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gamessplugin.h File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <errno.h>
#include <time.h>
#include <math.h>
#include "molfile_plugin.h"

Go to the source code of this file.

Compounds

struct  gamess_temp
struct  gamessdata
struct  mode_data

Defines

#define MAXQMATOMS   1000
#define MAXBASISFUNCTIONS   1000
#define MY_PI   3.1415926535897932384626433832795029L
#define BOHR_TO_ANGS   0.529177
#define HARTREE_TO_KCAL   627.503
#define MAX_GRIDPOINTS   20000
#define FALSE   0
#define TRUE   1
#define ENERGY   1
#define OPTIMIZE   2
#define SADPOINT   3
#define HESSIAN   4
#define RHF   1
#define UHF   2
#define ROHF   3
#define GVB   4
#define MCSCF   5

Functions

int parse_gamess_log_static (void *, int *)
int have_gamess (void *)
int get_gbasis (void *)
int check_contrl (void *)
void get_time (char *)
char * chop_string_all (char *)
char * chop_string_nl (char *)
float renorm_coefficient (float, float, char)
int get_runtitle (void *)
int get_initial_info (void *)
int get_basis (void *)
int get_proc_mem (void *)
int get_guess (void *)
int atomic_basis (int, void *, float *, char *, int *, int *)
int get_wavefunction (void *)
int get_num_orbitals (void *)
int orbital_grid_driver (void *)
int have_supported_gbasis (void *)
int find_homo (void *)
int get_system_dimensions (void *)
int calculate_orbital (void *)
int get_trajectory (void *, molfile_timestep_t *, int)
int get_int_coords (void *)
int get_cart_hessian (void *)
int get_normal_modes (void *)
float orbital_at_grid_xyz (void *, float *, float, float, float, float)
int animate_normal_mode (void *, unsigned int)
int initialize_animated_mode (void *)
void eatline (FILE *fd)
float calculate_wavefunction (void *, float *, float, float, float, float)


Define Documentation

#define BOHR_TO_ANGS   0.529177
 

Definition at line 59 of file gamessplugin.h.

Referenced by get_initial_info, and get_int_coords.

#define ENERGY   1
 

Definition at line 81 of file gamessplugin.h.

Referenced by check_contrl, get_initial_info, parse_gamess_log_static, and read_next_timestep.

#define FALSE   0
 

Definition at line 76 of file gamessplugin.h.

Referenced by calculate_orbital, check_contrl, get_basis, get_cart_hessian, get_initial_info, get_int_coords, get_normal_modes, get_system_dimensions, get_wavefunction, have_supported_gbasis, initialize_animated_mode, molecule_mdl, open_gamess_read, orbital_at_grid_xyz, orbital_grid_driver, parse_gamess_log_static, and read_next_timestep.

#define GVB   4
 

Definition at line 91 of file gamessplugin.h.

Referenced by check_contrl.

#define HARTREE_TO_KCAL   627.503
 

Definition at line 63 of file gamessplugin.h.

Referenced by get_int_coords.

#define HESSIAN   4
 

Definition at line 84 of file gamessplugin.h.

Referenced by check_contrl, close_gamess_read, get_initial_info, and read_next_timestep.

#define MAX_GRIDPOINTS   20000
 

Definition at line 69 of file gamessplugin.h.

Referenced by calculate_orbital.

#define MAXBASISFUNCTIONS   1000
 

Definition at line 51 of file gamessplugin.h.

Referenced by get_basis.

#define MAXQMATOMS   1000
 

Definition at line 44 of file gamessplugin.h.

Referenced by get_basis, and get_initial_info.

#define MCSCF   5
 

Definition at line 92 of file gamessplugin.h.

Referenced by check_contrl.

#define MY_PI   3.1415926535897932384626433832795029L
 

Definition at line 55 of file gamessplugin.h.

Referenced by renorm_coefficient.

#define OPTIMIZE   2
 

Definition at line 82 of file gamessplugin.h.

Referenced by check_contrl, and read_next_timestep.

#define RHF   1
 

Definition at line 88 of file gamessplugin.h.

Referenced by check_contrl.

#define ROHF   3
 

Definition at line 90 of file gamessplugin.h.

Referenced by check_contrl.

#define SADPOINT   3
 

Definition at line 83 of file gamessplugin.h.

Referenced by check_contrl, and read_next_timestep.

#define TRUE   1
 

Definition at line 77 of file gamessplugin.h.

Referenced by animate_normal_mode, calculate_orbital, check_contrl, find_homo, get_basis, get_cart_hessian, get_gbasis, get_guess, get_initial_info, get_int_coords, get_normal_modes, get_num_orbitals, get_proc_mem, get_runtitle, get_system_dimensions, get_trajectory, get_wavefunction, have_gamess, have_supported_gbasis, initialize_animated_mode, molecule_mdl, open_gamess_read, orbital_at_grid_xyz, orbital_grid_driver, and parse_gamess_log_static.

#define UHF   2
 

Definition at line 89 of file gamessplugin.h.

Referenced by check_contrl.


Function Documentation

int animate_normal_mode void *   ,
unsigned    int
[static]
 

Definition at line 1210 of file gamessplugin.c.

Referenced by get_initial_info.

int atomic_basis int   ,
void *   ,
float *   ,
char *   ,
int *   ,
int *   
[static]
 

Definition at line 2425 of file gamessplugin.c.

Referenced by get_basis.

int calculate_orbital void *    [static]
 

Definition at line 2952 of file gamessplugin.c.

Referenced by orbital_grid_driver.

float calculate_wavefunction void *   ,
float *   ,
float   ,
float   ,
float   ,
float   
 

int check_contrl void *    [static]
 

Referenced by parse_gamess_log_static.

char* chop_string_all char *   
 

Definition at line 4152 of file gamessplugin.c.

char* chop_string_nl char *   
 

Definition at line 4175 of file gamessplugin.c.

void eatline FILE *    fd [static]
 

Definition at line 568 of file gamessplugin.h.

int find_homo void *    [static]
 

Definition at line 2864 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int get_basis void *    [static]
 

Definition at line 2201 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int get_cart_hessian void *    [static]
 

Definition at line 1636 of file gamessplugin.c.

Referenced by get_initial_info.

int get_gbasis void *    [static]
 

Referenced by parse_gamess_log_static.

int get_guess void *    [static]
 

Definition at line 2150 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int get_initial_info void *    [static]
 

Definition at line 805 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int get_int_coords void *    [static]
 

Definition at line 1749 of file gamessplugin.c.

Referenced by get_initial_info.

int get_normal_modes void *    [static]
 

Definition at line 1294 of file gamessplugin.c.

Referenced by get_initial_info.

int get_num_orbitals void *    [static]
 

Definition at line 2605 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int get_proc_mem void *    [static]
 

Referenced by parse_gamess_log_static.

int get_runtitle void *    [static]
 

Referenced by parse_gamess_log_static.

int get_system_dimensions void *    [static]
 

Definition at line 3448 of file gamessplugin.c.

Referenced by orbital_grid_driver.

void get_time char *    [static]
 

Definition at line 4122 of file gamessplugin.c.

Referenced by open_gamess_read.

int get_trajectory void *   ,
molfile_timestep_t  ,
int   
[static]
 

Definition at line 701 of file gamessplugin.c.

Referenced by read_next_timestep.

int get_wavefunction void *    [static]
 

Definition at line 2710 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int have_gamess void *    [static]
 

Referenced by open_gamess_read.

int have_supported_gbasis void *    [static]
 

Referenced by parse_gamess_log_static.

int initialize_animated_mode void *    [static]
 

Definition at line 1161 of file gamessplugin.c.

Referenced by get_initial_info.

float orbital_at_grid_xyz void *   ,
float *   ,
float   ,
float   ,
float   ,
float   
 

Definition at line 4197 of file gamessplugin.c.

Referenced by calculate_orbital.

int orbital_grid_driver void *    [static]
 

Definition at line 2919 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

int parse_gamess_log_static void *   ,
int *   
[static]
 

Definition at line 607 of file gamessplugin.c.

Referenced by open_gamess_read.

float renorm_coefficient float   ,
float   ,
char   
 

Definition at line 2378 of file gamessplugin.c.

Referenced by atomic_basis.


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