#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... |
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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. |