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QMTimestep.h File Reference

#include "QMData.h"

Go to the source code of this file.

Compounds

class QMTimestep

Timesteps store coordinates, energies, etc. for one trajectory timestep. More...

class Wavefunction

Functions

void vmd_set_default_occ (float *(&occupancies), int scftyp, int numelec, int numorbitals, int multiplicity)

Assign default occupancies depending on calculation method, number of electrons and multiplicity. Memory for array *occupancies will be allocated. More...

Function Documentation

void vmd_set_default_occ ( float *& occupancies,

int scftyp,

int numelec,

int numorbitals,

int multiplicity

)

Assign default occupancies depending on calculation method, number of electrons and multiplicity. Memory for array *occupancies will be allocated.

Definition at line 1239 of file QMTimestep.C.

Referenced by QMTimestep::add_wavefunction.