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molfile_qm_timestep_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
molfile_qm_wavefunction_t *	wave
float *	gradient
double *	scfenergies
double *	charges
int *	charge_types

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Detailed Description

QM per trajectory timestep info Note that each timestep can contain multiple wavefunctions.

Definition at line 574 of file molfile_plugin.h.

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Member Data Documentation

int* molfile_qm_timestep_t::charge_types

type of each charge set Definition at line 580 of file molfile_plugin.h.

double* molfile_qm_timestep_t::charges

per-atom charges Definition at line 579 of file molfile_plugin.h.

float* molfile_qm_timestep_t::gradient

force on each atom (=gradient of energy) Definition at line 576 of file molfile_plugin.h.

double* molfile_qm_timestep_t::scfenergies

energies from the SCF cycles Definition at line 578 of file molfile_plugin.h.

molfile_qm_wavefunction_t* molfile_qm_timestep_t::wave

array of wavefunction objects Definition at line 575 of file molfile_plugin.h. Referenced by read_timestep.

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

• molfile_plugin.h

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