coord_base_carts(), psi::extrema::zmat::print_carts(), print_carts(), psi::extrema::zmat::write_chkpt(), write_chkpt(), and psi::extrema::zmat::zmat().

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

cartesian gradient array

Definition at line 32 of file coord_base.h.

Referenced by coord_base_carts(), psi::extrema::coord_base::grad_test(), psi::extrema::internals::grad_trans(), psi::extrema::zmat::print_c_grads(), print_c_grads(), read_file11(), and psi::extrema::zmat::zmat().

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

Definition at line 32 of file coord_base.h.

Referenced by psi::extrema::zmat::compute_B(), coord_base_carts(), psi::extrema::deloc::deloc(), and read_file11().

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

symmetry from input.dat or chkpt

Definition at line 37 of file coord_base.h.

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

element names (no dummy atoms)

Definition at line 38 of file coord_base.h.

Referenced by coord_base_carts(), print_c_grads(), and print_carts().

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

• coord_base.h
• coord_base_carts.cc

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