69const std::string ATOM_NAMES_ERIC [] =
71 "H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr"
87 const unsigned int dimZ,
double *** rho,
const double lowerlimit,
const double upperlimit);
101 const unsigned int dimZ,
double *** rho,
const double lowerlimit,
const double upperlimit);
113double getMaxFrom2Matrices(
double*** cube1,
double*** cube2,
double threshold,
const unsigned int dimX,
const unsigned int dimY,
const unsigned int dimZ);
131 unsigned int dimX,
const unsigned int dimY,
const unsigned int dimZ);
146void space(
size_t nbSpaces,
size_t limit=100);
158void printDEBUG(std::string message);
200void computeRotationMatrix(
const double V[3],
const double alpha,
double rotMat[3][3]);
214void print_3_3_matrix(
const double matrix[3][3]);
221std::string getAtomName(
const unsigned int iatom);
236bool invSym33(
double M[3][3],
double MINV[3][3]);
253double distance(
double a[3],
double b[3]);
Eigen-decomposition for symmetric 3x3 real matrices.Public domain, copied from the public domain Java...