IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
Loading...
Searching...
No Matches
general.h File Reference

all data types and constant data needed by the rest of the program More...

#include <cmath>
#include <string>
#include <set>
#include <sstream>
#include <iostream>
#include <fstream>
#include <iomanip>
#include <cstdlib>
#include <vector>
Include dependency graph for general.h:
This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Data Structures

struct  norms_t
 Structure used for the storage of all vectors' norms for the gradients (PROMOL treatment) More...
 
struct  param_t
 Structure used for the storage of the parameters read from the parameter file param.igm. More...
 
struct  bond_t
 Structure describing studied bond (QM treatment) More...
 
struct  position_t
 Structure describing one 3D position. More...
 
struct  axis_t
 Structure describing one axis. More...
 
struct  positions_t
 Structure containing a serie of 3D position. More...
 
struct  criticalpoint
 structure to save critical points More...
 

Typedefs

typedef enum PARAM_TYPES param_types_t
 TO DOCUMENT.
 
typedef enum CUBE_TYPES cube_types_t
 The cubes' types.
 
typedef enum OUTPUT_TYPES output_types_t
 The outputs' types.
 
typedef struct criticalpoint criticalpoint
 structure to save critical points
 

Enumerations

enum  PARAM_TYPES
 TO DOCUMENT. More...
 
enum  CUBE_TYPES
 The cubes' types.
 
enum  OUTPUT_TYPES
 The outputs' types.
 

Variables

const double maxElecAccurlev1 = 0.999999
 accuracy for primitive calculation according to the J. Pilme procedure
 
const double BOHRTOA = 0.52917720859
 Value to transform to Bohr to Anstgrom.
 
const double NormCoeff_deltagd2GTO = 0.7183627045
 in the Cylindrical version of IGMPLOT, a Bond Strngth Index is computed
 
const double scoredgThresh = 0.0001
 dgInter threshold used to limit the integration
 
const double scoredg_over_rhoThresh = 0.0010
 other threshold used to limit the integration
 
const double ratioIGMthresholdPRO = 2.0
 threshold used to limit the integration for estimating internal non-cov interactions
 
const double interacThreshold = 0.00005
 intermolecular detection threshold (for the sum of dgInter)
 
const unsigned int NB_KNW_ATMS = 54
 TO DOCUMENT.
 
const double ALPHA = 0.16162045967
 TO DOCUMENT.
 
const double ONE_THIRD = 0.33333333333333
 Value of 1/3.
 
const double FOUR_THIRD = 1.33333333333333
 Value of 4/3.
 
const double FIVE_THIRD = 1.66666666666666
 Value of 5/3.
 
const double R_MAX = 20.0
 cylinder diameter (in bohr)
 
const double DEFAULT_CUTOFF = 0.2
 TO DOCUMENT.
 
const double LN_2 = 0.69314718056
 TO DOCUMENT.
 
const double NaN = 0.0
 TO DOCUMENT.
 
const double PI = 3.141592653589793
 Value of PI.
 
const double THETA_MAX = 2*PI
 2pi rad to go around the cylind
 
const double EPSILON_RAD = 0.00055*PI
 Constant for getRotationMatrix.
 
const double PI_2 = 6.28318530718
 Value of 2*PI.
 
const double PI_4 = 12.5663706144
 Value of 4*PI.
 
const double PI_squared = 9.86960440108936
 Value of PI**2.
 
const double ELF_const = 2.871234000188192
 ELF constant (denominator) (3/10) * (3*PI_squared)^(2/3) = Thomas-Fermi cte.
 
const std::string PARAM_NAMES []
 

Detailed Description

all data types and constant data needed by the rest of the program

Author
Emmanuel

Typedef Documentation

◆ param_types_t

typedef enum PARAM_TYPES param_types_t

TO DOCUMENT.

The parameters' types (KEYWORDS in file param.igm)

Enumeration Type Documentation

◆ PARAM_TYPES

TO DOCUMENT.

The parameters' types (KEYWORDS in file param.igm)

Variable Documentation

◆ PARAM_NAMES

const std::string PARAM_NAMES[]

The parameters' KEYWORDS names Every change in the param_types_t strct (above) must be transmitted to this structure as well.