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basissetplugin.c File Reference

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

Go to the source code of this file.

Defines

#define ANGSTROM   0
#define BOHR   1
#define SPIN_ALPHA   0
#define SPIN_BETA   1
#define PRINTERR   (void)(0)
#define GET_LINE(x, y)   if (!fgets(x, sizeof(x), y)) return FALSE
#define UNK_SHELL   -666
#define SPD_D_SHELL   -5
#define SPD_P_SHELL   -4
#define SPD_S_SHELL   -3
#define SP_S_SHELL   -2
#define SP_P_SHELL   -1
#define S_SHELL   0
#define P_SHELL   1
#define D_SHELL   2
#define F_SHELL   3
#define G_SHELL   4
#define H_SHELL   5
#define FOUND   1
#define STOPPED   2
#define NUM_ELEMENTS   109
#define TORF(x)   (x ? "T" : "F")

Functions

void print_input_data (qmdata_t *)
int get_basis (qmdata_t *)
int read_shell_primitives (qmdata_t *, prim_t **prim, char *shellsymm, int icoeff)
int shelltype_int (char type)
int fill_basis_arrays (qmdata_t *)
void * open_basis_read (const char *filename, const char *filetype, int *natoms)
int read_basis_metadata (void *mydata, molfile_qm_metadata_t *metadata)
int read_basis_rundata (void *mydata, molfile_qm_t *qm_data)
void close_basis_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

const char * elements []
molfile_plugin_t plugin

Define Documentation

#define ANGSTROM   0
 

Definition at line 40 of file basissetplugin.c.

#define BOHR   1
 

Definition at line 41 of file basissetplugin.c.

#define D_SHELL   2
 

Definition at line 69 of file basissetplugin.c.

Referenced by shelltype_int.

#define F_SHELL   3
 

Definition at line 70 of file basissetplugin.c.

Referenced by shelltype_int.

#define FOUND   1
 

Definition at line 74 of file basissetplugin.c.

#define G_SHELL   4
 

Definition at line 71 of file basissetplugin.c.

Referenced by shelltype_int.

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

Definition at line 59 of file basissetplugin.c.

Referenced by analyze_traj, get_basis, get_basis_options, get_basis_stats, get_cart_hessian, get_contrl, get_contrl_firefly, get_coordinates, get_esp_charges, get_final_gradient, get_fmoxyz, get_gradient, get_guess_options, get_input_structure, get_int_coordinates, 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_cpmd, have_gamess, have_gaussian, have_orca, parse_static_data, read_coeff_block, and read_shell_primitives.

#define H_SHELL   5
 

Definition at line 72 of file basissetplugin.c.

#define NUM_ELEMENTS   109
 

Definition at line 77 of file basissetplugin.c.

Referenced by fill_basis_arrays.

#define P_SHELL   1
 

Definition at line 68 of file basissetplugin.c.

Referenced by shelltype_int.

#define PRINTERR   (void)(0)
 

Definition at line 52 of file basissetplugin.c.

Referenced by fill_basis_arrays, and open_basis_read.

#define S_SHELL   0
 

Definition at line 67 of file basissetplugin.c.

Referenced by shelltype_int.

#define SP_P_SHELL   -1
 

Definition at line 66 of file basissetplugin.c.

Referenced by get_basis, and shelltype_int.

#define SP_S_SHELL   -2
 

Definition at line 65 of file basissetplugin.c.

Referenced by shelltype_int.

#define SPD_D_SHELL   -5
 

Definition at line 62 of file basissetplugin.c.

#define SPD_P_SHELL   -4
 

Definition at line 63 of file basissetplugin.c.

#define SPD_S_SHELL   -3
 

Definition at line 64 of file basissetplugin.c.

#define SPIN_ALPHA   0
 

Definition at line 42 of file basissetplugin.c.

#define SPIN_BETA   1
 

Definition at line 43 of file basissetplugin.c.

#define STOPPED   2
 

Definition at line 75 of file basissetplugin.c.

#define TORF (  x    )     (x ? "T" : "F")
 

Definition at line 309 of file basissetplugin.c.

#define UNK_SHELL   -666
 

Definition at line 61 of file basissetplugin.c.

Referenced by shelltype_int.

Function Documentation

void close_basis_read (  void *    mydata )  [static]
 

Definition at line 276 of file basissetplugin.c.

References qmdata_t::angular_momentum, qmdata_t::atomicnum_per_basisatom, qmdata_t::basis, qmdata_t::basis_set, qmdata_t::file, qmdata_t::filepos_array, qmdata_t::num_basis_atoms, qmdata_t::num_prim_per_shell, qmdata_t::num_shells_per_atom, basis_atom_t::numshells, shell_t::prim, basis_atom_t::shell, and qmdata_t::shell_types.

Referenced by VMDPLUGIN_init.

int fill_basis_arrays (  qmdata_t *    )  [static]
 

Definition at line 528 of file basissetplugin.c.

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

int get_basis (  qmdata_t *    )  [static]
 

Definition at line 364 of file basissetplugin.c.

References qmdata_t::basis_set, qmdata_t::file, fill_basis_arrays, GET_LINE, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_shells, shell_t::numprims, basis_atom_t::numshells, pass_keyline, shell_t::prim, read_shell_primitives, basis_atom_t::shell, shelltype_int, SP_P_SHELL, and shell_t::type.

void* open_basis_read (  const char *    filename,
const char *    filetype,
int *    natoms
)  [static]
 

Definition at line 147 of file basissetplugin.c.

References qmdata_t::basis_string, qmdata_t::file, get_basis, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_shells, print_input_data, and PRINTERR.

Referenced by VMDPLUGIN_init.

void print_input_data (  qmdata_t *    )  [static]
 

Definition at line 311 of file basissetplugin.c.

References basis_atom_t::atomicnum, qmdata_t::basis_set, prim_t::contraction_coeff, prim_t::exponent, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_shells, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, shell_t::prim, basis_atom_t::shell, and shell_t::type.

int read_basis_metadata (  void *    mydata,
molfile_qm_metadata_t *    metadata
)  [static]
 

Definition at line 204 of file basissetplugin.c.

References molfile_qm_metadata_t::have_carthessian, molfile_qm_metadata_t::have_inthessian, molfile_qm_metadata_t::have_normalmodes, molfile_qm_metadata_t::have_sysinfo, molfile_qm_metadata_t::ncart, molfile_qm_metadata_t::nimag, 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, and molfile_qm_metadata_t::wavef_size.

Referenced by VMDPLUGIN_init.

int read_basis_rundata (  void *    mydata,
molfile_qm_t *    qm_data
)  [static]
 

Definition at line 235 of file basissetplugin.c.

References 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::num_basis_atoms, qmdata_t::num_basis_funcs, 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::shell_types, and molfile_qm_basis_t::shell_types.

Referenced by VMDPLUGIN_init.

int read_shell_primitives (  qmdata_t *   ,
prim_t **    prim,
char *    shellsymm,
int    icoeff
)  [static]
 

Definition at line 639 of file basissetplugin.c.

References qmdata_t::file, and GET_LINE.

int shelltype_int (  char    type )  [static]
 

Definition at line 487 of file basissetplugin.c.

References D_SHELL, F_SHELL, G_SHELL, P_SHELL, S_SHELL, SP_P_SHELL, SP_S_SHELL, and UNK_SHELL.

VMDPLUGIN_API int VMDPLUGIN_fini (  void    ) 
 

Definition at line 737 of file basissetplugin.c.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init (  void    ) 
 

Definition at line 705 of file basissetplugin.c.

References close_basis_read, molfile_plugin_t::close_file_read, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, open_basis_read, molfile_plugin_t::open_file_read, read_basis_metadata, read_basis_rundata, 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 732 of file basissetplugin.c.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

Variable Documentation

const char* elements[] [static]
 

Initial value:

 { 
  "(unknown)", "HYDROGEN", "HELIUM", "LITHIUM", "BERYLLIUM", "BORON",
  "CARBON", "NITROGEN", "OXYGEN", "FLUORINE", "NEON",
  "SODIUM", "MAGNESIUM", "ALUMINUM", "SILICON", "PHOSPHOROUS",
  "SULFUR", "CHLORINE", "ARGON", "POTASSIUM", "CALCIUM", "SCANDIUM",
  "TITANIUM", "VANADIUM", "CHROMIUM", "MANGANESE", "IRON", "COBALT",
  "NICKEL", "COPPER", "ZINC", "GALLIUM", "GERMANIUM", "ARSENIC",
  "SELENIUM", "BROMINE", "KRYPTON",
  "RUBIDIUM", "STRONTIUM", "YTTRIUM", "ZIRCONIUM", "NIOBIUM",
  "MOLYBDENUM", "TECHNETIUM", "RUTHENIUM", "RHODIUM", "PALLADIUM",
  "SILVER", "CADMIUM", "INDIUM", "TIN", "ANTIMONY", "TELLURIUM",
  "IODINE", "XENON",
  "CESIUM", "BARIUM", "LANTHANUM", "CER", "PRASEODYMIUM", "NEODYMIUM",
  "PROMETIUM", "SAMARIUM", "EUROPIUM", "GADOLIUM", "TERBIUM",
  "DYSPROSIUM", "HOLMIUM", "ERBIUM", "THULIUM", "YTTERBIUM", 
  "LUTETIUM", "HAFNIUM", "TANTALUM", "TUNGSTEN", "RHENIUM", "OSMIUM",
  "IRIDIUM", "PLATINUM", "GOLD", "MERCURY", "THALLIUM", "LEAD",
  "BISMUTH", "POLONIUM", "ASTATINE", "RADON",
  "FRANCIUM", "RADIUM", "ACTINIUM", "THORIUM", "PROTACTINIUM", 
  "URANIUM", "NEPTUNIUM", "PLUTONIUM", "AMERICIUM", "CURIUM", 
  "BERKELIUM", "CALIFORNIUM", "EINSTEINIUM", "FERMIUM", "MENDELEVIUM",
  "NOBELIUM", "LAWRENCIUM", "RUTHERFORDIUM", "DUBNIUM", "SEABORGIUM",
  "BOHRIUM", "HASSIUM", "MEITNERIUM"}

Definition at line 81 of file basissetplugin.c.

Referenced by fill_basis_arrays.

molfile_plugin_t plugin [static]
 

Definition at line 703 of file basissetplugin.c.

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