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gaussianplugin.h File Reference

#include <stdio.h>
#include "molfile_plugin.h"

Go to the source code of this file.

Compounds

struct  basis_atom_t
struct  gaussiandata
struct  prim_t
struct  qm_atom_t
struct  qm_timestep_t
struct  qm_wavefunction_t
struct  shell_t

Defines

#define FALSE   0
#define TRUE   1
#define RUNTYP_UNKNOWN   0 /**< not set. */
#define RUNTYP_ENERGY   1 /**< total energy, single point run */
#define RUNTYP_OPTIMIZE   2 /**< geometry optimization */
#define RUNTYP_SADPOINT   3 /**< transition state search */
#define RUNTYP_HESSIAN   4 /**< frequency calculation */
#define RUNTYP_SURFACE   5 /**< potential energy scan */
#define RUNTYP_DYNAMICS   6 /**< molecular dynamics or monte carlo */
#define RUNTYP_PROPERTIES   7 /**< wavefunction analysis */
#define SCFTYP_UNKNOWN   0 /**< not set. */
#define SCFTYP_RHF   1 /**< closed shell or restricted wfn. */
#define SCFTYP_UHF   2 /**< open shell or unrestricted wfn. */
#define SCFTYP_ROHF   3 /**< restricted open shell wfn. */
#define SCFTYP_GVB   4 /**< generalized valence bond wfn. */
#define SCFTYP_MCSCF   5 /**< multi-configuration SCF. */
#define SCFTYP_FF   6 /**< force field calculation. */
#define MAX_NUM_WAVE   10


Define Documentation

#define FALSE   0
 

Definition at line 33 of file gaussianplugin.h.

#define MAX_NUM_WAVE   10
 

XXX: check if this can go away.

Definition at line 56 of file gaussianplugin.h.

#define RUNTYP_DYNAMICS   6 /**< molecular dynamics or monte carlo */
 

Definition at line 43 of file gaussianplugin.h.

Referenced by get_final_info, and parse_static_data.

#define RUNTYP_ENERGY   1 /**< total energy, single point run */
 

Definition at line 38 of file gaussianplugin.h.

Referenced by get_contrl.

#define RUNTYP_HESSIAN   4 /**< frequency calculation */
 

Definition at line 41 of file gaussianplugin.h.

Referenced by get_contrl, and get_final_info.

#define RUNTYP_OPTIMIZE   2 /**< geometry optimization */
 

Definition at line 39 of file gaussianplugin.h.

Referenced by get_contrl, get_final_info, and parse_static_data.

#define RUNTYP_PROPERTIES   7 /**< wavefunction analysis */
 

Definition at line 44 of file gaussianplugin.h.

Referenced by parse_static_data.

#define RUNTYP_SADPOINT   3 /**< transition state search */
 

Definition at line 40 of file gaussianplugin.h.

Referenced by get_final_info.

#define RUNTYP_SURFACE   5 /**< potential energy scan */
 

Definition at line 42 of file gaussianplugin.h.

Referenced by get_contrl, and get_final_info.

#define RUNTYP_UNKNOWN   0 /**< not set. */
 

macros describing the RUNTYP

Definition at line 37 of file gaussianplugin.h.

Referenced by open_cpmdlog_read, open_gaussian_read, and parse_static_data.

#define SCFTYP_FF   6 /**< force field calculation. */
 

Definition at line 53 of file gaussianplugin.h.

#define SCFTYP_GVB   4 /**< generalized valence bond wfn. */
 

Definition at line 51 of file gaussianplugin.h.

#define SCFTYP_MCSCF   5 /**< multi-configuration SCF. */
 

Definition at line 52 of file gaussianplugin.h.

#define SCFTYP_RHF   1 /**< closed shell or restricted wfn. */
 

Definition at line 48 of file gaussianplugin.h.

Referenced by get_contrl, and parse_static_data.

#define SCFTYP_ROHF   3 /**< restricted open shell wfn. */
 

Definition at line 50 of file gaussianplugin.h.

Referenced by get_contrl.

#define SCFTYP_UHF   2 /**< open shell or unrestricted wfn. */
 

Definition at line 49 of file gaussianplugin.h.

Referenced by get_contrl, get_traj_frame, get_wavefunction, and parse_static_data.

#define SCFTYP_UNKNOWN   0 /**< not set. */
 

macros defining the SCFTYP

Definition at line 47 of file gaussianplugin.h.

Referenced by open_cpmdlog_read, and open_gaussian_read.

#define TRUE   1
 

Definition at line 34 of file gaussianplugin.h.


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