IGMPlot 3.16 Optimized IGMplot version able to use wfn/wfx/xyz files

Loading...
Searching...
No Matches
Data Structures | Typedefs | Enumerations | Variables
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

enum 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.