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gaussiandata Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes

FILE * file
int numatoms
int runtyp
char gbasis [20]
char basis_string [MOLFILE_BUFSIZ]
char runtitle [MOLFILE_BUFSIZ]
char geometry [MOLFILE_BUFSIZ]
char guess [MOLFILE_BUFSIZ]
char version_string [MOLFILE_BUFSIZ]
int version
char * file_name
int scftyp
char scftyp_string [MOLFILE_BUFSIZ]
int totalcharge
int multiplicity
int num_electrons
int nimag
int * nimag_modes
float * wavenumbers
float * intensities
float * normal_modes
int nproc
int memory
int have_wavefunction
int have_basis
int have_cart_basis
double * mulliken_charges
int have_mulliken
int have_normal_modes
int have_internals
int have_cart_hessian
int nintcoords
int nbonds
int nangles
int ndiheds
int nimprops
int * bonds
int * angles
int * dihedrals
int * impropers
double * internal_coordinates
double * carthessian
double * inthessian
float * basis
basis_atom_tbasis_set
int num_basis_funcs
int num_basis_atoms
int * atomicnum_per_basisatom
int num_shells
int * num_shells_per_atom
int * num_prim_per_shell
int * shell_symmetry
int occ_orbitals_A
int occ_orbitals_B
int wavef_size
int num_orbitals
int * angular_momentum
int converged
int opt_status
qm_atom_tinitatoms
float initcell [6]
qm_timestep_tqm_timestep
int num_frames
int num_frames_sent
int num_frames_read
int end_of_trajectory


Detailed Description

main gaussian plugin data structure

Definition at line 128 of file gaussianplugin.h.


Member Data Documentation

int* gaussiandata::angles
 

Definition at line 240 of file gaussianplugin.h.

int* gaussiandata::angular_momentum
 

Array of length 3*num_wave_f containing the exponents describing the cartesian components of the angular momentum. E.g. S={0 0 0}, Px={1 0 0}, Dxy={1 1 0}, or Fyyz={0 2 1}.

Definition at line 304 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, get_wavefunction, read_cpmdlog_rundata, read_first_frame, and read_gaussian_rundata.

int* gaussiandata::atomicnum_per_basisatom
 

atomic number per atom in basis set

Definition at line 279 of file gaussianplugin.h.

float* gaussiandata::basis
 

Definition at line 271 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, read_cpmdlog_rundata, and read_gaussian_rundata.

basis_atom_t* gaussiandata::basis_set
 

Definition at line 273 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, get_basis, and get_internal_basis.

char gaussiandata::basis_string[MOLFILE_BUFSIZ]
 

Definition at line 136 of file gaussianplugin.h.

Referenced by get_basis_options, get_contrl, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int* gaussiandata::bonds
 

Definition at line 239 of file gaussianplugin.h.

double* gaussiandata::carthessian
 

Definition at line 250 of file gaussianplugin.h.

int gaussiandata::converged
 

this flag tells if the geometry search converged

Definition at line 307 of file gaussianplugin.h.

int* gaussiandata::dihedrals
 

Definition at line 241 of file gaussianplugin.h.

int gaussiandata::end_of_trajectory
 

Definition at line 335 of file gaussianplugin.h.

Referenced by get_traj_frame.

FILE* gaussiandata::file
 

Definition at line 130 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, find_traj_end, get_basis, get_basis_options, get_contrl, get_final_info, get_input_structure, get_population, get_proc_mem, get_runtitle, get_traj_frame, get_wavefunction, have_cpmd, have_gaussian, open_cpmdlog_read, open_gaussian_read, and parse_static_data.

char* gaussiandata::file_name
 

Definition at line 160 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, have_cpmd, have_gaussian, open_cpmdlog_read, and open_gaussian_read.

char gaussiandata::gbasis[20]
 

Definition at line 133 of file gaussianplugin.h.

Referenced by get_basis, get_basis_options, get_contrl, get_internal_basis, and parse_static_data.

char gaussiandata::geometry[MOLFILE_BUFSIZ]
 

Definition at line 140 of file gaussianplugin.h.

Referenced by read_cpmdlog_rundata, and read_gaussian_rundata.

char gaussiandata::guess[MOLFILE_BUFSIZ]
 

Definition at line 141 of file gaussianplugin.h.

int gaussiandata::have_basis
 

TRUE/FALSE flag indicating if we should try searching for wavefunction data. Gaussian needs IOP(6/7=3) to do this. if it is not set, we can save time searching. should help a lot with large log files...

Definition at line 191 of file gaussianplugin.h.

Referenced by get_basis, get_contrl, get_internal_basis, and parse_static_data.

int gaussiandata::have_cart_basis
 

TRUE/FALSE flag initially indicating if we should try searching for basis set data. Gaussian needs GFINPUT to print the data in a form that we can parse. If it is not set, we can save time searching. Should help a lot with large log files. If there is no basis in the log, we try reading the basis set from a local database. After initial parse it indicates whether basis set data is available.

Definition at line 202 of file gaussianplugin.h.

Referenced by get_contrl.

int gaussiandata::have_cart_hessian
 

Definition at line 229 of file gaussianplugin.h.

int gaussiandata::have_internals
 

TRUE/FALSE flag indicating if we could properly read normal modes, wavenumbers and intensities.

Definition at line 225 of file gaussianplugin.h.

int gaussiandata::have_mulliken
 

Definition at line 215 of file gaussianplugin.h.

Referenced by get_population, read_cpmdlog_structure, and read_gaussian_structure.

int gaussiandata::have_normal_modes
 

Definition at line 217 of file gaussianplugin.h.

int gaussiandata::have_wavefunction
 

Definition at line 185 of file gaussianplugin.h.

Referenced by get_contrl, get_traj_frame, get_wavefunction, and parse_static_data.

int* gaussiandata::impropers
 

Definition at line 242 of file gaussianplugin.h.

qm_atom_t* gaussiandata::initatoms
 

Definition at line 321 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, get_basis, get_input_structure, get_internal_basis, get_traj_frame, parse_static_data, read_cpmdlog_structure, and read_gaussian_structure.

float gaussiandata::initcell[6]
 

initial cell info (in cpmd notation)": a, b/a, c/a, cos(alpha), cos(beta), cos(gamma)

Definition at line 325 of file gaussianplugin.h.

Referenced by parse_static_data.

float* gaussiandata::intensities
 

Definition at line 178 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, and close_gaussian_read.

double* gaussiandata::internal_coordinates
 

Definition at line 244 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, and close_gaussian_read.

double* gaussiandata::inthessian
 

Definition at line 256 of file gaussianplugin.h.

int gaussiandata::memory
 

Definition at line 183 of file gaussianplugin.h.

Referenced by get_proc_mem, read_cpmdlog_rundata, and read_gaussian_rundata.

double* gaussiandata::mulliken_charges
 

flag indicating if we have a cartesian basis set. this is additive. 0 = none (can only visualize up to P) 1 = have cartesian (6 instead of 5) d-functions) 2 = have cartesian (10 instead of 7) f-functions) 4 = have cartesian (XX instead of X) g-functions) basis transferred to VMD is always cartesian, so wavefunctions expanded in pure atomic orbitals will have to be converted.

Definition at line 214 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, and close_gaussian_read.

int gaussiandata::multiplicity
 

Definition at line 170 of file gaussianplugin.h.

Referenced by get_basis_options, get_contrl, get_input_structure, and parse_static_data.

int gaussiandata::nangles
 

Definition at line 235 of file gaussianplugin.h.

int gaussiandata::nbonds
 

Definition at line 234 of file gaussianplugin.h.

int gaussiandata::ndiheds
 

Definition at line 236 of file gaussianplugin.h.

int gaussiandata::nimag
 

Definition at line 172 of file gaussianplugin.h.

int* gaussiandata::nimag_modes
 

Definition at line 173 of file gaussianplugin.h.

int gaussiandata::nimprops
 

Definition at line 237 of file gaussianplugin.h.

int gaussiandata::nintcoords
 

Definition at line 233 of file gaussianplugin.h.

float* gaussiandata::normal_modes
 

Definition at line 180 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, and close_gaussian_read.

int gaussiandata::nproc
 

Definition at line 182 of file gaussianplugin.h.

Referenced by get_proc_mem, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::num_basis_atoms
 

total number of primitive basis functions

Definition at line 276 of file gaussianplugin.h.

Referenced by fill_basis_arrays, get_basis, get_basis_options, get_internal_basis, get_population, read_gaussian_metadata, and read_gaussian_rundata.

int gaussiandata::num_basis_funcs
 

Definition at line 275 of file gaussianplugin.h.

Referenced by fill_basis_arrays, get_basis, get_basis_options, get_internal_basis, read_cpmdlog_metadata, read_cpmdlog_rundata, read_gaussian_metadata, and read_gaussian_rundata.

int gaussiandata::num_electrons
 

Definition at line 171 of file gaussianplugin.h.

Referenced by get_basis_options, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::num_frames
 

number of trajectory points; single point corresponds to 1

Definition at line 331 of file gaussianplugin.h.

Referenced by find_traj_end, parse_static_data, and read_first_frame.

int gaussiandata::num_frames_read
 

Definition at line 333 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, get_traj_frame, parse_static_data, and read_first_frame.

int gaussiandata::num_frames_sent
 

Definition at line 332 of file gaussianplugin.h.

Referenced by parse_static_data.

int gaussiandata::num_orbitals
 

Definition at line 299 of file gaussianplugin.h.

Referenced by get_basis_options, and get_wavefunction.

int* gaussiandata::num_prim_per_shell
 

number of primitives in shell i

Definition at line 286 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::num_shells
 

the total number of atomic shells

Definition at line 282 of file gaussianplugin.h.

Referenced by fill_basis_arrays, get_basis, get_basis_options, get_internal_basis, read_cpmdlog_metadata, read_cpmdlog_rundata, read_gaussian_metadata, and read_gaussian_rundata.

int* gaussiandata::num_shells_per_atom
 

number of shells per atom i

Definition at line 284 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, get_basis, get_internal_basis, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::numatoms
 

Definition at line 131 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, get_input_structure, get_internal_basis, get_population, get_traj_frame, parse_static_data, read_cpmdlog_rundata, read_cpmdlog_structure, and read_gaussian_structure.

int gaussiandata::occ_orbitals_A
 

number of occupied spin alpha and beta orbitals

Definition at line 291 of file gaussianplugin.h.

Referenced by get_basis_options, get_wavefunction, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::occ_orbitals_B
 

Definition at line 292 of file gaussianplugin.h.

Referenced by get_basis_options, get_wavefunction, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::opt_status
 

Definition at line 308 of file gaussianplugin.h.

Referenced by find_traj_end.

qm_timestep_t* gaussiandata::qm_timestep
 

per timestep data like wavefunctions and scf iterations

Definition at line 328 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, get_traj_frame, read_cpmdlog_structure, read_first_frame, and read_gaussian_structure.

char gaussiandata::runtitle[MOLFILE_BUFSIZ]
 

Definition at line 138 of file gaussianplugin.h.

Referenced by get_runtitle, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::runtyp
 

Definition at line 132 of file gaussianplugin.h.

Referenced by get_contrl, get_final_info, open_cpmdlog_read, open_gaussian_read, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::scftyp
 

Definition at line 166 of file gaussianplugin.h.

Referenced by get_contrl, get_traj_frame, get_wavefunction, open_cpmdlog_read, open_gaussian_read, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

char gaussiandata::scftyp_string[MOLFILE_BUFSIZ]
 

Definition at line 168 of file gaussianplugin.h.

int* gaussiandata::shell_symmetry
 

symmetry type of each shell

Definition at line 288 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, close_gaussian_read, fill_basis_arrays, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::totalcharge
 

Definition at line 169 of file gaussianplugin.h.

Referenced by get_input_structure, parse_static_data, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::version
 

Definition at line 144 of file gaussianplugin.h.

Referenced by get_basis, have_cpmd, have_gaussian, open_cpmdlog_read, open_gaussian_read, parse_static_data, and read_first_frame.

char gaussiandata::version_string[MOLFILE_BUFSIZ]
 

Definition at line 143 of file gaussianplugin.h.

Referenced by have_cpmd, have_gaussian, open_cpmdlog_read, open_gaussian_read, read_cpmdlog_rundata, and read_gaussian_rundata.

int gaussiandata::wavef_size
 

Max. rank of the wave_function matrix. While the actual number of MOs present can be different for each frame, this is the maximum number of possible occupied and virtual orbitals.

Definition at line 298 of file gaussianplugin.h.

Referenced by get_basis_options, get_internal_basis, get_traj_frame, get_wavefunction, read_cpmdlog_metadata, read_cpmdlog_rundata, read_first_frame, read_gaussian_metadata, and read_gaussian_rundata.

float* gaussiandata::wavenumbers
 

Definition at line 175 of file gaussianplugin.h.

Referenced by close_cpmdlog_read, and close_gaussian_read.


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