PLMD::molfile::molfile_qm_timestep_t Struct Reference

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

#include <molfile_plugin.h>

Public Attributes
int *	charge_types
	type of each charge set
double *	charges
	per-atom charges
float *	gradient
	force on each atom (=gradient of energy)
double *	scfenergies
	energies from the SCF cycles
molfile_qm_wavefunction_t *	wave
	array of wavefunction objects

Detailed Description

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

Member Data Documentation

charge_types

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

type of each charge set

charges

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

per-atom charges

gradient

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

force on each atom (=gradient of energy)

scfenergies

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

energies from the SCF cycles

wave

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

array of wavefunction objects

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

• molfile/molfile_plugin.h