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

#include <molfile_plugin.h>

Public Attributes
molfile_qm_wavefunction_t *	wave
	array of wavefunction objects More...

float *	gradient
	force on each atom (=gradient of energy) More...

double *	scfenergies
	energies from the SCF cycles More...

double *	charges
	per-atom charges More...

int *	charge_types
	type of each charge set More...

Detailed Description

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

Member Data Documentation

int* PLMD::molfile::molfile_qm_timestep_t::charge_types

type of each charge set

double* PLMD::molfile::molfile_qm_timestep_t::charges

per-atom charges

float* PLMD::molfile::molfile_qm_timestep_t::gradient

force on each atom (=gradient of energy)

double* PLMD::molfile::molfile_qm_timestep_t::scfenergies

energies from the SCF cycles

molfile_qm_wavefunction_t* PLMD::molfile::molfile_qm_timestep_t::wave

array of wavefunction objects

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