Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   File Members   Related Pages  

basis_atom_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes

char name [20]
int atomicnum
int numshells
shell_tshell
shell_tshell


Detailed Description

Basis set definition for one atom

Definition at line 72 of file gaussianplugin.h.


Member Data Documentation

int basis_atom_t::atomicnum
 

Definition at line 90 of file qmplugin.h.

Referenced by fill_basis_arrays, and print_input_data.

char basis_atom_t::name
 

Definition at line 89 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.

int basis_atom_t::numshells
 

Definition at line 91 of file qmplugin.h.

Referenced by close_basis_read, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.

shell_t* basis_atom_t::shell
 

Definition at line 92 of file qmplugin.h.

shell_t* basis_atom_t::shell
 

Definition at line 76 of file gaussianplugin.h.

Referenced by close_basis_read, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.


The documentation for this struct was generated from the following files:
Generated on Fri Jan 24 02:56:39 2020 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002