#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) |
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Definition at line 59 of file gamessplugin.h. Referenced by get_initial_info, and get_int_coords. |
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Definition at line 81 of file gamessplugin.h. Referenced by check_contrl, get_initial_info, parse_gamess_log_static, and read_next_timestep. |
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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. |
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Definition at line 91 of file gamessplugin.h. Referenced by check_contrl. |
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Definition at line 63 of file gamessplugin.h. Referenced by get_int_coords. |
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Definition at line 84 of file gamessplugin.h. Referenced by check_contrl, close_gamess_read, get_initial_info, and read_next_timestep. |
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Definition at line 69 of file gamessplugin.h. Referenced by calculate_orbital. |
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Definition at line 51 of file gamessplugin.h. Referenced by get_basis. |
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Definition at line 44 of file gamessplugin.h. Referenced by get_basis, and get_initial_info. |
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Definition at line 92 of file gamessplugin.h. Referenced by check_contrl. |
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Definition at line 55 of file gamessplugin.h. Referenced by renorm_coefficient. |
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Definition at line 82 of file gamessplugin.h. Referenced by check_contrl, and read_next_timestep. |
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Definition at line 88 of file gamessplugin.h. Referenced by check_contrl. |
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Definition at line 90 of file gamessplugin.h. Referenced by check_contrl. |
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Definition at line 83 of file gamessplugin.h. Referenced by check_contrl, and read_next_timestep. |
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Definition at line 89 of file gamessplugin.h. Referenced by check_contrl. |
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Definition at line 1210 of file gamessplugin.c. Referenced by get_initial_info. |
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Definition at line 2425 of file gamessplugin.c. Referenced by get_basis. |
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Definition at line 2952 of file gamessplugin.c. Referenced by orbital_grid_driver. |
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Referenced by parse_gamess_log_static. |
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Definition at line 4152 of file gamessplugin.c. |
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Definition at line 4175 of file gamessplugin.c. |
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Definition at line 568 of file gamessplugin.h. |
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Definition at line 2864 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 2201 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 1636 of file gamessplugin.c. Referenced by get_initial_info. |
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Referenced by parse_gamess_log_static. |
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Definition at line 2150 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 805 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 1749 of file gamessplugin.c. Referenced by get_initial_info. |
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Definition at line 1294 of file gamessplugin.c. Referenced by get_initial_info. |
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Definition at line 2605 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Referenced by parse_gamess_log_static. |
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Referenced by parse_gamess_log_static. |
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Definition at line 3448 of file gamessplugin.c. Referenced by orbital_grid_driver. |
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Definition at line 4122 of file gamessplugin.c. Referenced by open_gamess_read. |
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Definition at line 701 of file gamessplugin.c. Referenced by read_next_timestep. |
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Definition at line 2710 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Referenced by open_gamess_read. |
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Referenced by parse_gamess_log_static. |
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Definition at line 1161 of file gamessplugin.c. Referenced by get_initial_info. |
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Definition at line 4197 of file gamessplugin.c. Referenced by calculate_orbital. |
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Definition at line 2919 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 607 of file gamessplugin.c. Referenced by open_gamess_read. |
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Definition at line 2378 of file gamessplugin.c. Referenced by atomic_basis. |