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orcaplugin.C File Reference

#include <stdlib.h>
#include <stdarg.h>
#include <string.h>
#include <ctype.h>
#include <errno.h>
#include <time.h>
#include <iostream>
#include <sstream>
#include <algorithm>
#include <string>
#include <vector>
#include <cctype>
#include "qmplugin.h"
#include "unit_conversion.h"
#include "periodic_table.h"

Go to the source code of this file.

Namespaces

namespace  std

Compounds

class  Matrix
struct  orcadata

Defines

#define DEBUGGING_ORCA   1
#define PRINTERR
#define ANGSTROM   0
#define BOHR   1
#define GET_LINE(x, y)   if (!fgets(x, sizeof(x), y)) return FALSE
#define NOTFOUND   0
#define FOUND   1
#define STOPPED   2
#define ORCA4   4
#define ORCA3   3

Typedefs

typedef std::vector< std::vector<
std::vector< float > > > 
MoCoeff
typedef std::vector< std::vector<
float > > 
CoeffRowBlock

Enumerations

enum  Shelltype { dshell, fshell }

Functions

int have_orca (qmdata_t *data, orcadata *orca)
int read_orca_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
void close_orca_read (void *mydata)
int parse_static_data (qmdata_t *, int *)
int get_job_info (qmdata_t *data)
int analyze_traj (qmdata_t *data, orcadata *orca)
int get_input_structure (qmdata_t *data, orcadata *orca)
int get_coordinates (FILE *file, qm_atom_t **atoms, int unit, int *numatoms)
int read_first_frame (qmdata_t *data)
int get_basis (qmdata_t *data)
int get_wavefunction (qmdata_t *data, qm_timestep_t *ts, qm_wavefunction_t *wf)
int get_traj_frame (qmdata_t *data, qm_atom_t *atoms, int natoms)
int get_scfdata (qmdata_t *data, qm_timestep_t *ts)
int get_population (qmdata_t *data, qm_timestep_t *ts)
int check_add_wavefunctions (qmdata_t *data, qm_timestep_t *ts)
int fill_basis_arrays (qmdata_t *data)
int shelltype_int (char type)
CoeffRowBlock convertPure (CoeffRowBlock pureBlock)
int read_orca_metadata (void *mydata, molfile_qm_metadata_t *metadata)
int read_orca_rundata (void *mydata, molfile_qm_t *qm_data)
int read_qm_timestep_metadata (void *mydata, molfile_qm_timestep_metadata_t *meta)
int read_timestep (void *mydata, int natoms, molfile_timestep_t *ts, molfile_qm_metadata_t *qm_metadata, molfile_qm_timestep_t *qm_ts)
int read_timestep_metadata (void *mydata, molfile_timestep_metadata_t *meta)
void print_input_data (qmdata_t *data)
template<typename Out> void split (const std::string &s, char delim, Out result)
void * open_orca_read (const char *filename, const char *filetype, int *natoms)
std::vector< std::string > split (const std::string &s, char delim)
std::string trim (const std::string &str, const std::string &whitespace="\t")
std::string reduce (const std::string &str, const std::string &fill="", const std::string &whitespace="\t\n")
bool only_numbers (const std::vector< std::string > &l)
VMDPLUGIN_API int VMDPLUGIN_init (void)
VMDPLUGIN_API int VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int VMDPLUGIN_fini (void)

Variables

MatrixconvD
MatrixconvF
int dAngMom [18] = {1,0,1, 0,1,1, 1,1,0, 2,0,0, 0,2,0, 0,0,2}
int fAngMom [30] = {1,1,1, 2,1,0, 2,0,1, 1,2,0, 0,2,1, 1,0,2, 0,1,2, 3,0,0, 0,3,0, 0,0,3}
molfile_plugin_t plugin


Define Documentation

#define ANGSTROM   0
 

Definition at line 282 of file orcaplugin.C.

Referenced by get_traj_frame.

#define BOHR   1
 

Definition at line 283 of file orcaplugin.C.

Referenced by get_coordinates.

#define DEBUGGING_ORCA   1
 

Definition at line 274 of file orcaplugin.C.

#define FOUND   1
 

Definition at line 292 of file orcaplugin.C.

Referenced by get_basis, and get_population.

#define GET_LINE x,
     if (!fgets(x, sizeof(x), y)) return FALSE
 

Definition at line 289 of file orcaplugin.C.

#define NOTFOUND   0
 

Definition at line 291 of file orcaplugin.C.

#define ORCA3   3
 

Definition at line 296 of file orcaplugin.C.

Referenced by have_orca.

#define ORCA4   4
 

Definition at line 295 of file orcaplugin.C.

Referenced by have_orca.

#define PRINTERR
 

Value:

fprintf(stderr, "\n In file %s, line %d: \n %s \n \n", \
                           __FILE__, __LINE__, strerror(errno))

Definition at line 276 of file orcaplugin.C.

Referenced by fill_basis_arrays, get_population, get_wavefunction, have_orca, and open_orca_read.

#define STOPPED   2
 

Definition at line 293 of file orcaplugin.C.


Typedef Documentation

typedef std::vector<std::vector<float> > CoeffRowBlock
 

Definition at line 316 of file orcaplugin.C.

Referenced by convertPure, get_wavefunction, and read_timestep.

typedef std::vector<std::vector<std::vector<float> > > MoCoeff
 

Definition at line 272 of file orcaplugin.C.

Referenced by get_wavefunction.


Enumeration Type Documentation

enum Shelltype
 

Enumeration values:
dshell 
fshell 

Definition at line 1450 of file orcaplugin.C.

Referenced by convertPure.


Function Documentation

int analyze_traj qmdata_t   data,
orcadata   orca
[static]
 

Definition at line 2106 of file orcaplugin.C.

References qmdata_t::end_of_traj, qmdata_t::file, qmdata_t::filepos_array, goto_keyline, MOLFILE_QMSTATUS_FILE_TRUNCATED, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_SCF_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_OPTIMIZE, qmdata_t::num_frames, pass_keyline, qmdata_t::qm_timestep, qmdata_t::runtype, qmdata_t::status, and trimleft.

Referenced by parse_static_data.

int check_add_wavefunctions qmdata_t   data,
qm_timestep_t   ts
[static]
 

Definition at line 1354 of file orcaplugin.C.

References add_wavefunction, del_wavefunction, qm_wavefunction_t::energy, qm_wavefunction_t::exci, get_wavefunction, qm_wavefunction_t::info, MOLFILE_BUFSIZ, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_UHF, MOLFILE_WAVE_CANON, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::num_frames_read, qm_wavefunction_t::num_orbitals, qm_timestep_t::num_scfiter, qm_timestep_t::numwave, replace_wavefunction, qm_timestep_t::scfenergies, qmdata_t::scftype, qm_wavefunction_t::spin, qm_wavefunction_t::type, and qm_timestep_t::wave.

Referenced by get_traj_frame.

void close_orca_read void *    mydata [static]
 

Definition at line 2657 of file orcaplugin.C.

References qmdata_t::angle_force_const, qmdata_t::angles, qmdata_t::angular_momentum, qmdata_t::atomicnum_per_basisatom, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, qmdata_t::bond_force_const, qmdata_t::bonds, qmdata_t::carthessian, qmdata_t::dihedral_force_const, qmdata_t::dihedrals, qm_timestep_t::esp_charges, qmdata_t::file, qmdata_t::filepos_array, qmdata_t::format_specific_data, qm_timestep_t::gradient, qmdata_t::imag_modes, qmdata_t::improper_force_const, qmdata_t::impropers, qmdata_t::intensities, qmdata_t::internal_coordinates, qmdata_t::inthessian, qm_timestep_t::lowdin_charges, qm_timestep_t::mulliken_charges, qmdata_t::normal_modes, qmdata_t::num_basis_atoms, qmdata_t::num_frames, qmdata_t::num_prim_per_shell, qmdata_t::num_shells_per_atom, basis_atom_t::numshells, qm_timestep_t::numwave, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, shell_t::prim, qmdata_t::qm_timestep, qm_timestep_t::scfenergies, basis_atom_t::shell, qmdata_t::shell_types, qm_timestep_t::wave, qm_wavefunction_t::wave_coeffs, and qmdata_t::wavenumbers.

Referenced by VMDPLUGIN_init.

CoeffRowBlock convertPure CoeffRowBlock    pureBlock [static]
 

Definition at line 1454 of file orcaplugin.C.

References CoeffRowBlock, dshell, fshell, Matrix::multiply, Shelltype, and Matrix::toVector.

Referenced by get_wavefunction.

int fill_basis_arrays qmdata_t   data [static]
 

Definition at line 1932 of file orcaplugin.C.

References qm_atom_t::atomicnum, basis_atom_t::atomicnum, qmdata_t::atomicnum_per_basisatom, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, prim_t::contraction_coeff, prim_t::exponent, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_prim_per_shell, qmdata_t::num_shells, qmdata_t::num_shells_per_atom, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, shell_t::prim, PRINTERR, basis_atom_t::shell, qmdata_t::shell_types, shell_t::type, and qm_atom_t::type.

int get_basis qmdata_t   data [static]
 

Definition at line 776 of file orcaplugin.C.

References qmdata_t::atoms, qmdata_t::basis_set, prim_t::contraction_coeff, prim_t::exponent, qmdata_t::file, fill_basis_arrays, FOUND, qmdata_t::gbasis, GET_LINE, goto_keyline, basis_atom_t::name, name, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_shells, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, pass_keyline, shell_t::prim, reduce, basis_atom_t::shell, shelltype_int, split, trimleft, trimright, qm_atom_t::type, and shell_t::type.

int get_coordinates FILE *    file,
qm_atom_t **    atoms,
int    unit,
int *    numatoms
[static]
 

Definition at line 1029 of file orcaplugin.C.

References qm_atom_t::atomicnum, BOHR, BOHR_TO_ANGS, GET_LINE, get_pte_idx, qm_atom_t::type, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

Referenced by get_input_structure, and get_traj_frame.

int get_input_structure qmdata_t   data,
orcadata   orca
[static]
 

Definition at line 743 of file orcaplugin.C.

References qmdata_t::atoms, eatline, qmdata_t::file, get_coordinates, GET_LINE, goto_keyline, qmdata_t::num_frames_read, and qmdata_t::numatoms.

Referenced by parse_static_data.

int get_job_info qmdata_t   data [static]
 

Definition at line 557 of file orcaplugin.C.

References qmdata_t::basis_string, eatline, qmdata_t::file, qmdata_t::gbasis, GET_LINE, goto_keyline, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_OPTIMIZE, qmdata_t::multiplicity, qmdata_t::num_electrons, reduce, qmdata_t::runtype, split, qmdata_t::totalcharge, and trim.

Referenced by parse_static_data.

int get_population qmdata_t   data,
qm_timestep_t   ts
[static]
 

Definition at line 1281 of file orcaplugin.C.

References eatline, qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::have_esp, qm_timestep_t::have_lowdin, qm_timestep_t::have_mulliken, qm_timestep_t::lowdin_charges, qm_timestep_t::mulliken_charges, qmdata_t::numatoms, pass_keyline, PRINTERR, reduce, and split.

Referenced by get_final_properties, and get_traj_frame.

int get_scfdata qmdata_t   data,
qm_timestep_t   ts
[static]
 

Definition at line 1234 of file orcaplugin.C.

References eatline, qmdata_t::file, GET_LINE, goto_keyline, qm_timestep_t::num_scfiter, only_numbers, reduce, qm_timestep_t::scfenergies, and split.

Referenced by get_traj_frame.

int get_traj_frame qmdata_t   data,
qm_atom_t   atoms,
int    natoms
[static]
 

Definition at line 1120 of file orcaplugin.C.

References ANGSTROM, qmdata_t::atoms, check_add_wavefunctions, eatline, qmdata_t::end_of_traj, qmdata_t::file, qmdata_t::filepos_array, get_coordinates, GET_LINE, get_population, get_scfdata, goto_keyline, qm_timestep_t::have_mulliken, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_OPT_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, qmdata_t::num_frames, qmdata_t::num_frames_read, qmdata_t::qm_timestep, qmdata_t::runtype, and qmdata_t::status.

Referenced by read_first_frame, and read_qm_timestep_metadata.

int get_wavefunction qmdata_t   data,
qm_timestep_t   ts,
qm_wavefunction_t   wf
[static]
 

Definition at line 1519 of file orcaplugin.C.

References qmdata_t::angular_momentum, CoeffRowBlock, convertPure, dAngMom, eatline, qm_wavefunction_t::exci, fAngMom, qmdata_t::file, GET_LINE, qm_wavefunction_t::has_occup, qm_wavefunction_t::has_orben, qm_wavefunction_t::info, MoCoeff, MOLFILE_BUFSIZ, MOLFILE_WAVE_CANON, MOLFILE_WAVE_UNKNOWN, qmdata_t::num_frames_read, qmdata_t::num_occupied_A, qmdata_t::num_occupied_B, qm_wavefunction_t::num_orbitals, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, PRINTERR, qm_wavefunction_t::spin, trimleft, trimright, qm_wavefunction_t::type, qm_wavefunction_t::wave_coeffs, and qmdata_t::wavef_size.

Referenced by check_add_wavefunctions, get_traj_frame, read_first_frame, and read_localized_orbitals.

int have_orca qmdata_t   data,
orcadata   orca
[static]
 

Definition at line 669 of file orcaplugin.C.

References orcadata::digits, qmdata_t::file, GET_LINE, goto_keyline, ORCA3, ORCA4, PRINTERR, orcadata::version, and qmdata_t::version_string.

Referenced by open_orca_read.

bool only_numbers const std::vector< std::string > &    l [static]
 

Definition at line 1223 of file orcaplugin.C.

Referenced by get_scfdata.

void* open_orca_read const char *    filename,
const char *    filetype,
int *    natoms
[static]
 

Definition at line 413 of file orcaplugin.C.

References orcadata::digits, qmdata_t::file, qmdata_t::format_specific_data, have_orca, init_qmdata, parse_static_data, PRINTERR, and orcadata::version.

Referenced by VMDPLUGIN_init.

int parse_static_data qmdata_t  ,
int *   
[static]
 

Definition at line 716 of file orcaplugin.C.

References analyze_traj, qmdata_t::format_specific_data, get_basis, get_input_structure, get_job_info, qmdata_t::numatoms, and read_first_frame.

Referenced by open_cpmdlog_read, open_gamess_read, open_gaussian_read, and open_orca_read.

void print_input_data qmdata_t   data [static]
 

Referenced by open_basis_read, and parse_static_data.

int read_first_frame qmdata_t   data [static]
 

Definition at line 1101 of file orcaplugin.C.

References qmdata_t::atoms, get_traj_frame, and qmdata_t::numatoms.

Referenced by parse_static_data.

int read_orca_metadata void *    mydata,
molfile_qm_metadata_t   metadata
[static]
 

Definition at line 2500 of file orcaplugin.C.

References qmdata_t::have_cart_hessian, molfile_qm_metadata_t::have_carthessian, qmdata_t::have_int_hessian, qmdata_t::have_internals, molfile_qm_metadata_t::have_inthessian, qmdata_t::have_normal_modes, molfile_qm_metadata_t::have_normalmodes, molfile_qm_metadata_t::have_sysinfo, MOLFILE_RUNTYPE_HESSIAN, molfile_qm_metadata_t::ncart, qmdata_t::nimag, molfile_qm_metadata_t::nimag, qmdata_t::nintcoords, molfile_qm_metadata_t::nintcoords, qmdata_t::num_basis_atoms, molfile_qm_metadata_t::num_basis_atoms, qmdata_t::num_basis_funcs, molfile_qm_metadata_t::num_basis_funcs, qmdata_t::num_shells, molfile_qm_metadata_t::num_shells, qmdata_t::numatoms, qmdata_t::runtype, qmdata_t::wavef_size, and molfile_qm_metadata_t::wavef_size.

Referenced by VMDPLUGIN_init.

int read_orca_rundata void *    mydata,
molfile_qm_t   qm_data
[static]
 

Definition at line 2550 of file orcaplugin.C.

References qmdata_t::angular_momentum, molfile_qm_basis_t::angular_momentum, molfile_qm_basis_t::atomic_number, qmdata_t::atomicnum_per_basisatom, qmdata_t::basis, molfile_qm_basis_t::basis, molfile_qm_t::basis, qmdata_t::basis_string, molfile_qm_sysinfo_t::basis_string, qmdata_t::carthessian, molfile_qm_hessian_t::carthessian, qmdata_t::geometry, molfile_qm_sysinfo_t::geometry, qmdata_t::have_cart_hessian, qmdata_t::have_int_hessian, qmdata_t::have_normal_modes, molfile_qm_t::hess, qmdata_t::imag_modes, molfile_qm_hessian_t::imag_modes, qmdata_t::intensities, molfile_qm_hessian_t::intensities, qmdata_t::inthessian, molfile_qm_hessian_t::inthessian, molfile_qm_sysinfo_t::memory, MOLFILE_RUNTYPE_HESSIAN, qmdata_t::nimag, qmdata_t::nintcoords, qmdata_t::normal_modes, molfile_qm_hessian_t::normalmodes, qmdata_t::nproc, molfile_qm_sysinfo_t::nproc, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_electrons, molfile_qm_sysinfo_t::num_electrons, qmdata_t::num_occupied_A, molfile_qm_sysinfo_t::num_occupied_A, qmdata_t::num_occupied_B, molfile_qm_sysinfo_t::num_occupied_B, qmdata_t::num_prim_per_shell, molfile_qm_basis_t::num_prim_per_shell, qmdata_t::num_shells, qmdata_t::num_shells_per_atom, molfile_qm_basis_t::num_shells_per_atom, qmdata_t::numatoms, molfile_qm_t::run, qmdata_t::runtitle, molfile_qm_sysinfo_t::runtitle, molfile_qm_sysinfo_t::runtype, qmdata_t::runtype, qmdata_t::scftype, molfile_qm_sysinfo_t::scftype, qmdata_t::shell_types, molfile_qm_basis_t::shell_types, qmdata_t::status, molfile_qm_sysinfo_t::status, qmdata_t::totalcharge, molfile_qm_sysinfo_t::totalcharge, qmdata_t::version_string, molfile_qm_sysinfo_t::version_string, qmdata_t::wavef_size, qmdata_t::wavenumbers, and molfile_qm_hessian_t::wavenumbers.

Referenced by VMDPLUGIN_init.

int read_orca_structure void *    mydata,
int *    optflags,
molfile_atom_t   atoms
[static]
 

Definition at line 467 of file orcaplugin.C.

References qm_atom_t::atomicnum, molfile_atom_t::atomicnumber, qmdata_t::atoms, molfile_atom_t::chain, MOLFILE_ATOMICNUMBER, molfile_atom_t::name, qmdata_t::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, molfile_atom_t::type, and qm_atom_t::type.

Referenced by VMDPLUGIN_init.

int read_qm_timestep_metadata void *    mydata,
molfile_qm_timestep_metadata_t   meta
[static]
 

Definition at line 2264 of file orcaplugin.C.

References qmdata_t::atoms, molfile_qm_timestep_metadata::count, get_traj_frame, qm_timestep_t::gradient, molfile_qm_timestep_metadata::has_gradient, qm_wavefunction_t::has_occup, molfile_qm_timestep_metadata::has_occup_per_wavef, qm_wavefunction_t::has_orben, molfile_qm_timestep_metadata::has_orben_per_wavef, qm_timestep_t::have_esp, qm_timestep_t::have_lowdin, qm_timestep_t::have_mulliken, MOLFILE_MAXWAVEPERTS, molfile_qm_timestep_metadata::num_charge_sets, qmdata_t::num_frames, qmdata_t::num_frames_read, qmdata_t::num_frames_sent, qm_wavefunction_t::num_orbitals, molfile_qm_timestep_metadata::num_orbitals_per_wavef, qm_timestep_t::num_scfiter, molfile_qm_timestep_metadata::num_scfiter, molfile_qm_timestep_metadata::num_wavef, qmdata_t::numatoms, qm_timestep_t::numwave, qmdata_t::qm_timestep, qmdata_t::trajectory_done, qm_timestep_t::wave, qmdata_t::wavef_size, and molfile_qm_timestep_metadata::wavef_size.

Referenced by VMDPLUGIN_init.

int read_timestep void *    mydata,
int    natoms,
molfile_timestep_t   ts,
molfile_qm_metadata_t   qm_metadata,
molfile_qm_timestep_t   qm_ts
[static]
 

Definition at line 338 of file qcschemaplugin.c.

References CoeffRowBlock.

Referenced by VMDPLUGIN_init.

int read_timestep_metadata void *    mydata,
molfile_timestep_metadata_t   meta
[static]
 

Definition at line 280 of file qcschemaplugin.c.

Referenced by VMDPLUGIN_init.

std::string reduce const std::string &    str,
const std::string &    fill = " ",
const std::string &    whitespace = " \t\n"
 

Definition at line 534 of file orcaplugin.C.

References trim, and whitespace.

Referenced by get_basis, get_job_info, get_population, and get_scfdata.

int shelltype_int char    type [static]
 

Definition at line 2070 of file orcaplugin.C.

std::vector<std::string> split const std::string &    s,
char    delim
 

Definition at line 512 of file orcaplugin.C.

Referenced by get_basis, get_job_info, get_population, and get_scfdata.

template<typename Out>
void split const std::string &    s,
char    delim,
Out    result
 

Definition at line 501 of file orcaplugin.C.

std::string trim const std::string &    str,
const std::string &    whitespace = " \t"
 

Definition at line 520 of file orcaplugin.C.

References whitespace.

Referenced by get_job_info, and reduce.

VMDPLUGIN_API int VMDPLUGIN_fini void   
 

Definition at line 2362 of file orcaplugin.C.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init void   
 

Definition at line 2330 of file orcaplugin.C.

References molfile_plugin_t::close_file_read, close_orca_read, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, open_orca_read, read_orca_metadata, read_orca_rundata, read_orca_structure, molfile_plugin_t::read_qm_metadata, molfile_plugin_t::read_qm_rundata, read_qm_timestep_metadata, molfile_plugin_t::read_qm_timestep_metadata, molfile_plugin_t::read_structure, molfile_plugin_t::read_timestep, molfile_plugin_t::read_timestep_metadata, vmdplugin_ABIVERSION, VMDPLUGIN_API, VMDPLUGIN_SUCCESS, and VMDPLUGIN_THREADUNSAFE.

VMDPLUGIN_API int VMDPLUGIN_register void *    v,
vmdplugin_register_cb    cb
 

Definition at line 2357 of file orcaplugin.C.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.


Variable Documentation

Matrix* convD
 

Initial value:

 new Matrix("{{ 0, 1, 0, 0, 0},"
                            "{ 0, 0, 1, 0, 0},"
                            "{ 0, 0, 0, 0, 1},"
                            "{-1, 0, 0, 1, 0},"
                            "{-1, 0, 0,-1, 0},"
                            "{ 2, 0, 0, 0, 0}}")

Definition at line 319 of file orcaplugin.C.

Matrix* convF
 

Initial value:

 new Matrix("{{ 0, 0, 0, 0, 1, 0, 0},"
                            "{ 0, 0,-1, 0, 0, 0, 3},"
                            "{-3, 0, 0, 1, 0, 0, 0},"
                            "{ 0,-1, 0, 0, 0,-3, 0},"
                            "{-3, 0, 0,-1, 0, 0, 0},"
                            "{ 0, 4, 0, 0, 0, 0, 0},"
                            "{ 0, 0, 4, 0, 0, 0, 0},"
                            "{ 0,-1, 0, 0, 0, 1, 0},"
                            "{ 0, 0,-1, 0, 0, 0,-1},"
                            "{ 2, 0, 0, 0, 0, 0, 0}}")

Definition at line 326 of file orcaplugin.C.

int dAngMom[18] = {1,0,1, 0,1,1, 1,1,0, 2,0,0, 0,2,0, 0,0,2}
 

Definition at line 1447 of file orcaplugin.C.

Referenced by get_wavefunction.

int fAngMom[30] = {1,1,1, 2,1,0, 2,0,1, 1,2,0, 0,2,1, 1,0,2, 0,1,2, 3,0,0, 0,3,0, 0,0,3}
 

Definition at line 1448 of file orcaplugin.C.

Referenced by get_wavefunction.

molfile_plugin_t plugin [static]
 

Definition at line 2328 of file orcaplugin.C.


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