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molfile_qm_timestep_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes

float * gradient
double * scfenergies
double * charges
int * charge_types

Detailed Description

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

Definition at line 574 of file molfile_plugin.h.

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.

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