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Precommit: Prettify tools directory (Part II) #8179

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Merged
mohanchen merged 1 commit into from
Oct 20, 2026
+5,046 −5,023
Merged

Precommit: Prettify tools directory (Part II) #8179

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1,022 changes: 522 additions & 500 deletions tools/01_NAO_generation/SIAB/src_spillage/Calculate_C4.cpp
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65 changes: 36 additions & 29 deletions tools/01_NAO_generation/SIAB/src_spillage/Calculate_C4.h
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Original file line number Diff line number Diff line change
Expand Up @@ -5,35 +5,42 @@

class Calculate_C4
{
public:

Calculate_C4();
~Calculate_C4();

void init( ifstream &ifs, const double &ecut, const double &rcut, const double &tolerence, const int &lmax );
void Test( ifstream &ifs, const double &ecut, const double &tolerence);
void plot( ifstream &ifs );

// Peize Lin add accept_rate 2015-12-24
static void norm_ic( realArray &C4, realArray &accept_rate, const int &ntype, const int &lmax,
const int &nmax, const int &enumber, const double &tolerence,
const double &rcut, const double &dr);

static void Find_Eigenvalues(const int &Enumber, matrix &en,
const int &lmax, const double &rcut, const double &tolerence);

private:

void Test_Orthogonal(const double &rcut, const double &dr,
const int &L, const matrix &en, const int &Enumber, const int &test_ei);

void key_solver(const string &name, const int &L,
const matrix &en, const int &Enumber, double *C4);

static int test;



public:
Calculate_C4();
~Calculate_C4();

void init(ifstream& ifs, const double& ecut, const double& rcut, const double& tolerence, const int& lmax);
void Test(ifstream& ifs, const double& ecut, const double& tolerence);
void plot(ifstream& ifs);

// Peize Lin add accept_rate 2015-12-24
static void norm_ic(realArray& C4,
realArray& accept_rate,
const int& ntype,
const int& lmax,
const int& nmax,
const int& enumber,
const double& tolerence,
const double& rcut,
const double& dr);

static void Find_Eigenvalues(const int& Enumber,
matrix& en,
const int& lmax,
const double& rcut,
const double& tolerence);

private:
void Test_Orthogonal(const double& rcut,
const double& dr,
const int& L,
const matrix& en,
const int& Enumber,
const int& test_ei);

void key_solver(const string& name, const int& L, const matrix& en, const int& Enumber, double* C4);

static int test;
};

#endif
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