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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_t *	basis_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_t *	qm_timestep
qm_atom_t *	atoms
int	status
int	num_frames
int	num_frames_read
int	num_frames_sent
int	trajectory_done
long *	filepos_array
long	end_of_traj

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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, close_qcschema_read, get_basis, get_wavefunction, read_first_frame, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, close_qcschema_read, fill_basis_arrays, read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, close_qcschema_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_qcschema_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, close_qcschema_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, close_qcschema_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, open_qcschema_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, close_qcschema_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, close_qcschema_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, open_qcschema_read, parse_static_data, read_molden_metadata, read_molden_structure, read_molecular_orbitals, read_qcschema_metadata, read_qcschema_structure, 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, open_qcschema_read, 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, close_qcschema_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, read_orca_rundata, read_qcschema_metadata, and read_qcschema_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, read_orca_rundata, read_qcschema_metadata, and read_qcschema_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, read_orca_rundata, and read_qcschema_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, open_qcschema_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_qcschema_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, close_qcschema_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, read_orca_rundata, read_qcschema_metadata, and read_qcschema_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, close_qcschema_read, fill_basis_arrays, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, open_qcschema_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, read_qcschema_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, close_qcschema_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, open_qcschema_read, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, read_orca_rundata, and read_qcschema_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, close_qcschema_read, fill_basis_arrays, get_basis, print_input_data, read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, open_qcschema_read, print_input_data, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_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, have_orca, 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_qcschema_metadata, read_qcschema_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.

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

• qmplugin.h

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