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

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 [] |
all data types and constant data needed by the rest of the program
| typedef enum PARAM_TYPES param_types_t |
TO DOCUMENT.
The parameters' types (KEYWORDS in file param.igm)
| enum PARAM_TYPES |
TO DOCUMENT.
The parameters' types (KEYWORDS in file param.igm)
| 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.