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gamessplugin.c File Reference

#include <stdlib.h>
#include <stdarg.h>
#include <string.h>
#include <ctype.h>
#include <errno.h>
#include <time.h>
#include "qmplugin.h"
#include "unit_conversion.h"
#include "periodic_table.h"

Go to the source code of this file.

Compounds

struct  gmsdata

Defines

#define ANGSTROM   0
#define BOHR   1
#define PRINTERR   (void)(0)
#define GET_LINE(x, y)   if (!fgets(x, sizeof(x), y)) return FALSE
#define NOTFOUND   0
#define FOUND   1
#define STOPPED   2
#define GAMESSUNKNOWN   0
#define GAMESSPRE20050627   1
#define GAMESSPOST20050627   2
#define FIREFLY8PRE6695   3
#define FIREFLY8POST6695   4
#define TORF(x)   (x ? "T" : "F")

Functions

int parse_static_data (qmdata_t *, int *)
void print_input_data (qmdata_t *)
int have_gamess (qmdata_t *, gmsdata *)
int get_proc_mem (qmdata_t *, gmsdata *)
int get_basis_options (qmdata_t *)
int get_runtitle (qmdata_t *)
int get_input_structure (qmdata_t *data, gmsdata *gms)
int get_basis_stats (qmdata_t *)
int get_contrl_firefly (qmdata_t *)
int get_contrl (qmdata_t *)
int get_properties_input (qmdata_t *)
int get_symmetry (qmdata_t *)
int get_guess_options (qmdata_t *)
int get_mcscf (qmdata_t *data)
int get_final_properties (qmdata_t *)
int get_coordinates (FILE *file, qm_atom_t **atoms, int unit, int *numatoms)
int get_fmoxyz (FILE *file, qm_atom_t **atoms, int unit, int *numatoms)
int get_basis (qmdata_t *)
int read_shell_primitives (qmdata_t *, prim_t **prim, char *shelltype, int icoeff, int pcgamess)
int shelltype_int (char type)
int fill_basis_arrays (qmdata_t *)
int read_first_frame (qmdata_t *)
int get_traj_frame (qmdata_t *, qm_atom_t *, int)
int analyze_traj (qmdata_t *, gmsdata *)
int get_scfdata (qmdata_t *, qm_timestep_t *)
int check_add_wavefunctions (qmdata_t *data, qm_timestep_t *ts)
int get_wavefunction (qmdata_t *, qm_timestep_t *, qm_wavefunction_t *)
int read_coeff_block (FILE *file, int wavef_size, float *wave_coeff, int *angular_momentum)
int read_localized_orbitals (qmdata_t *data)
int get_population (qmdata_t *, qm_timestep_t *)
int get_gradient (qmdata_t *, qm_timestep_t *ts)
int get_final_gradient (qmdata_t *, qm_timestep_t *ts)
int get_esp_charges (qmdata_t *data)
int get_int_coords (qmdata_t *)
int get_int_hessian (qmdata_t *)
int get_cart_hessian (qmdata_t *)
int get_normal_modes (qmdata_t *)
void * open_gamess_read (const char *filename, const char *filetype, int *natoms)
int read_gamess_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
int read_gamess_metadata (void *mydata, molfile_qm_metadata_t *metadata)
int read_gamess_rundata (void *mydata, molfile_qm_t *qm_data)
void close_gamess_read (void *mydata)
VMDPLUGIN_API int VMDPLUGIN_init (void)
VMDPLUGIN_API int VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int VMDPLUGIN_fini (void)

Variables

molfile_plugin_t plugin


Define Documentation

#define ANGSTROM   0
 

Definition at line 159 of file gamessplugin.c.

#define BOHR   1
 

Definition at line 160 of file gamessplugin.c.

Referenced by get_coordinates, and get_fmoxyz.

#define FIREFLY8POST6695   4
 

Definition at line 192 of file gamessplugin.c.

Referenced by analyze_traj, and have_gamess.

#define FIREFLY8PRE6695   3
 

Definition at line 191 of file gamessplugin.c.

Referenced by analyze_traj, and have_gamess.

#define FOUND   1
 

Definition at line 184 of file gamessplugin.c.

Referenced by analyze_traj, get_basis, get_basis_options, get_cart_hessian, get_esp_charges, get_final_gradient, get_gradient, get_guess_options, get_input_structure, get_int_coords, get_int_hessian, get_mcscf, get_population, get_runtitle, get_symmetry, and get_traj_frame.

#define GAMESSPOST20050627   2
 

Definition at line 190 of file gamessplugin.c.

Referenced by analyze_traj, and have_gamess.

#define GAMESSPRE20050627   1
 

Definition at line 189 of file gamessplugin.c.

Referenced by analyze_traj, and have_gamess.

#define GAMESSUNKNOWN   0
 

Definition at line 188 of file gamessplugin.c.

Referenced by open_gamess_read.

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

Definition at line 180 of file gamessplugin.c.

#define NOTFOUND   0
 

Definition at line 183 of file gamessplugin.c.

#define PRINTERR   (void)(0)
 

Definition at line 173 of file gamessplugin.c.

Referenced by fill_basis_arrays, get_cart_hessian, get_esp_charges, get_final_gradient, get_gradient, get_int_coords, get_int_hessian, get_normal_modes, get_population, get_wavefunction, and open_gamess_read.

#define STOPPED   2
 

Definition at line 185 of file gamessplugin.c.

#define TORF      (x ? "T" : "F")
 

Definition at line 995 of file gamessplugin.c.


Function Documentation

int analyze_traj qmdata_t  ,
gmsdata  
[static]
 

Definition at line 3131 of file gamessplugin.c.

References eatline, qmdata_t::end_of_traj, qmdata_t::file, qmdata_t::filepos_array, FIREFLY8POST6695, FIREFLY8PRE6695, FOUND, GAMESSPOST20050627, GAMESSPRE20050627, GET_LINE, goto_keyline, have_keyline, qmdata_t::max_opt_steps, MOLFILE_QMSTATUS_FILE_TRUNCATED, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_OPT_NOT_CONV, MOLFILE_QMSTATUS_SCF_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, qmdata_t::num_frames, qmdata_t::opt_tol, pass_keyline, qmdata_t::qm_timestep, qmdata_t::runtype, qmdata_t::status, trimleft, and gmsdata::version.

int check_add_wavefunctions qmdata_t   data,
qm_timestep_t   ts
[static]
 

Definition at line 3462 of file gamessplugin.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.

void close_gamess_read void *    mydata [static]
 

Definition at line 839 of file gamessplugin.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.

int fill_basis_arrays qmdata_t   [static]
 

Definition at line 2634 of file gamessplugin.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, qmdata_t::format_specific_data, gmsdata::have_fmo, 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   [static]
 

Definition at line 2427 of file gamessplugin.c.

References qmdata_t::basis_set, eatline, qmdata_t::file, fill_basis_arrays, qmdata_t::format_specific_data, FOUND, qmdata_t::gbasis, GET_LINE, gmsdata::have_pcgamess, basis_atom_t::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, read_shell_primitives, basis_atom_t::shell, shelltype_int, and shell_t::type.

int get_basis_options qmdata_t   [static]
 

Definition at line 1289 of file gamessplugin.c.

References qmdata_t::basis_string, eatline, qmdata_t::file, FOUND, qmdata_t::gbasis, GET_LINE, and pass_keyline.

int get_basis_stats qmdata_t   [static]
 

Definition at line 2254 of file gamessplugin.c.

References qmdata_t::file, qmdata_t::format_specific_data, GET_LINE, gmsdata::have_pcgamess, qmdata_t::multiplicity, qmdata_t::num_electrons, qmdata_t::num_occupied_A, qmdata_t::num_occupied_B, pass_keyline, qmdata_t::totalcharge, and qmdata_t::wavef_size.

Referenced by parse_static_data.

int get_cart_hessian qmdata_t   [static]
 

Definition at line 4345 of file gamessplugin.c.

References qmdata_t::carthessian, eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::have_cart_hessian, qmdata_t::numatoms, pass_keyline, and PRINTERR.

Referenced by get_final_properties.

int get_contrl qmdata_t   [static]
 

Definition at line 1853 of file gamessplugin.c.

References CI_ALDET, CI_CIS, CI_FSOCI, CI_GENCI, CI_GUGA, CI_NONE, CI_ORMAS, CI_UNKNOWN, qmdata_t::citype, eatline, qmdata_t::file, qmdata_t::geometry, GET_LINE, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_RUNTYPE_UNKNOWN, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_NONE, MOLFILE_SCFTYPE_RHF, MOLFILE_SCFTYPE_ROHF, MOLFILE_SCFTYPE_UHF, qmdata_t::mplevel, pass_keyline, qmdata_t::runtype, and qmdata_t::scftype.

int get_contrl_firefly qmdata_t   [static]
 

Definition at line 1711 of file gamessplugin.c.

References CI_ALDET, CI_CIS, CI_FSOCI, CI_GENCI, CI_GUGA, CI_NONE, CI_ORMAS, CI_UNKNOWN, qmdata_t::citype, eatline, qmdata_t::file, qmdata_t::geometry, GET_LINE, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_RUNTYPE_UNKNOWN, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_NONE, MOLFILE_SCFTYPE_RHF, MOLFILE_SCFTYPE_ROHF, MOLFILE_SCFTYPE_UHF, qmdata_t::mplevel, pass_keyline, qmdata_t::runtype, qmdata_t::scftype, and trimright.

Referenced by parse_static_data.

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

Definition at line 1578 of file gamessplugin.c.

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

int get_esp_charges qmdata_t   data [static]
 

Definition at line 4030 of file gamessplugin.c.

References eatline, qm_timestep_t::esp_charges, qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::have_esp, qmdata_t::num_frames, qmdata_t::numatoms, pass_keyline, PRINTERR, and qmdata_t::qm_timestep.

Referenced by get_final_info, and get_final_properties.

int get_final_gradient qmdata_t  ,
qm_timestep_t   ts
[static]
 

Definition at line 4134 of file gamessplugin.c.

References qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::gradient, qmdata_t::numatoms, pass_keyline, and PRINTERR.

Referenced by get_final_properties.

int get_final_properties qmdata_t   [static]
 

Definition at line 2139 of file gamessplugin.c.

References qmdata_t::end_of_traj, qmdata_t::file, get_cart_hessian, get_esp_charges, get_final_gradient, get_int_hessian, get_normal_modes, get_population, qm_timestep_t::have_mulliken, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, qmdata_t::num_frames, qmdata_t::qm_timestep, read_localized_orbitals, and qmdata_t::runtype.

Referenced by parse_static_data.

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

Definition at line 1646 of file gamessplugin.c.

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

Referenced by get_input_structure.

int get_gradient qmdata_t  ,
qm_timestep_t   ts
[static]
 

Definition at line 4078 of file gamessplugin.c.

References eatline, qmdata_t::file, FOUND, GET_LINE, goto_keyline, qm_timestep_t::gradient, qmdata_t::numatoms, and PRINTERR.

Referenced by get_traj_frame.

int get_guess_options qmdata_t   [static]
 

Definition at line 2378 of file gamessplugin.c.

References eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::guess, and pass_keyline.

Referenced by parse_static_data.

int get_input_structure qmdata_t   data,
gmsdata   gms
[static]
 

Definition at line 1465 of file gamessplugin.c.

References qmdata_t::atoms, eatline, qmdata_t::file, FOUND, get_coordinates, get_fmoxyz, GET_LINE, goto_keyline, gmsdata::have_fmo, qmdata_t::num_frames_read, qmdata_t::numatoms, and pass_keyline.

int get_int_coords qmdata_t   [static]
 

Definition at line 4433 of file gamessplugin.c.

References qmdata_t::angles, qmdata_t::bonds, qmdata_t::dihedrals, eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::have_internals, qmdata_t::impropers, qmdata_t::internal_coordinates, qmdata_t::nangles, qmdata_t::nbonds, qmdata_t::ndiheds, qmdata_t::nimprops, qmdata_t::nintcoords, pass_keyline, and PRINTERR.

Referenced by parse_static_data.

int get_int_hessian qmdata_t   [static]
 

Definition at line 4589 of file gamessplugin.c.

References qmdata_t::angle_force_const, qmdata_t::angles, BOHR_TO_ANGS, qmdata_t::bond_force_const, qmdata_t::bonds, qmdata_t::dihedral_force_const, qmdata_t::dihedrals, eatline, qmdata_t::file, FOUND, GET_LINE, HARTREE_TO_KCAL, qmdata_t::have_int_hessian, qmdata_t::improper_force_const, qmdata_t::impropers, qmdata_t::inthessian, qmdata_t::nangles, qmdata_t::nbonds, qmdata_t::ndiheds, qmdata_t::nimprops, qmdata_t::nintcoords, pass_keyline, and PRINTERR.

Referenced by get_final_properties.

int get_mcscf qmdata_t   data [static]
 

Definition at line 2034 of file gamessplugin.c.

References qmdata_t::file, qmdata_t::format_specific_data, FOUND, GET_LINE, goto_keyline, gmsdata::have_pcgamess, qmdata_t::mcscf_num_core, MOLFILE_SCFTYPE_NONE, pass_keyline, qmdata_t::scftype, and trimright.

Referenced by parse_static_data.

int get_normal_modes qmdata_t   [static]
 

Definition at line 4188 of file gamessplugin.c.

References eatline, qmdata_t::file, GET_LINE, goto_keyline, qmdata_t::have_normal_modes, qmdata_t::imag_modes, qmdata_t::intensities, qmdata_t::nimag, qmdata_t::normal_modes, qmdata_t::numatoms, pass_keyline, PRINTERR, and qmdata_t::wavenumbers.

Referenced by get_final_properties.

int get_population qmdata_t  ,
qm_timestep_t  
[static]
 

Definition at line 3958 of file gamessplugin.c.

References eatline, qmdata_t::file, FOUND, GET_LINE, 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, and PRINTERR.

int get_proc_mem qmdata_t  ,
gmsdata  
[static]
 

Definition at line 1187 of file gamessplugin.c.

References eatline, qmdata_t::file, GET_LINE, gmsdata::have_pcgamess, qmdata_t::memory, and qmdata_t::nproc.

int get_properties_input qmdata_t   [static]
 

Definition at line 1987 of file gamessplugin.c.

Referenced by parse_static_data.

int get_runtitle qmdata_t   [static]
 

Definition at line 1440 of file gamessplugin.c.

References qmdata_t::file, FOUND, GET_LINE, pass_keyline, and qmdata_t::runtitle.

int get_scfdata qmdata_t  ,
qm_timestep_t  
[static]
 

Definition at line 3367 of file gamessplugin.c.

References qmdata_t::file, GET_LINE, goto_keyline, qm_timestep_t::num_scfiter, qm_timestep_t::scfenergies, and trimleft.

int get_symmetry qmdata_t   [static]
 

Definition at line 1996 of file gamessplugin.c.

References qmdata_t::file, FOUND, GET_LINE, goto_keyline, qmdata_t::naxis, qmdata_t::order, qmdata_t::pointgroup, and trimright.

Referenced by parse_static_data.

int get_traj_frame qmdata_t  ,
qm_atom_t  ,
int   
[static]
 

Definition at line 2847 of file gamessplugin.c.

References add_wavefunction, qmdata_t::atoms, check_add_wavefunctions, CI_CIS, CI_GUGA, qmdata_t::citype, del_wavefunction, eatline, qmdata_t::end_of_traj, qm_wavefunction_t::energy, qm_wavefunction_t::exci, qmdata_t::file, qmdata_t::filepos_array, qmdata_t::format_specific_data, FOUND, get_coordinates, get_gradient, GET_LINE, get_population, get_scfdata, get_wavefunction, goto_keyline, qm_wavefunction_t::has_occup, gmsdata::have_fmo, qm_timestep_t::have_mulliken, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_OPT_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_WAVE_MCSCFNAT, MOLFILE_WAVE_MCSCFOPT, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::naxis, qmdata_t::num_frames, qmdata_t::num_frames_read, qm_wavefunction_t::num_orbitals, qm_timestep_t::numwave, qm_wavefunction_t::orb_occupancies, pass_keyline, qmdata_t::pointgroup, qmdata_t::qm_timestep, qmdata_t::runtype, qmdata_t::status, symmetry_expand, trimleft, qm_atom_t::type, qm_timestep_t::wave, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

int get_wavefunction qmdata_t  ,
qm_timestep_t  ,
qm_wavefunction_t  
[static]
 

Definition at line 3562 of file gamessplugin.c.

References qmdata_t::angular_momentum, eatline, eatwhitelines, qm_wavefunction_t::exci, qmdata_t::file, GET_LINE, qm_wavefunction_t::has_occup, qm_wavefunction_t::has_orben, qm_wavefunction_t::info, qmdata_t::mcscf_num_core, MOLFILE_BUFSIZ, MOLFILE_QMSTATUS_FILE_TRUNCATED, MOLFILE_WAVE_BOYS, MOLFILE_WAVE_CANON, MOLFILE_WAVE_CINATUR, MOLFILE_WAVE_GEMINAL, MOLFILE_WAVE_MCSCFNAT, MOLFILE_WAVE_MCSCFOPT, MOLFILE_WAVE_PIPEK, MOLFILE_WAVE_RUEDEN, MOLFILE_WAVE_UNKNOWN, qm_wavefunction_t::num_orbitals, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, pass_keyline, PRINTERR, read_coeff_block, qm_wavefunction_t::spin, qmdata_t::status, trimleft, trimright, qm_wavefunction_t::type, qm_wavefunction_t::wave_coeffs, and qmdata_t::wavef_size.

int have_gamess qmdata_t  ,
gmsdata  
[static]
 

Definition at line 1099 of file gamessplugin.c.

References qmdata_t::file, FIREFLY8POST6695, FIREFLY8PRE6695, GAMESSPOST20050627, GAMESSPRE20050627, GET_LINE, goto_keyline, gmsdata::have_pcgamess, gmsdata::version, and qmdata_t::version_string.

Referenced by open_gamess_read.

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

Definition at line 375 of file gamessplugin.c.

References qmdata_t::file, qmdata_t::format_specific_data, GAMESSUNKNOWN, gmsdata::have_fmo, have_gamess, gmsdata::have_pcgamess, init_qmdata, parse_static_data, PRINTERR, gmsdata::version, and qmdata_t::version_string.

Referenced by VMDPLUGIN_init.

int parse_static_data qmdata_t  ,
int *   
[static]
 

Definition at line 910 of file gamessplugin.c.

References analyze_traj, qmdata_t::format_specific_data, get_basis, get_basis_options, get_basis_stats, get_contrl, get_contrl_firefly, get_final_properties, get_guess_options, get_input_structure, get_int_coords, get_mcscf, get_proc_mem, get_properties_input, get_runtitle, get_symmetry, gmsdata::have_pcgamess, MOLFILE_SCFTYPE_MCSCF, qmdata_t::num_frames_read, qmdata_t::num_frames_sent, qmdata_t::numatoms, print_input_data, read_first_frame, and qmdata_t::scftype.

void print_input_data qmdata_t   [static]
 

Definition at line 997 of file gamessplugin.c.

References ANGS_TO_BOHR, qm_atom_t::atomicnum, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, qmdata_t::basis_string, prim_t::contraction_coeff, prim_t::exponent, qmdata_t::memory, qmdata_t::multiplicity, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_electrons, qmdata_t::num_occupied_A, qmdata_t::num_occupied_B, 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, qmdata_t::runtitle, basis_atom_t::shell, qmdata_t::shell_types, qmdata_t::totalcharge, shell_t::type, qm_atom_t::type, qmdata_t::wavef_size, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

int read_coeff_block FILE *    file,
int    wavef_size,
float *    wave_coeff,
int *    angular_momentum
[static]
 

Definition at line 3913 of file gamessplugin.c.

References angular_momentum_expon, and GET_LINE.

Referenced by get_wavefunction.

int read_first_frame qmdata_t   [static]
 

Definition at line 2111 of file gamessplugin.c.

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

int read_gamess_metadata void *    mydata,
molfile_qm_metadata_t   metadata
[static]
 

Definition at line 500 of file gamessplugin.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_gamess_rundata void *    mydata,
molfile_qm_t   qm_data
[static]
 

Definition at line 550 of file gamessplugin.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_gamess_structure void *    mydata,
int *    optflags,
molfile_atom_t   atoms
[static]
 

Definition at line 446 of file gamessplugin.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_localized_orbitals qmdata_t   data [static]
 

Definition at line 2206 of file gamessplugin.c.

References add_wavefunction, del_wavefunction, qm_wavefunction_t::energy, qmdata_t::file, get_wavefunction, MOLFILE_WAVE_BOYS, MOLFILE_WAVE_PIPEK, MOLFILE_WAVE_RUEDEN, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::num_frames, qm_timestep_t::num_scfiter, pass_keyline, qmdata_t::qm_timestep, qm_timestep_t::scfenergies, qm_wavefunction_t::spin, and qm_wavefunction_t::type.

Referenced by get_final_properties.

int read_shell_primitives qmdata_t  ,
prim_t **    prim,
char *    shelltype,
int    icoeff,
int    pcgamess
[static]
 

Definition at line 2771 of file gamessplugin.c.

References qmdata_t::file, and GET_LINE.

Referenced by get_basis.

int shelltype_int char    type [static]
 

Definition at line 2595 of file gamessplugin.c.

VMDPLUGIN_API int VMDPLUGIN_fini void   
 

Definition at line 4883 of file gamessplugin.c.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init void   
 

Definition at line 4851 of file gamessplugin.c.

References molfile_plugin_t::close_file_read, close_gamess_read, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, open_gamess_read, read_gamess_metadata, read_gamess_rundata, read_gamess_structure, molfile_plugin_t::read_qm_metadata, molfile_plugin_t::read_qm_rundata, 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 4878 of file gamessplugin.c.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.


Variable Documentation

molfile_plugin_t plugin [static]
 

Definition at line 4849 of file gamessplugin.c.


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