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Precommit: Prettify tools directory (Part III) #8180

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307 changes: 175 additions & 132 deletions tools/01_NAO_generation/SIAB/src_tools/Gram_Schmidt_Orth.h
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Original file line number Diff line number Diff line change
@@ -1,156 +1,199 @@
#ifndef GRAM_SCHMIDT_ORTH_H
#define GRAM_SCHMIDT_ORTH_H

#include<cstddef>
#include<exception>
#include <cstddef>
#include <exception>
using std::exception;

class GS_Orth_Coordinate: public exception{};
class GS_Orth_Coordinate : public exception
{
};

template<typename Func_Type, typename R_Type=double>
template <typename Func_Type, typename R_Type = double>
class Gram_Schmidt_Orth
{
public:

~Gram_Schmidt_Orth();
Func_Type **orth();

private:
int coordinate; // 0:cartesian, 1:sphere
size_t func_num;
size_t variable_num;
Func_Type **func{nullptr};
R_Type *r{nullptr};
R_Type *r_2{nullptr};
R_Type *rab{nullptr};

private:
bool finish_init{false};

public:

size_t get_coordinate() const { return coordinate; }
Gram_Schmidt_Orth &set_coordinate(size_t coordinate_in)
{
if( 0 != coordinate_in && 1 != coordinate_in) { throw GS_Orth_Coordinate();}
coordinate = coordinate_in;
return *this;
}

size_t get_func_num() const { return func_num; }
Gram_Schmidt_Orth &set_func_num(size_t func_num_in){ func_num = func_num_in; return *this; }

size_t get_variable_num() const { return variable_num; }
Gram_Schmidt_Orth &set_variable_num(size_t variable_num_in){ variable_num = variable_num_in; return *this; }

Func_Type **get_func() const { return func; }
Gram_Schmidt_Orth &set_func(Func_Type **func_in){ func = func_in; return *this; }

R_Type *get_r() const { return r; }
Gram_Schmidt_Orth &set_r(R_Type *r_in){ r = r_in; return *this; }

R_Type *get_r_2() const { return r_2; }

R_Type *get_rab() const { return rab; }
Gram_Schmidt_Orth &set_rab_element(const R_Type &rab_element_in)
{
if(NULL==rab)
rab = new R_Type [variable_num];
for( size_t i(0); i<variable_num; ++i)
rab[i] = rab_element_in;
return *this;
}

private:
void init();
Func_Type cal_norm(Func_Type *func_in);

public:
~Gram_Schmidt_Orth();
Func_Type** orth();

private:
int coordinate; // 0:cartesian, 1:sphere
size_t func_num;
size_t variable_num;
Func_Type** func{nullptr};
R_Type* r{nullptr};
R_Type* r_2{nullptr};
R_Type* rab{nullptr};

private:
bool finish_init{false};

public:
size_t get_coordinate() const
{
return coordinate;
}
Gram_Schmidt_Orth& set_coordinate(size_t coordinate_in)
{
if (0 != coordinate_in && 1 != coordinate_in)
{
throw GS_Orth_Coordinate();
}
coordinate = coordinate_in;
return *this;
}

size_t get_func_num() const
{
return func_num;
}
Gram_Schmidt_Orth& set_func_num(size_t func_num_in)
{
func_num = func_num_in;
return *this;
}

size_t get_variable_num() const
{
return variable_num;
}
Gram_Schmidt_Orth& set_variable_num(size_t variable_num_in)
{
variable_num = variable_num_in;
return *this;
}

Func_Type** get_func() const
{
return func;
}
Gram_Schmidt_Orth& set_func(Func_Type** func_in)
{
func = func_in;
return *this;
}

R_Type* get_r() const
{
return r;
}
Gram_Schmidt_Orth& set_r(R_Type* r_in)
{
r = r_in;
return *this;
}

R_Type* get_r_2() const
{
return r_2;
}

R_Type* get_rab() const
{
return rab;
}
Gram_Schmidt_Orth& set_rab_element(const R_Type& rab_element_in)
{
if (NULL == rab)
rab = new R_Type[variable_num];
for (size_t i(0); i < variable_num; ++i)
rab[i] = rab_element_in;
return *this;
}

private:
void init();
Func_Type cal_norm(Func_Type* func_in);
};

#include "mathzone.h"
#include "lapack_connector.h"
#include "mathzone.h"

template<typename Func_Type, typename R_Type>
void Gram_Schmidt_Orth<Func_Type,R_Type>::init()
template <typename Func_Type, typename R_Type>
void Gram_Schmidt_Orth<Func_Type, R_Type>::init()
{
if(this->finish_init) return;
if(nullptr == this->r_2)
{
this->r_2 = new R_Type[variable_num];
Mathzone::Pointwise_Product( this->variable_num, this->r, this->r, this->r_2);
}
if(nullptr == rab)
{
this->rab = new R_Type[variable_num];
this->rab[0] = 0.0;
for( size_t ir(1); ir<variable_num; ++ir)
{
this->rab[ir] = this->r[ir] - this->r[ir-1];
}
}
this->finish_init = true;
return;
if (this->finish_init)
return;
if (nullptr == this->r_2)
{
this->r_2 = new R_Type[variable_num];
Mathzone::Pointwise_Product(this->variable_num, this->r, this->r, this->r_2);
}
if (nullptr == rab)
{
this->rab = new R_Type[variable_num];
this->rab[0] = 0.0;
for (size_t ir(1); ir < variable_num; ++ir)
{
this->rab[ir] = this->r[ir] - this->r[ir - 1];
}
}
this->finish_init = true;
return;
}

template<typename Func_Type, typename R_Type>
Gram_Schmidt_Orth<Func_Type,R_Type>::~Gram_Schmidt_Orth()
template <typename Func_Type, typename R_Type>
Gram_Schmidt_Orth<Func_Type, R_Type>::~Gram_Schmidt_Orth()
{
delete[]rab;
delete[]r_2;
delete[] rab;
delete[] r_2;
}

template<typename Func_Type, typename R_Type>
Func_Type **Gram_Schmidt_Orth<Func_Type,R_Type>::orth()
template <typename Func_Type, typename R_Type>
Func_Type** Gram_Schmidt_Orth<Func_Type, R_Type>::orth()
{
init();

// Schmidt: hn to en
// e1 = h1 / ||h1||
// gn = hn - \sum{i=1 to n-1}(hn,ei)ei
// en = gn / ||gn||

for( size_t if1(0); if1<func_num; ++if1)
{
for( size_t if2(0); if2<if1; ++if2)
{
// (hn,ei)
Func_Type *mul_func = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product( this->variable_num, this->func[if1], this->func[if2], mul_func);
const Func_Type in_product = cal_norm(mul_func);
delete[]mul_func; mul_func=nullptr;

// hn -(hn,ei)ei
LapackConnector::daxpy( this->variable_num, -in_product, this->func[if2], 1, this->func[if1], 1);
}

// ||gn||
Func_Type *func_2 = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product( this->variable_num, this->func[if1], this->func[if1], func_2);
const Func_Type norm = sqrt(cal_norm(func_2));
delete[]func_2; func_2=nullptr;

// en = gn / ||gn||
LapackConnector::dscal( this->variable_num, 1.0/norm, this->func[if1], 1);
}
return func;
init();

// Schmidt: hn to en
// e1 = h1 / ||h1||
// gn = hn - \sum{i=1 to n-1}(hn,ei)ei
// en = gn / ||gn||

for (size_t if1(0); if1 < func_num; ++if1)
{
for (size_t if2(0); if2 < if1; ++if2)
{
// (hn,ei)
Func_Type* mul_func = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product(this->variable_num, this->func[if1], this->func[if2], mul_func);
const Func_Type in_product = cal_norm(mul_func);
delete[] mul_func;
mul_func = nullptr;

// hn -(hn,ei)ei
LapackConnector::daxpy(this->variable_num, -in_product, this->func[if2], 1, this->func[if1], 1);
}

// ||gn||
Func_Type* func_2 = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product(this->variable_num, this->func[if1], this->func[if1], func_2);
const Func_Type norm = sqrt(cal_norm(func_2));
delete[] func_2;
func_2 = nullptr;

// en = gn / ||gn||
LapackConnector::dscal(this->variable_num, 1.0 / norm, this->func[if1], 1);
}
return func;
}

template<typename Func_Type, typename R_Type>
Func_Type Gram_Schmidt_Orth<Func_Type,R_Type>::cal_norm(Func_Type *func_in)
template <typename Func_Type, typename R_Type>
Func_Type Gram_Schmidt_Orth<Func_Type, R_Type>::cal_norm(Func_Type* func_in)
{
Func_Type norm(0.0);
switch(coordinate)
{
case 0:
Mathzone::Simpson_Integral( this->variable_num, func_in, this->rab, norm);
break;
case 1:
Func_Type *tmp_func = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product( this->variable_num, func_in, this->r_2, tmp_func);
Mathzone::Simpson_Integral( this->variable_num, tmp_func, this->rab, norm);
delete[]tmp_func; tmp_func=nullptr;
break;
}
return norm;
Func_Type norm(0.0);
switch (coordinate)
{
case 0:
Mathzone::Simpson_Integral(this->variable_num, func_in, this->rab, norm);
break;
case 1:
Func_Type* tmp_func = new Func_Type[this->variable_num];
Mathzone::Pointwise_Product(this->variable_num, func_in, this->r_2, tmp_func);
Mathzone::Simpson_Integral(this->variable_num, tmp_func, this->rab, norm);
delete[] tmp_func;
tmp_func = nullptr;
break;
}
return norm;
}
#endif
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