matrix.cc

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

  return pointer()->get_element(i);
}

RefSCMatrix
RefDiagSCMatrix::operator*(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(dim(),a->coldim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefDiagSCMatrix
RefDiagSCMatrix::operator+(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefDiagSCMatrix ret(dim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::operator-(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefDiagSCMatrix ret(dim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::i() const
{
  require_nonnull();
  
  RefDiagSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->invert_this();
  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::gi() const
{
  require_nonnull();
  
  RefDiagSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->gen_invert_this();
  return ret;
}

int
RefDiagSCMatrix::n() const
{
  if (null()) return 0;
  else return pointer()->dim()->n();
}

RefSCDimension
RefDiagSCMatrix::dim() const
{
  if (null()) return 0;
  else return pointer()->dim();
}

Ref<SCMatrixKit>
RefDiagSCMatrix::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

DiagSCMatrixdouble
RefDiagSCMatrix::operator()(int i) const
{
  return DiagSCMatrixdouble(pointer(),i,i);
}

RefDiagSCMatrix
RefDiagSCMatrix::clone() const
{
  RefDiagSCMatrix r = kit()->diagmatrix(dim());
  return r;
}

RefDiagSCMatrix
RefDiagSCMatrix::copy() const
{
  if (null()) return 0;
  RefDiagSCMatrix v = kit()->diagmatrix(dim());
  v.assign(*this);
  return v;
}

void
RefDiagSCMatrix::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefDiagSCMatrix::assign(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefDiagSCMatrix::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefDiagSCMatrix::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefDiagSCMatrix::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefDiagSCMatrix::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefDiagSCMatrix::accumulate(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefDiagSCMatrix::element_op(const Ref<SCElementOp>&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefDiagSCMatrix::element_op(const Ref<SCElementOp2>&op,
                            const RefDiagSCMatrix&m) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer());
}

void
RefDiagSCMatrix::element_op(const Ref<SCElementOp3>&op,
                            const RefDiagSCMatrix&m,
                            const RefDiagSCMatrix&n) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer(),n.pointer());
}

double
RefDiagSCMatrix::determ() const
{
  return pointer()->determ_this();
}

double
RefDiagSCMatrix::trace() const
{
  return pointer()->trace();
}

void
RefDiagSCMatrix::print(ostream& out) const
{
  print(0,out);
}

void
RefDiagSCMatrix::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefDiagSCMatrix
RefDiagSCMatrix::operator *(double a) const
{
  RefDiagSCMatrix r(copy());
  r.scale(a);
  return r;
}

RefDiagSCMatrix
operator *(double a, const RefDiagSCMatrix& v)
{
  return v*a;
}

void
RefDiagSCMatrix::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefDiagSCMatrix::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefDiagSCMatrix::restore: "
           << "matrix not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

int
RefDiagSCMatrix::nblock() const
{
  BlockedDiagSCMatrix *b = dynamic_cast<BlockedDiagSCMatrix*>(pointer());
  if (b) return b->nblocks();
  return 1;
}

RefDiagSCMatrix
RefDiagSCMatrix::block(int i) const
{
  BlockedDiagSCMatrix *b = dynamic_cast<BlockedDiagSCMatrix*>(pointer());
  if (b) return b->block(i);
  return *this;
}

///////////////////////////////////////////////////////////////////
// RefSCVector members

RefSCVector::RefSCVector()
{
}
             
RefSCVector::RefSCVector (const RefSCVector & o):
  Ref<SCVector> (o)
{
}
             
RefSCVector::RefSCVector (SCVector * o):
  Ref<SCVector> (o)
{
}

RefSCVector::~RefSCVector ()
{
}

RefSCVector&
RefSCVector::operator=(SCVector* cr)
{
  Ref<SCVector>::operator=(cr);
  return *this;
}

RefSCVector&
RefSCVector::operator=(const RefSCVector & c)
{
  Ref<SCVector>::operator=(c);
  return *this;
}

RefSCVector::RefSCVector(const RefSCDimension&a,
                         const Ref<SCMatrixKit>&k)
{
  a.require_nonnull();
  assign_pointer(k->vector(a));
}

void
RefSCVector::set_element(int i, double a) const
{
  require_nonnull();
  pointer()->set_element(i,a);
}

void
RefSCVector::accumulate_element(int i, double a) const
{
  require_nonnull();
  pointer()->accumulate_element(i,a);
}

double
RefSCVector::get_element(int i) const
{
  require_nonnull();
  return pointer()->get_element(i);
}

RefSCVector
RefSCVector::operator+(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector ret(dim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefSCVector
RefSCVector::operator-(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector ret(dim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

int
RefSCVector::n() const
{
  if (null()) return 0;
  else return pointer()->dim()->n();
}

RefSCDimension
RefSCVector::dim() const
{
  if (null()) return 0;
  else return pointer()->dim();
}

Ref<SCMatrixKit>
RefSCVector::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

SCVectordouble
RefSCVector::operator()(int i) const
{
  return SCVectordouble(pointer(),i);
}

SCVectordouble
RefSCVector::operator[](int i) const
{
  return SCVectordouble(pointer(),i);
}

RefSCVector
RefSCVector::clone() const
{
  RefSCVector r = kit()->vector(dim());
  return r;
}

RefSCVector
RefSCVector::copy() const
{
  if (null()) return 0;
  RefSCVector v = kit()->vector(dim());
  v.assign(*this);
  return v;
}

double
RefSCVector::dot(const RefSCVector&a) const
{
  require_nonnull();
  return pointer()->scalar_product(a.pointer());
}

double
RefSCVector::scalar_product(const RefSCVector&a) const
{
  require_nonnull();
  return pointer()->scalar_product(a.pointer());
}

void
RefSCVector::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefSCVector::assign(const RefSCVector&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefSCVector::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSCVector::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSCVector::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefSCVector::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefSCVector::accumulate(const RefSCVector&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSCVector::accumulate_product(const RefSymmSCMatrix&a, const RefSCVector&b)
{
  require_nonnull();
  pointer()->accumulate_product(a.pointer(), b.pointer());
}

void
RefSCVector::accumulate_product(const RefSCMatrix&a, const RefSCVector&b)
{
  require_nonnull();
  pointer()->accumulate_product(a.pointer(), b.pointer());
}

void
RefSCVector::element_op(const Ref<SCElementOp>&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefSCVector::element_op(const Ref<SCElementOp2>&op,
                        const RefSCVector&v) const
{
  if (nonnull()) pointer()->element_op(op,v.pointer());
}

void
RefSCVector::element_op(const Ref<SCElementOp3>&op,
                        const RefSCVector&v,
                        const RefSCVector&w) const
{
  if (nonnull()) pointer()->element_op(op,v.pointer(),w.pointer());
}

void
RefSCVector::print(ostream& out) const
{
  print(0,out);
}

void
RefSCVector::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefSCVector
RefSCVector::operator *(double a) const
{
  RefSCVector r(copy());
  r.scale(a);
  return r;
}

RefSCVector
operator *(double a, const RefSCVector& v)
{
  return v*a;
}

void
RefSCVector::normalize() const
{
  require_nonnull();
  pointer()->normalize();
}

RefSymmSCMatrix
RefSCVector::symmetric_outer_product() const
{
  RefSymmSCMatrix result(dim(),kit());
  result.assign(0.0);
  result.accumulate_symmetric_outer_product(pointer());
  return result;
}

RefSCMatrix
RefSCVector::outer_product(const RefSCVector&v) const
{
  RefSCMatrix result(dim(),v.dim(),kit());
  result.assign(0.0);
  result.accumulate_outer_product(*this,v);
  return result;
}

double
RefSCVector::maxabs() const
{
  if (null()) return 0.0;
  return pointer()->maxabs();
}


void
RefSCVector::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefSCVector::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefSCVector::restore: vector not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: