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QMTimestep.C File Reference

#include <math.h>
#include <stdio.h>
#include "Inform.h"
#include "QMTimestep.h"
#include "QMData.h"
#include "Molecule.h"

Go to the source code of this file.

Defines
#define	ANGMOM_X   0
#define	ANGMOM_Y   1
#define	ANGMOM_Z   2
Functions
void	quicksort (const int *tag, int *A, int p, int r)
int	quickpart (const int *tag, int *A, int p, int r)
void	vmd_set_default_occ (float *(&occupancies), int scftype, 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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Define Documentation

#define ANGMOM_X   0

Definition at line 52 of file QMTimestep.C.

#define ANGMOM_Y   1

Definition at line 53 of file QMTimestep.C. Referenced by Wavefunction::sort_wave_coefficients.

#define ANGMOM_Z   2

Definition at line 54 of file QMTimestep.C. Referenced by Wavefunction::sort_wave_coefficients.

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Function Documentation

int quickpart (  const int *    tag, int *    A, int    p, int    r )  [static]

Definition at line 1101 of file QMTimestep.C. Referenced by quicksort.

void quicksort (  const int *    tag, int *    A, int    p, int    r )  [static]

Definition at line 1090 of file QMTimestep.C. References quickpart.

void vmd_set_default_occ (  float *&    occupancies, int    scftype, 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. References SCFTYPE_RHF, SCFTYPE_ROHF, and SCFTYPE_UHF.

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