abacus-develop/source/source_base/complexmatrix.cpp at develop · maki49/abacus-develop · GitHub

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#include <cassert>

#include <new>

#include <cstdlib>

#include <cstring>

#include <iostream>

#include "complexmatrix.h"

#ifdef __NORMAL

#else

#include "module_external/blas_connector.h"

#endif

namespace ModuleBase

{

// constructor with sizes

ComplexMatrix::ComplexMatrix(const int nrows, const int ncols, const bool flag_zero)

:nr(nrows),

nc(ncols),

size(nrows*ncols),

c(nullptr)

{

if( size )

{

c = new std::complex<double>[size];

if(flag_zero) zero_out();

}

// zero out the ComplexMatrix

void ComplexMatrix::zero_out(void)

{

for (int i=0; i<size; i++) c[i] = std::complex<double>(0.0,0.0);

}

void need_more_memory()

{

std::cout << "\n Sorry to crash... but the running need more momory! Exit." << std::endl;

exit(0);

}

// Copy constructor

ComplexMatrix::ComplexMatrix(const ComplexMatrix &m1)

:nr(m1.nr),

nc(m1.nc),

size(m1.size),

c(nullptr)

{

if(size)

{

c = new std::complex<double>[size];

memcpy( c, m1.c, size*sizeof(std::complex<double>) );

}

// Peize Lin add 2016-08-05

ComplexMatrix::ComplexMatrix( ComplexMatrix && m1 )

:nr(m1.nr),

nc(m1.nc),

size(m1.size),

c(m1.c)

{

m1.nr = m1.nc = m1.size = 0;

m1.c = nullptr;

}

// Peize Lin add 2017-03-29

ComplexMatrix::ComplexMatrix(const matrix &m)

:nr(m.nr),

nc(m.nc),

size(m.nr*m.nc),

c(nullptr)

{

if( size )

{

c = new std::complex<double>[size];

for( int i=0; i<size; ++i)

{

c[i] = m.c[i];

}

// deconstructor

ComplexMatrix::~ComplexMatrix()

{

if(c)

{

delete[] c;

c = nullptr;

}

// reallocate memory for Complex Matrix

void ComplexMatrix::create(const int nr_in, const int nc_in, const bool flag_zero)

{

if( nr_in && nc_in )

{

if(c)

{

const int size_in=nr_in*nc_in;

if( size_in!=nr*nc )

{

delete[] c;

c = new std::complex<double>[size_in];

}

else

{

c = new std::complex<double>[nr_in * nc_in];

}

nr = nr_in;

nc = nc_in;

size = nr*nc;

if(flag_zero) zero_out();

}

else

{

if(c) delete[] c;

c = nullptr;

nr = nr_in;

nc = nc_in;

size = nr*nc;

}

void ComplexMatrix::set_as_identity_matrix(void)

{

for(int i=0; i<nr; i++)

{

for(int j=0; j<nc; j++)

{

if(i==j) c[nc * i + j] = std::complex<double>(1.0, 0.0);

else c[nc * i + j] = std::complex<double>(0.0, 0.0);

}

return;

}

// Adding matrices, as a friend

ComplexMatrix operator+(const ComplexMatrix &m1, const ComplexMatrix &m2)

{

assert(m1.nr == m2.nr);

assert(m2.nc == m2.nc);

ComplexMatrix tm(m1);

tm+=m2;

return tm;

}

// Subtracting matrices, as a friend

ComplexMatrix operator-(const ComplexMatrix &m1, const ComplexMatrix &m2)

{

assert(m1.nr == m2.nr);

assert(m2.nc == m2.nc);

ComplexMatrix tm(m1);

tm-=m2;

return tm;

}

// Multiplying matrices, as a friend

// mprod = m1 * m2

ComplexMatrix operator*(const ComplexMatrix &m1, const ComplexMatrix &m2)

{

assert(m1.nc == m2.nr);

ComplexMatrix mprod(m1.nr, m2.nc);

// mohan add 2021-04-05

#ifdef __NORMAL

std::complex<double> z;

for (int i = 0;i < m1.nr;i++)

{

for (int j = 0;j < m2.nc;j++)

{

z = std::complex<double>(0,0);

for (int k = 0;k < m1.nc;k++)

{

z += m1(i, k) * m2(k, j);

}

mprod(i, j) = z;

}

#else

// Peize Lin accelerate 2017-10-27

BlasConnector::gemm('N', 'N', m1.nr, m2.nc, m1.nc,

1, m1.c, m1.nc, m2.c, m2.nc,

0, mprod.c, mprod.nc);

#endif

return mprod;

}

// Scale a ComplexMatrix

ComplexMatrix operator*(const std::complex<double> &c,const ComplexMatrix &m)

{

ComplexMatrix sm(m);

for (int i=0 ;i<m.size; i++) sm.c[i] *= c;

return sm;

}

// ComplexMatrix scalar

ComplexMatrix operator*(const ComplexMatrix &m,const std::complex<double> &c)

{

ComplexMatrix sm(m);

for (int i = 0;i < m.size;i++) sm.c[i] *= c;

return sm;

}

ComplexMatrix operator*(const double &r,const ComplexMatrix &m)

{

ComplexMatrix sm(m);

for(int i=0; i<m.size; i++) sm.c[i]*= r;

return sm;

}

ComplexMatrix operator*(const ComplexMatrix &m,const double &r)

{

ComplexMatrix sm(m);

for (int i=0; i<m.size; i++) sm.c[i] *= r;

return sm;

}

ComplexMatrix& ComplexMatrix::operator=(const ComplexMatrix &m)

{

this->create(m.nr, m.nc, false);

memcpy( c, m.c, size*sizeof(std::complex<double>) );

return *this;

}

// Peize Lin add 2016-08-05

ComplexMatrix& ComplexMatrix::operator=( ComplexMatrix && m )

{

nr = m.nr; nc = m.nc; size = m.size;

if(c) delete[] c;

c = m.c;

m.nr = m.nc = m.size = 0;

m.c = nullptr;

return *this;

}

ComplexMatrix& ComplexMatrix::operator*=(const std::complex<double> &s)

{

for (int i = 0;i < this->size;i++) c[i] *= s;

return *this;

}

// Accumulate to a ComplexMatrix in place

ComplexMatrix& ComplexMatrix::operator+=(const ComplexMatrix &m)

{

for(int i=0; i<size; i++) this->c[i] += m.c[i];

return *this;

}

// decumulate to a ComplexMatrix in place

ComplexMatrix& ComplexMatrix::operator-=(const ComplexMatrix &m)

{

for(int i=0; i<size; i++) this->c[i] -= m.c[i];

return *this;

}

// Peize Lin add 2017-03-29

matrix ComplexMatrix::real() const

{

matrix m(nr,nc,false);

for( int i=0; i<this->size; ++i) m.c[i] = c[i].real();

return m;

}

// Returns trace of ComplexMatrix

std::complex<double> trace(const ComplexMatrix &m)

{

std::complex<double> tr=std::complex<double>(0,0);

assert(m.nr == m.nc);

for (int i=0; i<m.nr; i++) tr += m(i, i);

return tr;

}

// Do mout += s*min

void scale_accumulate(const std::complex<double> &s,

const ComplexMatrix &min,

ComplexMatrix &mout)

{

assert(min.nr == mout.nr);

assert(min.nc == mout.nc);

for (int j=0; j<min.size; j++)

{

mout.c[j] += s * min.c[j];

}

return;

}

// Do mout[i] += s*min[i]

void scale_accumulate(const int &nmat,

const std::complex<double> &s,

ComplexMatrix **min,

ComplexMatrix **mout)

{

assert(nmat>=0);

for (int i=0; i<nmat; i++)

{

scale_accumulate(s, *min[i], *mout[i]);

}

return;

}

// Do mout = s1*m1 + s2*m2

void scaled_sum(const std::complex<double> &s1,

const ComplexMatrix &m1,

const std::complex<double> &s2,

const ComplexMatrix &m2,

ComplexMatrix &mout)

{

assert(m1.nr == m2.nr);

assert(m1.nr == mout.nr);

assert(m1.nc == m2.nc);

assert(m1.nc == mout.nc);

for(int i=0; i<m1.size; i++)

{

mout.c[i] = s1 * m1.c[i] + s2 * m2.c[i];

}

return;

}

// Does mout[i] = s1*m1[i] + s2*m2[i]

void scaled_sum(const int &nmat,

const std::complex<double> &s1,

ComplexMatrix **m1,

const std::complex<double> &s2,

ComplexMatrix **m2,

ComplexMatrix **mout)

{

assert(nmat>0);

for(int i=0; i<nmat; i++)

{

scaled_sum(s1, *m1[i], s2, *m2[i], *mout[i]);

}

return;

}

double abs2_row(const ComplexMatrix &m,const int ir)

{

double r=0.0;

std::complex<double> z;

for(int ic=0;ic<m.nc;ic++)

{

z = m.c[ m.nc*ir + ic];

r += z.real()*z.real() + z.imag()*z.imag();

}

return r;

}

double abs2_column(const ComplexMatrix &m,const int ic)

{

double r=0.0;

std::complex<double> z;

for(int ir=0;ir<m.nr;ir++)

{

z = m.c[ m.nc*ir + ic ];

r += z.real()*z.real() + z.imag()*z.imag();

}

return r;

}

// returns absolute square magnitude of sum of all ComplexMatrix elements

double abs2(const ComplexMatrix &m)

{

double r=0.0;

std::complex<double> z;

for (int i = 0;i < m.size;i++)

{

z = m.c[i];

r += z.real() * z.real() + z.imag() * z.imag();

}

return r;

}

// Same for an array of matrices

double abs2(const int nmat, ComplexMatrix **m)

{

double r = 0.0;

for (int i = 0;i < nmat;i++)

{

r += abs2(*m[i]);

}

return r;

}

ComplexMatrix transpose(const ComplexMatrix &m, const bool &conjugate)

{

ComplexMatrix tm(m.nc, m.nr, false);

if(conjugate)

for (int i = 0;i < m.nr;i++)

for (int j = 0;j < m.nc;j++)

tm(j, i) = conj ( m(i, j) );

else

for (int i = 0;i < m.nr;i++)

for (int j = 0;j < m.nc;j++)

tm(j, i) = m(i, j);

return tm;

}

ComplexMatrix conj(const ComplexMatrix &m)

{

ComplexMatrix cm( m.nr, m.nc, false );

for(int i=0; i!=m.size; ++i)

cm.c[i] = conj(m.c[i]);

return cm;

}

// Peize Lin add 2021.09.08

std::ostream & ComplexMatrix::print( std::ostream & os, const double threshold_abs, const double threshold_imag ) const

{

for( int ir=0; ir!=this->nr; ++ir )

{

for( int ic=0; ic!=this->nc; ++ic )

{

const std::complex<double> & data = (*this)(ir,ic);

if(std::abs(data)>threshold_abs)

{

if(std::abs(std::imag(data))>threshold_imag)

os<<data<<"\t";

else

os<<std::real(data)<<"\t";

}

else

{

os<<0<<"\t";

}

os<<std::endl;

}

return os;

}

bool ComplexMatrix::checkreal(void) const

{

const double tiny = 1e-12;

for(int i=0;i<this->nr;i++)

{

for(int j=0;j<this->nc;j++)

{

if(std::imag((*this)(i,j)) > tiny)

{

return 0;

}

return 1;

}

abacus-develop/source/source_base/complexmatrix.cpp at develop · maki49/abacus-develop · GitHub

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