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shell_t Struct Reference

A Shell (Gaussian type orbital). More...

#include <QMData.h>

List of all members.

Public Attributes
int	numprims
	number of gaussian primitives. More...
int	type
	0, 1, 2, ... for S, P, D, ... More...
int	combo
	flag for combined shells 0, 1, 2, ... for NONE, SP, SPD, ... More...
int	num_cart_func
	Number of cartesian functions for this shell symmetry, i.e. size of the wave_coeff array. This is determined by the shell type: S=1, P=3, D=6, F=10, ... More...
float *	norm_fac
	pointer to the table of angular normalization factors. More...
float *	basis
	pointer to (half-normlized) basisset array. More...
prim_t *	prim
	array of primitives. More...

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Detailed Description

A Shell (Gaussian type orbital).

Definition at line 257 of file QMData.h.

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Member Data Documentation

float* shell_t::basis

pointer to (half-normlized) basisset array. Definition at line 268 of file QMData.h. Referenced by QMData::create_unique_basis, QMData::expand_basis_array, QMData::init_basis, and QMData::normalize_basis.

int shell_t::combo

flag for combined shells 0, 1, 2, ... for NONE, SP, SPD, ... Definition at line 260 of file QMData.h. Referenced by copy_shell_basis, and QMData::init_basis.

float* shell_t::norm_fac

pointer to the table of angular normalization factors. Definition at line 267 of file QMData.h. Referenced by copy_shell_basis, QMData::expand_basis_array, and QMData::init_basis.

int shell_t::num_cart_func

Number of cartesian functions for this shell symmetry, i.e. size of the wave_coeff array. This is determined by the shell type: S=1, P=3, D=6, F=10, ... Definition at line 263 of file QMData.h. Referenced by copy_shell_basis, QMData::create_unique_basis, QMData::expand_basis_array, QMData::get_num_wavecoeff_per_atom, QMData::init_basis, molinfo_get, Orbital::normalize_wavefunction, and Wavefunction::sort_wave_coefficients.

int shell_t::numprims

number of gaussian primitives. Definition at line 258 of file QMData.h. Referenced by compare_shells, copy_shell_basis, QMData::create_unique_basis, QMData::expand_basis_array, QMData::init_basis, molinfo_get, and QMData::normalize_basis.

prim_t* shell_t::prim

array of primitives. Definition at line 269 of file QMData.h. Referenced by compare_shells, copy_shell_basis, QMData::create_unique_basis, QMData::delete_basis_set, QMData::expand_basis_array, QMData::init_basis, molinfo_get, and QMData::normalize_basis.

int shell_t::type

0, 1, 2, ... for S, P, D, ... Definition at line 259 of file QMData.h. Referenced by compare_shells, copy_shell_basis, QMData::create_unique_basis, QMData::expand_atompos, QMData::expand_basis_array, QMData::get_shell_type_str, QMData::init_basis, QMData::normalize_basis, Orbital::normalize_wavefunction, Orbital::print_wavefunction, and Wavefunction::sort_wave_coefficients.

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The documentation for this struct was generated from the following file:

• QMData.h

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