mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 11:43:47 +01:00
2d071bb74b
- removed cython : macro, detection, pxd, etc... - adapt wrapper tools for external applis. - cleaned doc for cython
398 lines
16 KiB
C++
398 lines
16 KiB
C++
/*******************************************************************************
|
|
*
|
|
* TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
*
|
|
* Copyright (C) 2012 by M. Ferrero, O. Parcollet
|
|
*
|
|
* TRIQS is free software: you can redistribute it and/or modify it under the
|
|
* terms of the GNU General Public License as published by the Free Software
|
|
* Foundation, either version 3 of the License, or (at your option) any later
|
|
* version.
|
|
*
|
|
* TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
* FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
* details.
|
|
*
|
|
* You should have received a copy of the GNU General Public License along with
|
|
* TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
*
|
|
******************************************************************************/
|
|
#ifndef TRIQS_GF_LOCAL_TAIL_H
|
|
#define TRIQS_GF_LOCAL_TAIL_H
|
|
#include <triqs/arrays.hpp>
|
|
#include <triqs/arrays/algorithms.hpp>
|
|
#include <triqs/gfs/tools.hpp>
|
|
|
|
namespace triqs { namespace gfs { namespace local {
|
|
|
|
namespace details {
|
|
static constexpr double small = 1.e-10;
|
|
}
|
|
|
|
using arrays::matrix_view;
|
|
using arrays::matrix;
|
|
namespace tqa= triqs::arrays; //namespace tql= triqs::clef; namespace mpl= boost::mpl;
|
|
typedef std::complex<double> dcomplex;
|
|
|
|
class tail; // the value class
|
|
class tail_view; // the view class
|
|
|
|
template<typename G> struct LocalTail : mpl::false_{}; // a boolean trait to identify the objects modelling the concept LocalTail
|
|
template<> struct LocalTail<tail > : mpl::true_{};
|
|
template<> struct LocalTail<tail_view >: mpl::true_{};
|
|
|
|
// a trait to find the scalar of the algebra i.e. the true scalar and the matrix ...
|
|
template <typename T> struct is_scalar_or_element : mpl::or_< tqa::ImmutableMatrix<T>, utility::is_in_ZRC<T> > {};
|
|
|
|
// ---------------------- implementation --------------------------------
|
|
|
|
/// A common implementation class. Idiom: ValueView
|
|
template<bool IsView> class tail_impl {
|
|
public:
|
|
typedef tail_view view_type;
|
|
typedef tail regular_type;
|
|
|
|
typedef arrays::array <dcomplex,3> data_regular_type;
|
|
typedef arrays::array_view <dcomplex,3> data_view_type;
|
|
typedef typename mpl::if_c<IsView, data_view_type, data_regular_type>::type data_type;
|
|
|
|
typedef arrays::array<long,2> mask_regular_type;
|
|
typedef arrays::array_view<long,2> mask_view_type;
|
|
typedef typename mpl::if_c<IsView, mask_view_type, mask_regular_type>::type mask_type;
|
|
|
|
typedef arrays::matrix_view<dcomplex> mv_type;
|
|
typedef arrays::matrix_view<dcomplex> const_mv_type;
|
|
|
|
data_view_type data() { return _data;}
|
|
const data_view_type data() const { return _data;}
|
|
mask_view_type mask_view() { return mask;}
|
|
const mask_view_type mask_view() const { return mask;}
|
|
|
|
long order_min() const {return omin;}
|
|
long order_max() const {return min_element(mask);}
|
|
size_t size() const {return _data.shape()[0];}
|
|
long smallest_nonzero() const {
|
|
long om = omin;
|
|
while ((om < this->order_max()) && (max_element(abs(_data(om-omin,tqa::range(),tqa::range()))) < details::small)) om++;
|
|
return om;
|
|
}
|
|
|
|
typedef tqa::mini_vector<size_t,2> shape_type;
|
|
shape_type shape() const { return shape_type(_data.shape()[1], _data.shape()[2]);}
|
|
bool is_decreasing_at_infinity() const { return (smallest_nonzero() >=1);}
|
|
|
|
protected:
|
|
|
|
long omin;
|
|
mask_type mask;
|
|
data_type _data;
|
|
|
|
// All constructors
|
|
tail_impl(): omin(0), mask(), _data() {} // all arrays of zero size (empty)
|
|
tail_impl(size_t N1, size_t N2, size_t size_, long order_min):
|
|
omin(order_min), mask(tqa::make_shape(N1,N2)), _data(tqa::make_shape(size_,N1,N2)) {
|
|
mask() = order_min+size_-1;
|
|
_data() = 0;
|
|
}
|
|
tail_impl(data_type const &d, mask_type const &m, long omin_) : omin(omin_), mask(m), _data(d) {}
|
|
tail_impl(tail_impl<!IsView> const & x): omin(x.omin), mask(x.mask), _data(x._data) {}
|
|
tail_impl(tail_impl const &) = default;
|
|
tail_impl(tail_impl &&) = default;
|
|
|
|
friend class tail_impl<!IsView>;
|
|
|
|
public:
|
|
|
|
mv_type operator() (int n) {
|
|
if (n>this->order_max()) TRIQS_RUNTIME_ERROR<<" n > Max Order. n= "<<n <<", Max Order = "<<order_max() ;
|
|
if (n<this->order_min()) TRIQS_RUNTIME_ERROR<<" n < Min Order. n= "<<n <<", Min Order = "<<order_min() ;
|
|
return this->_data(n-omin, tqa::range(), tqa::range());
|
|
}
|
|
|
|
const_mv_type operator() (int n) const {
|
|
if (n>this->order_max()) TRIQS_RUNTIME_ERROR<<" n > Max Order. n= "<<n <<", Max Order = "<<order_max() ;
|
|
if (n<this->order_min()) { mv_type::regular_type r(this->shape()); r()=0; return r;}
|
|
return this->_data(n-omin, tqa::range(), tqa::range());
|
|
}
|
|
|
|
/// same as (), but if n is too large, then returns 0 instead of raising an exception
|
|
const_mv_type get_or_zero (int n) const {
|
|
if ( (n>this->order_max()) || (n<this->order_min()) ) { mv_type::regular_type r(this->shape()); r()=0; return r; }
|
|
return this->_data(n-omin, tqa::range(), tqa::range());
|
|
}
|
|
|
|
operator freq_infty() const { return freq_infty(); }
|
|
|
|
/// Evaluate the tail to sum_{n=order_min}^ordermax M_n/omega^n
|
|
arrays::matrix<dcomplex> evaluate(dcomplex const &omega) const {
|
|
auto r = arrays::matrix<dcomplex>{this->shape()};
|
|
r() = 0;
|
|
auto omin = this->order_min();
|
|
auto omax = this->order_max(); // precompute since long to do...
|
|
auto _ = arrays::range{};
|
|
for (int u = omax; u >= omin; --u)
|
|
r = r / omega +
|
|
const_mv_type{this->_data(u - omin, _, _)}; // need to make a matrix view because otherwise + is not defined
|
|
r /= pow(omega, omin);
|
|
return r;
|
|
}
|
|
|
|
/// Save in txt file: doc the format ? ---> prefer serialization or hdf5 !
|
|
void save(std::string file, bool accumulate=false) const {}
|
|
|
|
/// Load from txt file: doc the format ?
|
|
//void load(std::string file){}
|
|
|
|
friend std::string get_triqs_hdf5_data_scheme(tail_impl const & g) { return "TailGf"; }
|
|
|
|
///
|
|
friend void h5_write (h5::group fg, std::string subgroup_name, tail_impl const & t) {
|
|
auto gr = fg.create_group(subgroup_name);
|
|
h5_write(gr,"omin",t.omin);
|
|
h5_write(gr,"mask",t.mask);
|
|
h5_write(gr,"data",t._data);
|
|
}
|
|
|
|
friend void h5_read (h5::group fg, std::string subgroup_name, tail_impl & t){
|
|
auto gr = fg.open_group(subgroup_name);
|
|
h5_read(gr,"omin",t.omin);
|
|
h5_read(gr,"mask",t.mask);
|
|
h5_read(gr,"data",t._data);
|
|
}
|
|
|
|
// BOOST Serialization
|
|
friend class boost::serialization::access;
|
|
template<class Archive>
|
|
void serialize(Archive & ar, const unsigned int version) {
|
|
ar & TRIQS_MAKE_NVP("omin",omin);
|
|
ar & TRIQS_MAKE_NVP("mask",mask);
|
|
ar & TRIQS_MAKE_NVP("data",_data);
|
|
}
|
|
|
|
friend std::ostream & operator << (std::ostream & out, tail_impl const & x) {
|
|
out <<"tail/tail_view: min/smallest/max = "<< x.order_min() << " " << x.smallest_nonzero() << " "<< x.order_max();
|
|
for (long u = x.order_min(); u <= x.order_max(); ++u) out <<"\n ... Order "<<u << " = " << x(u);
|
|
return out;
|
|
}
|
|
|
|
};
|
|
|
|
// -----------------------------
|
|
// the view class
|
|
class tail_view: public tail_impl <true> {
|
|
typedef tail_impl <true> B;
|
|
friend class tail;
|
|
|
|
public:
|
|
template<bool V> tail_view(tail_impl<V> const & t): B(t){}
|
|
tail_view(B::data_type const &d, B::mask_type const &m, long order_min): B(d, m, order_min) {}
|
|
tail_view(tail_view const &) = default;
|
|
tail_view(tail_view &&) = default;
|
|
|
|
void rebind(tail_view const &X) {
|
|
omin = X.omin;
|
|
mask.rebind(X.mask);
|
|
_data.rebind(X._data);
|
|
}
|
|
inline void rebind(tail const &X);
|
|
|
|
// operator = for views
|
|
tail_view & operator = (const tail_view & rhs) {
|
|
if ((_data.shape()[1] != rhs._data.shape()[1]) || (_data.shape()[2] != rhs._data.shape()[2]) || (omin != rhs.omin))
|
|
TRIQS_RUNTIME_ERROR<<"tails are incompatible";
|
|
mask = rhs.mask;
|
|
_data = rhs._data;
|
|
return *this;
|
|
}
|
|
inline tail_view & operator=(const tail & rhs);
|
|
|
|
tail_view & operator = (std::complex<double> const & x) {
|
|
_data() = 0.0;
|
|
mv_type(_data(-omin, tqa::range(), tqa::range())) = x;
|
|
mask() = omin+size()-1;
|
|
return *this;
|
|
}
|
|
|
|
using B::operator(); // import all previously defined operator() for overloading
|
|
friend std::ostream & triqs_nvl_formal_print(std::ostream & out, tail_view const & x) { return out<<"tail_view"; }
|
|
|
|
};
|
|
|
|
// -----------------------------
|
|
// the regular class
|
|
class tail: public tail_impl <false> {
|
|
typedef tail_impl <false> B;
|
|
friend class tail_view;
|
|
public:
|
|
tail():B() {}
|
|
typedef tqa::mini_vector<size_t,2> shape_type;
|
|
tail(size_t N1, size_t N2, size_t size_=10, long order_min=-1): B(N1,N2,size_,order_min) {}
|
|
tail(shape_type const & sh, size_t size_=10, long order_min=-1): B(sh[0],sh[1],size_,order_min) {}
|
|
tail(B::data_type const &d, B::mask_type const &m, long order_min): B(d, m, order_min) {}
|
|
tail(tail const & g): B(g) {}
|
|
tail(tail_view const & g): B(g) {}
|
|
tail(tail &&) = default;
|
|
|
|
// operator = for values
|
|
tail & operator = (tail_view const & rhs) {
|
|
omin = rhs.omin;
|
|
mask = rhs.mask;
|
|
_data = rhs._data;
|
|
return *this;
|
|
}
|
|
tail & operator = (tail const & rhs) {
|
|
omin = rhs.omin;
|
|
mask = rhs.mask;
|
|
_data = rhs._data;
|
|
return *this;
|
|
}
|
|
|
|
using B::operator();
|
|
|
|
/// The simplest tail corresponding to omega
|
|
static tail_view omega(size_t N1, size_t N2, size_t size_, long order_min) {
|
|
tail t(N1, N2, size_, order_min);
|
|
t(-1) = 1;
|
|
return t;
|
|
}
|
|
|
|
/// The simplest tail corresponding to omega, constructed from a shape for convenience
|
|
static tail_view omega(tail::shape_type const & sh, size_t size_, long order_min) { return omega(sh[0],sh[1],size_,order_min); }
|
|
|
|
};
|
|
|
|
template<typename RHS> void assign_from_expression(tail_view t,RHS const & rhs) { t = rhs( tail::omega(t.shape(),t.size(),t.order_min()) ); }
|
|
|
|
inline void tail_view::rebind(tail const &X) {
|
|
omin = X.omin;
|
|
mask.rebind(X.mask);
|
|
_data.rebind(X._data);
|
|
}
|
|
|
|
inline tail_view & tail_view::operator = (const tail & rhs) {
|
|
if ((_data.shape()[1] != rhs._data.shape()[1]) || (_data.shape()[2] != rhs._data.shape()[2]) || (omin != rhs.omin))
|
|
TRIQS_RUNTIME_ERROR<<"tails are incompatible";
|
|
mask = rhs.mask;
|
|
_data = rhs._data;
|
|
return *this;
|
|
}
|
|
|
|
inline tail conj(tail_view t) { return {conj(t.data()), t.mask_view(),t.order_min()};}
|
|
|
|
inline tail transpose(tail_view t) { return {transposed_view(t.data(),0,2,1), transposed_view(t.mask_view(),1,0),t.order_min()};}
|
|
|
|
/// Slice in orbital space
|
|
//template<bool V> tail_view slice_target(tail_impl<V> const & t, tqa::range R1, tqa::range R2) {
|
|
inline tail_view slice_target(tail_view t, tqa::range R1, tqa::range R2) {
|
|
return tail_view(t.data()(tqa::range(),R1,R2), t.mask_view()(R1,R2), t.order_min());
|
|
}
|
|
|
|
inline tail inverse(tail_view const & t) {
|
|
long omin1 = - t.smallest_nonzero();
|
|
long omax1 = std::min(t.order_max() + 2*omin1, t.order_min()+long(t.size())-1);
|
|
size_t si = omax1-omin1+1;
|
|
|
|
tail res(t.shape(), t.size(), t.order_min());
|
|
res.mask_view() = omax1;
|
|
|
|
res(omin1) = inverse(t(-omin1));
|
|
|
|
for (size_t n=1; n<si; n++) {
|
|
for (size_t p=0; p<n; p++) {
|
|
res(omin1 + n) -= t(n-omin1-p) * res(omin1+p);
|
|
}
|
|
res(omin1 + n) = res(omin1) * make_clone(res(omin1 + n));
|
|
}
|
|
return res;
|
|
}
|
|
|
|
inline tail inverse(tail const & t) { return inverse(tail_view(t));}
|
|
|
|
inline tail mult_impl(tail_view const & l, tail_view const& r) {
|
|
if (l.shape()[1] != r.shape()[0] || l.order_min() != r.order_min() || l.size() != r.size())
|
|
TRIQS_RUNTIME_ERROR<< "tail multiplication: shape mismatch";
|
|
//long omin1 = l.smallest_nonzero() + r.smallest_nonzero();
|
|
long omax1 = std::min(std::min(r.order_max()+l.smallest_nonzero(), l.order_max()+r.smallest_nonzero()), r.order_min()+long(r.size())-1);
|
|
//size_t si = omax1-omin1+1;
|
|
|
|
tail res(l.shape(), l.size(), l.order_min());
|
|
res.mask_view() = omax1;
|
|
|
|
for (long n=res.order_min(); n<=res.order_max(); ++n) {
|
|
// sum_{p}^n a_p b_{n-p}. p <= a.n_max, p >= a.n_min and n-p <=b.n_max and n-p >= b.n_min
|
|
// hence p <= min ( a.n_max, n-b.n_min ) and p >= max ( a.n_min, n- b.n_max)
|
|
const long pmin = std::max(l.smallest_nonzero(), n - r.order_max() );
|
|
const long pmax = std::min(l.order_max(), n - r.smallest_nonzero() );
|
|
for (long p = pmin; p <= pmax; ++p) { res(n) += l(p) * r(n-p);}
|
|
}
|
|
return res;
|
|
}
|
|
|
|
template <typename T1, typename T2>
|
|
TYPE_ENABLE_IF(tail, mpl::and_<LocalTail<T1>, LocalTail<T2>>) operator*(T1 const &a, T2 const &b) {
|
|
return mult_impl(a, b);
|
|
}
|
|
|
|
template <typename T1, typename T2>
|
|
TYPE_ENABLE_IF(tail, mpl::and_<tqa::ImmutableMatrix<T1>, LocalTail<T2>>) operator*(T1 const &a, T2 const &b) {
|
|
auto res = tail{first_dim(a), b.shape()[1], b.size(), b.order_min()};
|
|
for (int n = res.order_min(); n <= res.order_max(); ++n) res(n) = a * b(n);
|
|
return res;
|
|
}
|
|
|
|
template <typename T1, typename T2>
|
|
TYPE_ENABLE_IF(tail, mpl::and_<LocalTail<T1>, tqa::ImmutableMatrix<T2>>) operator*(T1 const &a, T2 const &b) {
|
|
auto res = tail{a.shape()[0], second_dim(b), a.size(), a.order_min()};
|
|
for (int n = res.order_min(); n <= res.order_max(); ++n) res(n) = a(n) * b;
|
|
return res;
|
|
}
|
|
|
|
inline tail operator * (dcomplex a, tail_view const & r) { tail res(r); res.data()*=a; return res;}
|
|
inline tail operator * (tail_view const & r, dcomplex a) { return a*r; }
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<LocalTail<T1>, LocalTail<T2>>)
|
|
operator/ (T1 const & a, T2 const & b) { return a * inverse(b); }
|
|
|
|
inline tail operator / (tail_view const & r, dcomplex a) { tail res(r); res.data() /=a; return res;}
|
|
inline tail operator / (dcomplex a, tail_view const & r) { return a * inverse(r); }
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<LocalTail<T1>, LocalTail<T2>>)
|
|
operator + (T1 const & l, T2 const& r) {
|
|
if (l.shape() != r.shape() || l.order_min() != r.order_min() || (l.size() != r.size()))
|
|
TRIQS_RUNTIME_ERROR<< "tail addition: shape mismatch";
|
|
tail res(l.shape(), l.size(), l.order_min());
|
|
res.mask_view() = std::min(l.order_max(), r.order_max());
|
|
for (long i = res.order_min(); i<=res.order_max(); ++i) res(i) = l(i) + r(i);
|
|
return res;
|
|
}
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<LocalTail<T1>, LocalTail<T2>>)
|
|
operator - (T1 const & l, T2 const& r) {
|
|
if (l.shape() != r.shape() || l.order_min() != r.order_min() || (l.size() != r.size()))
|
|
TRIQS_RUNTIME_ERROR<< "tail addition: shape mismatch";
|
|
tail res(l.shape(), l.size(), l.order_min());
|
|
res.mask_view() = std::min(l.order_max(), r.order_max());
|
|
for (long i = res.order_min(); i<=res.order_max(); ++i) res(i) = l(i) - r(i);
|
|
return res;
|
|
}
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<is_scalar_or_element<T1>, LocalTail<T2>>)
|
|
operator + (T1 const & a, T2 const & t) {
|
|
tail res(t);
|
|
res(0) += a;
|
|
return res;
|
|
}
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<LocalTail<T1>, is_scalar_or_element<T2>>)
|
|
operator + (T1 const & t, T2 const & a) { return a+t;}
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<is_scalar_or_element<T1>, LocalTail<T2>>)
|
|
operator - (T1 const & a, T2 const & t) { return (-a) + t;}
|
|
|
|
template<typename T1, typename T2> TYPE_ENABLE_IF(tail,mpl::and_<LocalTail<T1>, is_scalar_or_element<T2>>)
|
|
operator - (T1 const & t, T2 const & a) { return (-a) + t;}
|
|
|
|
}}}
|
|
#endif
|