element_covalent_radius.h

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#ifndef ELEMENT_COVALENT_RADIUS
#define ELEMENT_COVALENT_RADIUS
 
#include <map>
#include <string>
 
//The covalent radius is from
//https://www.rsc.org/periodic-table/
//unit in Angstrom
 
namespace ModuleBase
{
 
const std::map<std::string, double> CovalentRadius
= {
{"H"   ,0.32}, //1
{"He"  ,0.37}, //2
{"Li"  ,1.30}, //3
{"Be"  ,0.99}, //4
{"B"   ,0.84}, //5
{"C"   ,0.75}, //6
{"N"   ,0.71}, //7
{"O"   ,0.64}, //8
{"F"   ,0.60}, //9
{"Ne"  ,0.62}, //10
{"Na"  ,1.60}, //11
{"Mg"  ,1.40}, //12
{"Al"  ,1.24}, //13
{"Si"  ,1.14}, //14
{"P"   ,1.09}, //15
{"S"   ,1.04}, //16
{"Cl"  ,1.00}, //17
{"Ar"  ,1.01}, //18
{"K"   ,2.00}, //19
{"Ca"  ,1.74}, //20
{"Sc"  ,1.59}, //21
{"Ti"  ,1.48}, //22
{"V"   ,1.44}, //23
{"Cr"  ,1.30}, //24
{"Mn"  ,1.29}, //25
{"Fe"  ,1.24}, //26
{"Co"  ,1.18}, //27
{"Ni"  ,1.17}, //28
{"Cu"  ,1.22}, //29
{"Zn"  ,1.20}, //30
{"Ga"  ,1.23}, //31
{"Ge"  ,1.20}, //32
{"As"  ,1.20}, //33
{"Se"  ,1.18}, //34
{"Br"  ,1.17}, //35
{"Kr"  ,1.16}, //36
{"Rb"  ,2.15}, //37
{"Sr"  ,1.90}, //38
{"Y"   ,1.76}, //39
{"Zr"  ,1.64}, //40
{"Nb"  ,1.56}, //41
{"Mo"  ,1.46}, //42
{"Tc"  ,1.38}, //43
{"Ru"  ,1.36}, //44
{"Rh"  ,1.34}, //45
{"Pd"  ,1.30}, //46
{"Ag"  ,1.36}, //47
{"Cd"  ,1.40}, //48
{"In"  ,1.42}, //49
{"Sn"  ,1.40}, //50
{"Sb"  ,1.40}, //51
{"Te"  ,1.37}, //52
{"I"   ,1.36}, //53
{"Xe"  ,1.36}, //54
{"Cs"  ,2.38}, //55
{"Ba"  ,2.06}, //56
{"La"  ,1.94}, //57
{"Ce"  ,1.84}, //58
{"Pr"  ,1.90}, //59
{"Nd"  ,1.88}, //60
{"Pm"  ,1.86}, //61
{"Sm"  ,1.85}, //62
{"Eu"  ,1.83}, //63
{"Gd"  ,1.82}, //64
{"Tb"  ,1.81}, //65
{"Dy"  ,1.80}, //66
{"Ho"  ,1.79}, //67
{"Er"  ,1.77}, //68
{"Tm"  ,1.77}, //69
{"Yb"  ,1.78}, //70
{"Lu"  ,1.74}, //71
{"Hf"  ,1.64}, //72
{"Ta"  ,1.58}, //73
{"W"   ,1.50}, //74
{"Re"  ,1.41}, //75
{"Os"  ,1.36}, //76
{"Ir"  ,1.32}, //77
{"Pt"  ,1.30}, //78
{"Au"  ,1.30}, //79
{"Hg"  ,1.32}, //80
{"Tl"  ,1.44}, //81
{"Pb"  ,1.45}, //82
{"Bi"  ,1.50}, //83
{"Po"  ,1.42}, //84
{"At"  ,1.48}, //85
{"Rn"  ,1.46}, //86
{"Fr"  ,2.42}, //87
{"Ra"  ,2.11}, //88
{"Ac"  ,2.01}, //89
{"Th"  ,1.90}, //90
{"Pa"  ,1.84}, //91
{"U"   ,1.83}, //92
{"Np"  ,1.80}, //93
{"Pu"  ,1.80}, //94
{"Am"  ,1.73}, //95
{"Cm"  ,1.68}, //96
{"Bk"  ,1.68}, //97
{"Cf"  ,1.68}, //98
{"Es"  ,1.65}, //99
{"Fm"  ,1.67}, //100
{"Md"  ,1.73}, //101
{"No"  ,1.76}, //102
{"Lr"  ,1.61}, //103
{"Rf"  ,1.57}, //104
{"Db"  ,1.49}, //105
{"Sg"  ,1.43}, //106
{"Bh"  ,1.41}, //107
{"Hs"  ,1.34}, //108
{"Mt"  ,1.29}, //109
{"Ds"  ,1.28}, //110
{"Rg"  ,1.21}, //111
{"Cn"  ,1.22}, //112
{"Nh"  ,1.36}, //113
{"Fl"  ,1.43}, //114
{"Mc"  ,1.62}, //115
{"Lv"  ,1.75}, //116
{"Ts"  ,1.65}, //117
{"Og"  ,1.57}  //118
};
 
}
 
#endif