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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.


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