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molfile_qm_wavefunction_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes

int type
int spin
int excitation
int multiplicity
char info [MOLFILE_BUFSIZ]
double energy
float * wave_coeffs
float * orbital_energies
float * occupancies
int * orbital_ids


Detailed Description

QM wavefunction

Definition at line 550 of file molfile_plugin.h.


Member Data Documentation

double molfile_qm_wavefunction_t::energy
 

energy of the electronic state. i.e. HF-SCF energy, CI state energy, MCSCF energy, etc.

Definition at line 557 of file molfile_plugin.h.

Referenced by read_timestep.

int molfile_qm_wavefunction_t::excitation
 

0 for ground state, 1,2,3,... for excited states

Definition at line 553 of file molfile_plugin.h.

Referenced by read_timestep.

char molfile_qm_wavefunction_t::info[MOLFILE_BUFSIZ]
 

string for additional type info

Definition at line 555 of file molfile_plugin.h.

Referenced by read_timestep.

int molfile_qm_wavefunction_t::multiplicity
 

spin multiplicity of the state, zero if unknown

Definition at line 554 of file molfile_plugin.h.

Referenced by read_timestep.

float* molfile_qm_wavefunction_t::occupancies
 

orbital occupancies

Definition at line 564 of file molfile_plugin.h.

Referenced by read_timestep.

float* molfile_qm_wavefunction_t::orbital_energies
 

list of orbital energies for wavefunction

Definition at line 563 of file molfile_plugin.h.

Referenced by read_timestep.

int* molfile_qm_wavefunction_t::orbital_ids
 

orbital ID numbers; If NULL then VMD will assume 1,2,3,...num_orbs.

Definition at line 565 of file molfile_plugin.h.

int molfile_qm_wavefunction_t::spin
 

1 for alpha, -1 for beta

Definition at line 552 of file molfile_plugin.h.

Referenced by read_timestep.

int molfile_qm_wavefunction_t::type
 

MOLFILE_WAVE_CANON, MOLFILE_WAVE_MCSCFNAT, ...

Definition at line 551 of file molfile_plugin.h.

Referenced by read_timestep.

float* molfile_qm_wavefunction_t::wave_coeffs
 

expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)}

Definition at line 561 of file molfile_plugin.h.

Referenced by read_timestep.


The documentation for this struct was generated from the following file:
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