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qmdata_t Struct Reference

#include <qmplugin.h>

List of all members.

Public Attributes

void * format_specific_data
FILE * file
int numatoms
int runtype
int scftype
int dfttype
int citype
int mplevel
char gbasis [10]
char basis_string [BUFSIZ]
char runtitle [BUFSIZ]
char geometry [BUFSIZ]
char guess [BUFSIZ]
char version_string [BUFSIZ]
int nproc
char memory [256]
int totalcharge
int multiplicity
int num_electrons
char pointgroup [BUFSIZ]
int naxis
int order
int mcscf_num_core
int max_opt_steps
float opt_tol
float * basis
basis_atom_tbasis_set
int num_basis_funcs
int num_basis_atoms
int * atomicnum_per_basisatom
int * num_shells_per_atom
int num_shells
int * num_prim_per_shell
int * shell_types
int num_occupied_A
int num_occupied_B
int wavef_size
int * angular_momentum
int max_shell
int have_normal_modes
int nimag
int * imag_modes
float * wavenumbers
float * intensities
float * normal_modes
int have_internals
int have_cart_hessian
int have_int_hessian
int nintcoords
int nbonds
int nangles
int ndiheds
int nimprops
int * bonds
int * angles
int * dihedrals
int * impropers
double * internal_coordinates
double * bond_force_const
double * angle_force_const
double * dihedral_force_const
double * improper_force_const
double * carthessian
double * inthessian
qm_timestep_tqm_timestep
qm_atom_tatoms
int status
int num_frames
int num_frames_read
int num_frames_sent
int trajectory_done
long * filepos_array
long end_of_traj


Member Data Documentation

double* qmdata_t::angle_force_const
 

Definition at line 316 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, and get_int_hessian.

int* qmdata_t::angles
 

Definition at line 305 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_int_coords, and get_int_hessian.

int* qmdata_t::angular_momentum
 

Definition at line 259 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, get_basis, get_wavefunction, read_first_frame, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int* qmdata_t::atomicnum_per_basisatom
 

Definition at line 229 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, read_basis_rundata, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

qm_atom_t* qmdata_t::atoms
 

Definition at line 344 of file qmplugin.h.

Referenced by close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, get_input_structure, get_traj_frame, print_input_data, read_first_frame, read_gamess_structure, read_geom_block, read_molden_structure, read_orca_structure, read_qm_timestep_metadata, and read_timestep.

float* qmdata_t::basis
 

Definition at line 217 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

basis_atom_t* qmdata_t::basis_set
 

Definition at line 220 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, and print_input_data.

char qmdata_t::basis_string[BUFSIZ]
 

Definition at line 178 of file qmplugin.h.

Referenced by get_basis, get_basis_options, get_job_info, init_qmdata, open_basis_read, print_input_data, read_gamess_rundata, and read_orca_rundata.

double* qmdata_t::bond_force_const
 

Definition at line 315 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, and get_int_hessian.

int* qmdata_t::bonds
 

Definition at line 304 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_int_coords, and get_int_hessian.

double* qmdata_t::carthessian
 

Definition at line 324 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_cart_hessian, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::citype
 

Definition at line 172 of file qmplugin.h.

Referenced by get_contrl, get_contrl_firefly, get_traj_frame, and init_qmdata.

int qmdata_t::dfttype
 

Definition at line 171 of file qmplugin.h.

Referenced by init_qmdata.

double* qmdata_t::dihedral_force_const
 

Definition at line 317 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, and get_int_hessian.

int* qmdata_t::dihedrals
 

Definition at line 306 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_int_coords, and get_int_hessian.

long qmdata_t::end_of_traj
 

Definition at line 364 of file qmplugin.h.

Referenced by analyze_traj, get_final_properties, and get_traj_frame.

FILE* qmdata_t::file
 

Definition at line 160 of file qmplugin.h.

Referenced by analyze_traj, close_basis_read, close_gamess_read, close_molden_read, close_orca_read, count_orbitals, get_basis, get_basis_options, get_basis_stats, get_cart_hessian, get_contrl, get_contrl_firefly, get_esp_charges, get_final_gradient, get_final_properties, get_gradient, get_guess_options, get_input_structure, get_int_coords, get_int_hessian, get_job_info, get_mcscf, get_normal_modes, get_population, get_proc_mem, get_runtitle, get_scfdata, get_symmetry, get_traj_frame, get_wavefunction, have_gamess, have_orca, open_basis_read, open_gamess_read, open_molden_read, open_orca_read, read_geom_block, read_localized_orbitals, read_molden_structure, read_molecular_orbitals, read_shell_primitives, and read_timestep.

long* qmdata_t::filepos_array
 

Definition at line 360 of file qmplugin.h.

Referenced by analyze_traj, close_basis_read, close_gamess_read, close_molden_read, close_orca_read, get_traj_frame, open_molden_read, and read_timestep.

void* qmdata_t::format_specific_data
 

Definition at line 158 of file qmplugin.h.

Referenced by close_gamess_read, close_molden_read, close_orca_read, count_orbitals, fill_basis_arrays, get_basis, get_basis_stats, get_mcscf, get_traj_frame, open_gamess_read, open_molden_read, open_orca_read, parse_static_data, read_molden_metadata, read_molden_structure, read_molecular_orbitals, and read_qm_timestep_metadata.

char qmdata_t::gbasis[10]
 

Definition at line 176 of file qmplugin.h.

Referenced by get_basis, get_basis_options, and get_job_info.

char qmdata_t::geometry[BUFSIZ]
 

Definition at line 182 of file qmplugin.h.

Referenced by get_contrl, get_contrl_firefly, read_gamess_rundata, and read_orca_rundata.

char qmdata_t::guess[BUFSIZ]
 

Definition at line 183 of file qmplugin.h.

Referenced by get_guess_options.

int qmdata_t::have_cart_hessian
 

Definition at line 291 of file qmplugin.h.

Referenced by get_cart_hessian, init_qmdata, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::have_int_hessian
 

Definition at line 294 of file qmplugin.h.

Referenced by get_int_hessian, init_qmdata, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::have_internals
 

Definition at line 288 of file qmplugin.h.

Referenced by get_int_coords, init_qmdata, read_gamess_metadata, and read_orca_metadata.

int qmdata_t::have_normal_modes
 

Definition at line 269 of file qmplugin.h.

Referenced by get_normal_modes, init_qmdata, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

int* qmdata_t::imag_modes
 

Definition at line 274 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_normal_modes, read_gamess_rundata, and read_orca_rundata.

double* qmdata_t::improper_force_const
 

Definition at line 318 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, and get_int_hessian.

int* qmdata_t::impropers
 

Definition at line 307 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_int_coords, and get_int_hessian.

float* qmdata_t::intensities
 

Definition at line 279 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_normal_modes, read_gamess_rundata, and read_orca_rundata.

double* qmdata_t::internal_coordinates
 

Definition at line 309 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, and get_int_coords.

double* qmdata_t::inthessian
 

Definition at line 330 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_int_hessian, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::max_opt_steps
 

Definition at line 203 of file qmplugin.h.

Referenced by analyze_traj.

int qmdata_t::max_shell
 

Definition at line 262 of file qmplugin.h.

int qmdata_t::mcscf_num_core
 

Definition at line 199 of file qmplugin.h.

Referenced by get_mcscf, and get_wavefunction.

char qmdata_t::memory[256]
 

Definition at line 189 of file qmplugin.h.

Referenced by get_proc_mem, init_qmdata, and print_input_data.

int qmdata_t::mplevel
 

Definition at line 174 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

int qmdata_t::multiplicity
 

Definition at line 192 of file qmplugin.h.

Referenced by check_add_wavefunctions, get_basis_stats, get_job_info, get_traj_frame, print_input_data, and read_localized_orbitals.

int qmdata_t::nangles
 

Definition at line 300 of file qmplugin.h.

Referenced by get_int_coords, and get_int_hessian.

int qmdata_t::naxis
 

Definition at line 196 of file qmplugin.h.

Referenced by get_symmetry, and get_traj_frame.

int qmdata_t::nbonds
 

Definition at line 299 of file qmplugin.h.

Referenced by get_int_coords, and get_int_hessian.

int qmdata_t::ndiheds
 

Definition at line 301 of file qmplugin.h.

Referenced by get_int_coords, and get_int_hessian.

int qmdata_t::nimag
 

Definition at line 273 of file qmplugin.h.

Referenced by get_normal_modes, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::nimprops
 

Definition at line 302 of file qmplugin.h.

Referenced by get_int_coords, and get_int_hessian.

int qmdata_t::nintcoords
 

Definition at line 298 of file qmplugin.h.

Referenced by get_int_coords, get_int_hessian, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

float* qmdata_t::normal_modes
 

Definition at line 281 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_normal_modes, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::nproc
 

Definition at line 188 of file qmplugin.h.

Referenced by get_proc_mem, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::num_basis_atoms
 

Definition at line 226 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, open_basis_read, print_input_data, read_basis_metadata, read_basis_rundata, read_gamess_metadata, read_gamess_rundata, read_molden_metadata, read_molden_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::num_basis_funcs
 

Definition at line 223 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, open_basis_read, read_basis_metadata, read_basis_rundata, read_gamess_metadata, read_gamess_rundata, read_molden_metadata, read_molden_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::num_electrons
 

Definition at line 193 of file qmplugin.h.

Referenced by get_basis_stats, get_job_info, print_input_data, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int qmdata_t::num_frames
 

Definition at line 352 of file qmplugin.h.

Referenced by analyze_traj, close_gamess_read, close_orca_read, get_esp_charges, get_final_properties, get_traj_frame, open_molden_read, read_localized_orbitals, read_qm_timestep_metadata, and read_timestep.

int qmdata_t::num_frames_read
 

Definition at line 353 of file qmplugin.h.

Referenced by check_add_wavefunctions, get_input_structure, get_traj_frame, get_wavefunction, parse_static_data, read_molden_structure, read_qm_timestep_metadata, and read_timestep.

int qmdata_t::num_frames_sent
 

Definition at line 354 of file qmplugin.h.

Referenced by parse_static_data, read_qm_timestep_metadata, and read_timestep.

int qmdata_t::num_occupied_A
 

Definition at line 244 of file qmplugin.h.

Referenced by get_basis_stats, get_wavefunction, print_input_data, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::num_occupied_B
 

Definition at line 245 of file qmplugin.h.

Referenced by get_basis_stats, get_wavefunction, print_input_data, read_gamess_rundata, and read_orca_rundata.

int* qmdata_t::num_prim_per_shell
 

Definition at line 238 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int qmdata_t::num_shells
 

Definition at line 235 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, open_basis_read, print_input_data, read_basis_metadata, read_basis_rundata, read_gamess_metadata, read_gamess_rundata, read_molden_metadata, read_molden_rundata, read_orca_metadata, and read_orca_rundata.

int* qmdata_t::num_shells_per_atom
 

Definition at line 232 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int qmdata_t::numatoms
 

Definition at line 167 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, get_cart_hessian, get_esp_charges, get_final_gradient, get_gradient, get_input_structure, get_normal_modes, get_population, open_molden_read, parse_static_data, print_input_data, read_first_frame, read_gamess_metadata, read_gamess_rundata, read_gamess_structure, read_geom_block, read_molden_structure, read_orca_metadata, read_orca_rundata, read_orca_structure, and read_qm_timestep_metadata.

float qmdata_t::opt_tol
 

Definition at line 204 of file qmplugin.h.

Referenced by analyze_traj.

int qmdata_t::order
 

Definition at line 197 of file qmplugin.h.

Referenced by get_symmetry.

char qmdata_t::pointgroup[BUFSIZ]
 

Definition at line 195 of file qmplugin.h.

Referenced by get_symmetry, and get_traj_frame.

qm_timestep_t* qmdata_t::qm_timestep
 

Definition at line 341 of file qmplugin.h.

Referenced by analyze_traj, close_gamess_read, close_molden_read, close_orca_read, count_orbitals, get_esp_charges, get_final_properties, get_traj_frame, read_localized_orbitals, read_molecular_orbitals, read_qm_timestep_metadata, and read_timestep.

char qmdata_t::runtitle[BUFSIZ]
 

Definition at line 180 of file qmplugin.h.

Referenced by get_runtitle, print_input_data, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::runtype
 

Definition at line 168 of file qmplugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_final_properties, get_job_info, get_traj_frame, init_qmdata, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

int qmdata_t::scftype
 

Definition at line 170 of file qmplugin.h.

Referenced by check_add_wavefunctions, get_contrl, get_contrl_firefly, get_mcscf, init_qmdata, parse_static_data, read_gamess_rundata, and read_orca_rundata.

int* qmdata_t::shell_types
 

Definition at line 241 of file qmplugin.h.

Referenced by close_basis_read, close_gamess_read, close_molden_read, close_orca_read, fill_basis_arrays, get_basis, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int qmdata_t::status
 

Definition at line 349 of file qmplugin.h.

Referenced by analyze_traj, get_traj_frame, get_wavefunction, init_qmdata, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::totalcharge
 

Definition at line 191 of file qmplugin.h.

Referenced by get_basis_stats, get_job_info, print_input_data, read_gamess_rundata, read_molden_rundata, and read_orca_rundata.

int qmdata_t::trajectory_done
 

Definition at line 357 of file qmplugin.h.

Referenced by init_qmdata, and read_qm_timestep_metadata.

char qmdata_t::version_string[BUFSIZ]
 

Definition at line 185 of file qmplugin.h.

Referenced by have_gamess, init_qmdata, open_gamess_read, read_gamess_rundata, and read_orca_rundata.

int qmdata_t::wavef_size
 

Definition at line 254 of file qmplugin.h.

Referenced by count_orbitals, get_basis, get_basis_stats, get_wavefunction, print_input_data, read_first_frame, read_gamess_metadata, read_gamess_rundata, read_molden_metadata, read_molden_rundata, read_orca_metadata, read_orca_rundata, read_qm_timestep_metadata, and read_timestep.

float* qmdata_t::wavenumbers
 

Definition at line 276 of file qmplugin.h.

Referenced by close_gamess_read, close_orca_read, get_normal_modes, read_gamess_rundata, and read_orca_rundata.


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