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qm_timestep_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes
qm_wavefunction_t *	wave
int	numwave
int	num_orbitals
int	num_scfiter
double *	scfenergies
double *	mulliken_charges
double *	lowdin_charges
double *	esp_charges
double *	npa_charges
float *	gradient
qm_wavefunction_t *	wave
float *	gradient
double *	scfenergies
double *	mulliken_charges
double *	lowdin_charges
double *	esp_charges
int	have_mulliken
int	have_lowdin
int	have_esp

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Member Data Documentation

double* qm_timestep_t::esp_charges

Definition at line 141 of file qmplugin.h.

double* qm_timestep_t::esp_charges

Definition at line 120 of file gaussianplugin.h. Referenced by close_gamess_read, close_orca_read, and get_esp_charges.

float* qm_timestep_t::gradient

Definition at line 133 of file qmplugin.h.

float* qm_timestep_t::gradient

Definition at line 123 of file gaussianplugin.h. Referenced by close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_orca_read, get_final_gradient, get_gradient, and read_qm_timestep_metadata.

int qm_timestep_t::have_esp

Definition at line 144 of file qmplugin.h. Referenced by get_esp_charges, get_population, and read_qm_timestep_metadata.

int qm_timestep_t::have_lowdin

Definition at line 143 of file qmplugin.h. Referenced by get_population, and read_qm_timestep_metadata.

int qm_timestep_t::have_mulliken

Definition at line 142 of file qmplugin.h. Referenced by get_final_properties, get_population, get_traj_frame, and read_qm_timestep_metadata.

double* qm_timestep_t::lowdin_charges

Definition at line 140 of file qmplugin.h.

double* qm_timestep_t::lowdin_charges

Definition at line 119 of file gaussianplugin.h. Referenced by close_gamess_read, close_orca_read, and get_population.

double* qm_timestep_t::mulliken_charges

Definition at line 139 of file qmplugin.h.

double* qm_timestep_t::mulliken_charges

Definition at line 118 of file gaussianplugin.h. Referenced by close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_orca_read, get_population, read_cpmdlog_structure, and read_gaussian_structure.

double* qm_timestep_t::npa_charges

Definition at line 121 of file gaussianplugin.h.

int qm_timestep_t::num_orbitals

number of orbitals per wavefunction Definition at line 111 of file gaussianplugin.h.

int qm_timestep_t::num_scfiter

number of SCF iterations for this step Definition at line 134 of file qmplugin.h. Referenced by check_add_wavefunctions, get_scfdata, read_localized_orbitals, and read_qm_timestep_metadata.

int qm_timestep_t::numwave

number of independent wavefunctions Definition at line 132 of file qmplugin.h. Referenced by add_wavefunction, check_add_wavefunctions, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, del_wavefunction, get_traj_frame, get_wavefunction, read_molecular_orbitals, read_qm_timestep_metadata, read_timestep, and replace_wavefunction.

double* qm_timestep_t::scfenergies

Definition at line 136 of file qmplugin.h.

double* qm_timestep_t::scfenergies

Definition at line 113 of file gaussianplugin.h. Referenced by check_add_wavefunctions, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_orca_read, get_scfdata, and read_localized_orbitals.

qm_wavefunction_t* qm_timestep_t::wave

Definition at line 131 of file qmplugin.h.

qm_wavefunction_t* qm_timestep_t::wave

Definition at line 109 of file gaussianplugin.h. Referenced by add_wavefunction, check_add_wavefunctions, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, del_wavefunction, get_traj_frame, get_wavefunction, read_molecular_orbitals, read_qm_timestep_metadata, read_timestep, and replace_wavefunction.

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

• gaussianplugin.h
• qmplugin.h

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