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molfile_qm_timestep_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
float *	wave_function
double *	scfenergies
double *	mulliken_charges
double *	lowdin_charges
double *	esp_charges
double *	npa_charges

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Detailed Description

QM per trajectory timestep info

Definition at line 277 of file molfile_plugin.h.

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Member Data Documentation

double* molfile_qm_timestep_t::esp_charges

Definition at line 285 of file molfile_plugin.h.

double* molfile_qm_timestep_t::lowdin_charges

Definition at line 284 of file molfile_plugin.h.

double* molfile_qm_timestep_t::mulliken_charges

Definition at line 283 of file molfile_plugin.h.

double* molfile_qm_timestep_t::npa_charges

Definition at line 286 of file molfile_plugin.h.

double* molfile_qm_timestep_t::scfenergies

Definition at line 282 of file molfile_plugin.h.

float* molfile_qm_timestep_t::wave_function

Definition at line 278 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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