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molfile_qm_orbital_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
unsigned int *	basis_counter
unsigned int *	atomic_shells
unsigned int *	shell_primitives
unsigned int	homo_index
float *	basis
char *	orbital_symmetry

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Detailed Description

struct holding the data for wavefunction/orbitals needed to generate the volumetric orbital data

Definition at line 227 of file molfile_plugin.h.

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Member Data Documentation

unsigned int* molfile_qm_orbital_t::atomic_shells

Definition at line 229 of file molfile_plugin.h.

float* molfile_qm_orbital_t::basis

Definition at line 233 of file molfile_plugin.h.

unsigned int* molfile_qm_orbital_t::basis_counter

Definition at line 228 of file molfile_plugin.h.

unsigned int molfile_qm_orbital_t::homo_index

Definition at line 231 of file molfile_plugin.h.

char* molfile_qm_orbital_t::orbital_symmetry

Definition at line 234 of file molfile_plugin.h.

unsigned int* molfile_qm_orbital_t::shell_primitives

Definition at line 230 of file molfile_plugin.h.

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

• molfile_plugin.h

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