Main Page Namespace List Class Hierarchy Alphabetical List Compound List File List Namespace Members Compound Members File Members Related Pages

Wavefunction Class Reference

#include <QMTimestep.h>

List of all members.

Public Methods

Wavefunction ()

Wavefunction (const Wavefunction &wf)

Wavefunction (int numcoeffs, int numorbitals, const float *coeffs, const float *energies, const float *occ, const int *orbids, double _energy, int _idtag, int _type, int _spin, int _excitation, int _multiplicity, char *infostr)

~Wavefunction ()

Wavefunction & operator= (const Wavefunction &wf)

void movefrom (Wavefunction &wf)

int get_num_orbitals () const

int get_num_coeffs () const

const float * get_coeffs ()

Get pointer to the wavefunction coefficients. More...

const float * get_orbenergies ()

Get pointer to the orbitals energies. More...

const float * get_occupancies ()

Get pointer to the orbital occupancies. More...

const int * get_orbids ()

Get pointer to the orbital indices. More...

void set_coeffs (const float *wfn, int norbitals, int wavef_size)

Set the wavefunction coefficients. More...

void set_orbenergies (const float *energies, int norbitals)

Set orbital energies. More...

void set_occupancies (const float *occupancies, int norbitals)

Set orbital occupancies. More...

void set_orbids (const int *orbids, int norbitals)

Set orbital ID number array. More...

float get_orbitalenergy (int orb) const

double get_energy ()

Get total energy for a wavefunction (alpha=0, beta=1). More...

int get_spin ()

Get spin for a wavefunction (alpha=0, beta=1). More...

int get_excitation ()

Get electronic excitation level for a wavefunction (groundstate=0). More...

int get_multiplicity ()

Get spin multiplicity for a wavefunction. More...

const char * get_info ()

int get_type () const

Get the numerical wavefuncton type. More...

void get_typestr (char *&typestr) const

Get a string describing the wavefunction type. More...

int get_homo () const

Get orbital index for HOMO. More...

int get_num_occupied_double () const

Get number of double occupied orbitals. More...

int get_num_occupied_single () const

Get number of single occupied orbitals. More...

void density_matrix (float *(&P)) const

void density_matrix (const QMData *qmdata, int atom, float *(&D)) const

void population_matrix (const float *S, float *(&P)) const

void population_matrix (const QMData *qmdata, int atom, const float *S, float *(&P)) const

void sort_wave_coefficients (QMData *qmdata)

Sort wavefuction coefficients according to a standard scheme based on ordering the angular momenta. This asserts that the orbital rendering algorithm can assume a specific order of the coefficients independent of their source. More...

void sort_orbitals (Wavefunction *previous_wavef)

Friends

class QMTimestep

Constructor & Destructor Documentation

Wavefunction::Wavefunction ( )

Definition at line 58 of file QMTimestep.C.
References NULL.

Wavefunction::Wavefunction ( const Wavefunction & wf )

Definition at line 75 of file QMTimestep.C.
References NULL.

Wavefunction::Wavefunction ( int numcoeffs,

int numorbitals,

const float * coeffs,

const float * energies,

const float * occ,

const int * orbids,

double _energy,

int _idtag,

int _type,

int _spin,

int _excitation,

int _multiplicity,

char * infostr

)

Definition at line 85 of file QMTimestep.C.
References NULL, QMDATA_BUFSIZ, set_coeffs, set_occupancies, set_orbenergies, and set_orbids.

Wavefunction::~Wavefunction ( )

Definition at line 197 of file QMTimestep.C.

Member Function Documentation

void Wavefunction::density_matrix ( const QMData * qmdata,

int atom,

float *& D

) const

Definition at line 458 of file QMTimestep.C.
References get_num_occupied_double, QMData::get_num_wavecoeff_per_atom, and QMData::get_wave_offset.

void Wavefunction::density_matrix ( float *& P ) const

Definition at line 439 of file QMTimestep.C.
References get_num_occupied_double.
Referenced by QMData::mullikenpop, and population_matrix.

const float* Wavefunction::get_coeffs ( ) [inline]

Get pointer to the wavefunction coefficients.

Definition at line 110 of file QMTimestep.h.
Referenced by QMTimestep::get_wavecoeffs, and QMData::orblocalize.

double Wavefunction::get_energy ( ) [inline]

Get total energy for a wavefunction (alpha=0, beta=1).

Definition at line 139 of file QMTimestep.h.

int Wavefunction::get_excitation ( ) [inline]

Get electronic excitation level for a wavefunction (groundstate=0).

Definition at line 145 of file QMTimestep.h.
Referenced by QMData::orblocalize.

int Wavefunction::get_homo ( ) const

Get orbital index for HOMO.

Definition at line 340 of file QMTimestep.C.
References WAVE_CANON.
Referenced by QMTimestep::get_homo.

const char* Wavefunction::get_info ( ) [inline]

Definition at line 150 of file QMTimestep.h.

int Wavefunction::get_multiplicity ( ) [inline]

Get spin multiplicity for a wavefunction.

Definition at line 148 of file QMTimestep.h.
Referenced by QMData::orblocalize.

int Wavefunction::get_num_coeffs ( ) const [inline]

Definition at line 107 of file QMTimestep.h.
Referenced by QMData::mullikenpop.

int Wavefunction::get_num_occupied_double ( ) const

Get number of double occupied orbitals.

Definition at line 363 of file QMTimestep.C.
Referenced by density_matrix, and QMData::orblocalize.

int Wavefunction::get_num_occupied_single ( ) const

Get number of single occupied orbitals.

Definition at line 377 of file QMTimestep.C.

int Wavefunction::get_num_orbitals ( ) const [inline]

Definition at line 106 of file QMTimestep.h.
Referenced by QMTimestep::get_orbital_occ_energy.

const float* Wavefunction::get_occupancies ( ) [inline]

Get pointer to the orbital occupancies.

Definition at line 116 of file QMTimestep.h.
Referenced by QMTimestep::get_lumo, and QMTimestep::get_orbital_occ_energy.

const float* Wavefunction::get_orbenergies ( ) [inline]

Get pointer to the orbitals energies.

Definition at line 113 of file QMTimestep.h.
Referenced by QMTimestep::get_orbital_occ_energy, and QMTimestep::get_orbitalenergy.

const int* Wavefunction::get_orbids ( ) [inline]

Get pointer to the orbital indices.

Definition at line 119 of file QMTimestep.h.

float Wavefunction::get_orbitalenergy ( int orb ) const

Definition at line 217 of file QMTimestep.C.

int Wavefunction::get_spin ( ) [inline]

Get spin for a wavefunction (alpha=0, beta=1).

Definition at line 142 of file QMTimestep.h.
Referenced by QMData::orblocalize.

int Wavefunction::get_type ( ) const [inline]

Get the numerical wavefuncton type.

Definition at line 153 of file QMTimestep.h.

void Wavefunction::get_typestr ( char *& typestr ) const

Get a string describing the wavefunction type.

Definition at line 306 of file QMTimestep.C.
References WAVE_BOYS, WAVE_CANON, WAVE_CINATUR, WAVE_GEMINAL, WAVE_MCSCFNAT, WAVE_MCSCFOPT, WAVE_PIPEK, and WAVE_RUEDEN.
Referenced by QMTimestep::get_wavef_typestr.

void Wavefunction::movefrom ( Wavefunction & wf )

Definition at line 173 of file QMTimestep.C.
References energy, excitation, idtag, info, multiplicity, NULL, num_coeffs, num_orbitals, occupancies, orb_energies, orb_id2index, orb_ids, QMDATA_BUFSIZ, spin, type, and wave_coeffs.
Referenced by QMTimestep::add_wavefunction.

Wavefunction & Wavefunction::operator= ( const Wavefunction & wf )

Definition at line 119 of file QMTimestep.C.
References energy, excitation, idtag, info, multiplicity, NULL, num_coeffs, num_orbitals, occupancies, orb_energies, orb_id2index, orb_ids, QMDATA_BUFSIZ, spin, type, and wave_coeffs.

void Wavefunction::population_matrix ( const QMData * qmdata,

int atom,

const float * S,

float *& P

) const

Definition at line 497 of file QMTimestep.C.
References density_matrix, QMData::get_num_wavecoeff_per_atom, and QMData::get_wave_offset.

void Wavefunction::population_matrix ( const float * S,

float *& P

) const

Definition at line 482 of file QMTimestep.C.
References density_matrix.
Referenced by QMData::mullikenpop.

void Wavefunction::set_coeffs ( const float * wfn,

int norbitals,

int wavef_size

)

Set the wavefunction coefficients.

Definition at line 227 of file QMTimestep.C.
Referenced by QMTimestep::add_wavefunction, and Wavefunction.

void Wavefunction::set_occupancies ( const float * occupancies,

int norbitals

)

Set orbital occupancies.

Definition at line 256 of file QMTimestep.C.
Referenced by QMTimestep::add_wavefunction, and Wavefunction.

void Wavefunction::set_orbenergies ( const float * energies,

int norbitals

)

Set orbital energies.

Definition at line 239 of file QMTimestep.C.
Referenced by QMTimestep::add_wavefunction, and Wavefunction.

void Wavefunction::set_orbids ( const int * orbids,

int norbitals

)

Set orbital ID number array.

Definition at line 273 of file QMTimestep.C.
Referenced by QMTimestep::add_wavefunction, and Wavefunction.

void Wavefunction::sort_orbitals ( Wavefunction * previous_wavef )

Definition at line 995 of file QMTimestep.C.
References dot, num_orbitals, and wave_coeffs.
Referenced by QMTimestep::sort_orbitals.

void Wavefunction::sort_wave_coefficients ( QMData * qmdata )

Sort wavefuction coefficients according to a standard scheme based on ordering the angular momenta. This asserts that the orbital rendering algorithm can assume a specific order of the coefficients independent of their source.

Definition at line 401 of file QMTimestep.C.
References ANGMOM_Y, ANGMOM_Z, QMData::get_basis, QMData::get_num_atoms, QMData::get_num_shells_per_atom, QMData::num_basis, shell_t::num_cart_func, QMData::num_wave_f, and shell_t::type.
Referenced by QMTimestep::add_wavefunction.

Friends And Related Function Documentation

friend class QMTimestep [friend]

Definition at line 52 of file QMTimestep.h.

The documentation for this class was generated from the following files:

Generated on Mon Nov 3 02:48:56 2025 for VMD (current) by

Public Methods
	Wavefunction ()
	Wavefunction (const Wavefunction &wf)
	Wavefunction (int numcoeffs, int numorbitals, const float coeffs, const float energies, const float occ, const int orbids, double _energy, int _idtag, int _type, int _spin, int _excitation, int _multiplicity, char *infostr)
	~Wavefunction ()
Wavefunction &	operator= (const Wavefunction &wf)
void	movefrom (Wavefunction &wf)
int	get_num_orbitals () const
int	get_num_coeffs () const
const float *	get_coeffs ()
	Get pointer to the wavefunction coefficients. More...
const float *	get_orbenergies ()
	Get pointer to the orbitals energies. More...
const float *	get_occupancies ()
	Get pointer to the orbital occupancies. More...
const int *	get_orbids ()
	Get pointer to the orbital indices. More...
void	set_coeffs (const float *wfn, int norbitals, int wavef_size)
	Set the wavefunction coefficients. More...
void	set_orbenergies (const float *energies, int norbitals)
	Set orbital energies. More...
void	set_occupancies (const float *occupancies, int norbitals)
	Set orbital occupancies. More...
void	set_orbids (const int *orbids, int norbitals)
	Set orbital ID number array. More...
float	get_orbitalenergy (int orb) const
double	get_energy ()
	Get total energy for a wavefunction (alpha=0, beta=1). More...
int	get_spin ()
	Get spin for a wavefunction (alpha=0, beta=1). More...
int	get_excitation ()
	Get electronic excitation level for a wavefunction (groundstate=0). More...
int	get_multiplicity ()
	Get spin multiplicity for a wavefunction. More...
const char *	get_info ()
int	get_type () const
	Get the numerical wavefuncton type. More...
void	get_typestr (char *&typestr) const
	Get a string describing the wavefunction type. More...
int	get_homo () const
	Get orbital index for HOMO. More...
int	get_num_occupied_double () const
	Get number of double occupied orbitals. More...
int	get_num_occupied_single () const
	Get number of single occupied orbitals. More...
void	density_matrix (float *(&P)) const
void	density_matrix (const QMData qmdata, int atom, float (&D)) const
void	population_matrix (const float S, float (&P)) const
void	population_matrix (const QMData qmdata, int atom, const float S, float *(&P)) const
void	sort_wave_coefficients (QMData *qmdata)
	Sort wavefuction coefficients according to a standard scheme based on ordering the angular momenta. This asserts that the orbital rendering algorithm can assume a specific order of the coefficients independent of their source. More...
void	sort_orbitals (Wavefunction *previous_wavef)
Friends
class	QMTimestep