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Stack_op_components.h
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Stack_op_components.h
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/*
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma and Garnet K.-L. Chan
*/
#ifndef SPIN_STACKOP_COMPONENTS_H
#define SPIN_STACKOP_COMPONENTS_H
#include <boost/function.hpp>
#include <boost/functional.hpp>
#include <boost/bind.hpp>
#include <boost/format.hpp>
#include <para_array.h>
#include <boost/shared_ptr.hpp>
#include <list>
#include <boost/serialization/base_object.hpp>
#include <boost/serialization/serialization.hpp>
#include <boost/serialization/export.hpp>
#include "StackOperators.h"
#include "operatorloops.h"
#include "StackMatrix.h"
#include <string>
#include "three_index_ops.h"
#include "four_index_ops.h"
#include "para_array_3d.h"
#include "para_array_4d.h"
#include <tuple>
namespace SpinAdapted{
class StackSpinBlock;
class StateInfo;
//===========================================================================================================================================================
//choose the type of array for different types of Operators
template <class T> struct ChooseArray {
typedef para_array_1d<std::vector<boost::shared_ptr<StackSparseMatrix> > > ArrayType;
};
template <> struct ChooseArray<StackCre> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCre> > > ArrayType; // Cre, CreDes, etc. are sparse matrices: <a|a_i^\dagger|b>
};
template <> struct ChooseArray<StackDes> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDes> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackCreDes> > > ArrayType;
};
template <> struct ChooseArray<StackDesCre> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackDesCre> > > ArrayType;
};
template <> struct ChooseArray<StackCreCre> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackCreCre> > > ArrayType;
};
template <> struct ChooseArray<StackDesDes> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackDesDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesComp> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackCreDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackDesCreComp> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackDesCreComp> > > ArrayType;
};
template <> struct ChooseArray<StackDesDesComp> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackDesDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreComp> {
typedef para_array_triang_2d<std::vector<boost::shared_ptr<StackCreCreComp> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreDesComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCreCreDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesDesComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCreDesDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackHam> {
typedef para_array_0d<std::vector<boost::shared_ptr<StackHam> > > ArrayType;
};
template <> struct ChooseArray<StackOverlap> {
typedef para_array_0d<std::vector<boost::shared_ptr<StackOverlap> > > ArrayType;
};
//the NPDM operators
template <> struct ChooseArray<RI3index> {
typedef para_array_3d<std::vector<boost::shared_ptr<RI3index> > > ArrayType;
};
template <> struct ChooseArray<RI4index> {
typedef para_array_4d<std::vector<boost::shared_ptr<RI4index> > > ArrayType;
};
// 3PDM
template <> struct ChooseArray<StackCreCreDes> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackCreCreDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesDes> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackCreDesDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesCre> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackCreDesCre> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreCre> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackCreCreCre> > > ArrayType;
};
// 4PDM
template <> struct ChooseArray<StackDesCreDes> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackDesCreDes> > > ArrayType;
};
template <> struct ChooseArray<StackDesDesCre> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackDesDesCre> > > ArrayType;
};
template <> struct ChooseArray<StackDesCreCre> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackDesCreCre> > > ArrayType;
};
template <> struct ChooseArray<StackDesDesDes> {
typedef para_array_3d<std::vector<boost::shared_ptr<StackDesDesDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreDesDes> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreCreDesDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesCreDes> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreDesCreDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesDesCre> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreDesDesCre> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesDesDes> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreDesDesDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreCreDes> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreCreCreDes> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreDesCre> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreCreDesCre> > > ArrayType;
};
template <> struct ChooseArray<StackCreDesCreCre> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreDesCreCre> > > ArrayType;
};
template <> struct ChooseArray<StackCreCreCreCre> {
typedef para_array_4d<std::vector<boost::shared_ptr<StackCreCreCreCre> > > ArrayType;
};
// mps_sc_nevpt
template <> struct ChooseArray<StackCDD_sum> {
typedef para_array_0d<std::vector<boost::shared_ptr<StackCDD_sum> > > ArrayType;
};
template <> struct ChooseArray<StackCDD_CreDesComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCDD_CreDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackCDD_DesDesComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCDD_DesDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackCCD_sum> {
typedef para_array_0d<std::vector<boost::shared_ptr<StackCCD_sum> > > ArrayType;
};
template <> struct ChooseArray<StackCCD_CreDesComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCCD_CreDesComp> > > ArrayType;
};
template <> struct ChooseArray<StackCCD_CreCreComp> {
typedef para_array_1d<std::vector<boost::shared_ptr<StackCCD_CreCreComp> > > ArrayType;
};
//===========================================================================================================================================================
class StackOp_component_base
{
private:
friend class boost::serialization::access;
template<class Archive>
void serialize(Archive & ar, const unsigned int version)
{
ar & m_core & m_deriv;
}
protected:
bool m_core;
bool m_deriv;
public:
virtual long build_iterators(StackSpinBlock& b, bool calcMemory)=0;
virtual void build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_pair, std::map< std::tuple<int, int, int>, int>& tuple)=0;
virtual void build_operators(StackSpinBlock& b)=0;
virtual double* allocateOperators(const StateInfo& sl, const StateInfo& sr, double* pData) = 0;
virtual long getRequiredMemory(const StateInfo& sl, const StateInfo& sr) = 0;
virtual void build_csf_operators(std::vector< Csf >& dets, std::vector< std::vector<Csf> >& ladders, StackSpinBlock& b) = 0;
virtual void build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo) =0;
virtual void build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& leftMat, const StateInfo *bra, const std::vector<Matrix>& rightMat, const StateInfo *ket) =0;
//virtual string type_name() = 0;
virtual int get_size() const =0;
virtual int size() const=0;
virtual void clear() =0;
virtual std::vector<boost::shared_ptr<StackSparseMatrix> > get_local_element(int i) =0;
virtual std::vector<boost::shared_ptr<StackSparseMatrix> > get_global_element(int i)=0;
const bool &is_core() const {return m_core;}
const bool &is_deriv() const {return m_deriv;}
void set_core(bool is_core) {m_core = is_core;}
virtual void add_local_indices(int i, int j=-1, int k=-1) {};
virtual void remove_local_indices(int i, int j=-1, int k=-1, int l=-1) = 0;
virtual bool is_local() const = 0;
virtual bool& set_local() = 0;
virtual void set_length(int length) {};
virtual std::vector< std::vector<int> > get_array() const =0;
virtual std::vector< int > get_global_array() const =0;
virtual const std::vector<boost::shared_ptr<StackSparseMatrix> > get_element(int i, int j=-1, int k=-1, int l=-1) const = 0;
virtual std::vector<boost::shared_ptr<StackSparseMatrix> > get_element(int i, int j=-1, int k=-1, int l=-1) = 0;
virtual bool has(int i, int j=-1, int k=-1, int l=-1) const = 0;
virtual bool has_local_index(int i, int j=-1, int k=-1, int l=-1) const = 0;
virtual boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::vector<SpinQuantum>& s, int i=-1, int j=-1, int k=-1, int l=-1) = 0;
virtual const boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::vector<SpinQuantum>& s, int i=-1, int j=-1, int k=-1, int l=-1) const = 0;
virtual boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::map< std::string, std::vector<SpinQuantum> >& s, int i=-1, int j=-1, int k=-1, int l=-1) = 0;
virtual const boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::map< std::string, std::vector<SpinQuantum> >& s, int i=-1, int j=-1, int k=-1, int l=-1) const = 0;
virtual std::string get_op_string() const = 0;
virtual std::string get_filename() const = 0;
virtual ~StackOp_component_base() {}
};
//===========================================================================================================================================================
template <class Op> class StackOp_component : public StackOp_component_base
{
private:
friend class boost::serialization::access;
template<class Archive>
void serialize(Archive & ar, const unsigned int version)
{
ar & boost::serialization::base_object<StackOp_component_base>(*this);
ar.register_type(static_cast<Op *>(NULL));
ar & m_op & uniqueID;
}
protected:
typedef typename ChooseArray<Op>::ArrayType paraarray;
typedef Op OpType;
paraarray m_op;
int uniqueID;
// Use for unique filename for NPDM disk-based operator storage
static int nIDgenerator;
public:
StackOp_component() { m_deriv=false; uniqueID = nIDgenerator++; }
StackOp_component(bool core) { m_core=core; m_deriv=false; uniqueID = nIDgenerator++; }
std::string get_op_string() const;
bool& set_local() {return m_op.set_local();}
bool is_local() const {return m_op.is_local();}
int get_size() const {return m_op.local_nnz();}
int size() const {return m_op.global_nnz();}
bool has(int i, int j=-1, int k=-1, int l=-1) const {return m_op.has(i, j, k, l);}
bool has_local_index(int i, int j=-1, int k=-1, int l=-1) const {return m_op.has_local_index(i, j, k, l);}
virtual void add_local_indices(int i, int j=-1, int k=-1){};
virtual void set_length(int length) {m_op.set_length(length);}
void remove_local_indices(int i, int j=-1, int k=-1, int l=-1) {m_op.remove_local_index(i,j,k,l);}
void clear(){m_op.clear();}
long build_iterators(StackSpinBlock& b, bool calcMemory);
void build_iterators(StackSpinBlock& b, std::vector<int>& screened_c_ix, std::vector<std::pair<int, int> >& screened_pair, std::map< std::tuple<int, int, int>, int>& tuple);
void build_operators(StackSpinBlock& b)
{ singlethread_build(*this, b); }
// Note for NPDM higher-index operators, there are template specializations for these functions
void build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo)
{for_all_operators_singlethread(*this, bind(&StackSparseMatrix::build_and_renormalise_transform, _1, &b, boost::ref(rotateMatrix), stateinfo));}
void build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& leftMat, const StateInfo *bra, const std::vector<Matrix>& rightMat, const StateInfo *ket)
{for_all_operators_singlethread(*this, bind(&StackSparseMatrix::build_and_renormalise_transform, _1, &b, boost::ref(leftMat), bra, boost::ref(rightMat), ket));}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
// Use for unique filename for NPDM disk-based operator storage
std::string get_filename() const
{
std::string file;
file = str( boost::format("%s%s%s%s%d%s") % dmrginp.load_prefix() % "/" % get_op_string() % "_p" % mpigetrank() % ".tmp" );
return file;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
void build_csf_operators(std::vector< Csf >& c, vector< vector<Csf> >& ladders, StackSpinBlock& b)
{
for_all_operators_singlethread( *this, bind(&StackSparseMatrix::buildUsingCsf, _1, boost::ref(b), boost::ref(ladders), boost::ref(c)) );
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
double* allocateOperators(const StateInfo& sl, const StateInfo& sr, double* pData) {
double* data = pData;
for (int i=0; i<get_size(); i++) {
int vecsize = get_local_element(i).size();
for (int j=0; j< vecsize; j++) {
get_local_element(i)[j]->getrowCompressedForm().resize(0);
double* nextData = get_local_element(i)[j]->allocate(sl, sr, data);
data = nextData;
}
}
return data;
}
long getRequiredMemory(const StateInfo& sl, const StateInfo& sr) {
long mem = 0;
for (int i=0; i<get_size(); i++) {
int vecsize = get_local_element(i).size();
for (int j=0; j< vecsize; j++) {
mem += SpinAdapted::getRequiredMemory(sl, sr, get_local_element(i)[j]->get_deltaQuantum());
}
}
return mem;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
std::vector<boost::shared_ptr<StackSparseMatrix> > get_local_element(int i)
{
std::vector<boost::shared_ptr<StackSparseMatrix> > vec(m_op.get_local_element(i).size());
for (int l=0; l<vec.size(); l++)
vec[l] = m_op.get_local_element(i)[l];
return vec;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
std::vector<boost::shared_ptr<StackSparseMatrix> > get_global_element(int i)
{
std::vector<boost::shared_ptr<StackSparseMatrix> > vec(m_op.get_global_element(i).size());
for (int l=0; l<vec.size(); l++)
vec[l] = m_op.get_global_element(i)[l];
return vec;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
std::vector< std::vector<int> > get_array() const
{
std::vector<int> orbs(2);
std::vector< std::vector<int> > ret_val(m_op.local_nnz());
for (int i=0; i<m_op.local_nnz(); i++)
ret_val[i] = m_op.unmap_local_index(i);
return ret_val;
}
std::vector< int > get_global_array() const
{
return m_op.get_global_array();
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
const std::vector<boost::shared_ptr<StackSparseMatrix> > get_element(int i, int j=-1, int k=-1, int l=-1) const
{
std::vector<boost::shared_ptr<StackSparseMatrix> > vec(m_op(i,j,k,l).size());
for (int p=0; p<vec.size(); p++)
vec[p] = m_op(i,j,k,l)[p];
return vec;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
std::vector<boost::shared_ptr<StackSparseMatrix> > get_element(int i, int j=-1, int k=-1, int l=-1)
{
std::vector<boost::shared_ptr<StackSparseMatrix> > vec(m_op(i,j,k,l).size());
for (int p=0; p<vec.size(); p++)
vec[p] = m_op(i,j,k,l)[p];
return vec;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::vector<SpinQuantum>& s, int i=-1, int j=-1, int k=-1, int l=-1)
{
Op* o = 0;
std::vector<boost::shared_ptr<Op> >& vec = m_op(i,j,k,l);
for (int p=0; p<vec.size(); p++) {
if (s == vec[p]->get_deltaQuantum())
return m_op(i,j,k,l)[p];
}
return boost::shared_ptr<Op>(o);
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
const boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::vector<SpinQuantum>& s, int i=-1, int j=-1, int k=-1, int l=-1) const
{
Op* o = 0;
const std::vector<boost::shared_ptr<Op> >& vec = m_op(i,j,k,l);
for (int p=0; p<vec.size(); p++)
if (s == vec[p]->get_deltaQuantum())
return m_op(i,j,k,l)[p];
return boost::shared_ptr<Op>(o);
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::map< std::string, std::vector<SpinQuantum> >& s, int i=-1, int j=-1, int k=-1, int l=-1)
{
Op* o = 0;
std::vector<boost::shared_ptr<Op> >& vec = m_op(i,j,k,l);
for (int p=0; p<vec.size(); p++) {
if (s == vec[p]->get_quantum_ladder())
return m_op(i,j,k,l)[p];
}
return boost::shared_ptr<Op>(o);
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
const boost::shared_ptr<StackSparseMatrix> get_op_rep(const std::map< std::string, std::vector<SpinQuantum> >& s, int i=-1, int j=-1, int k=-1, int l=-1) const
{
Op* o = 0;
const std::vector<boost::shared_ptr<Op> >& vec = m_op(i,j,k,l);
for (int p=0; p<vec.size(); p++)
if (s == vec[p]->get_quantum_ladder())
return m_op(i,j,k,l)[p];
return boost::shared_ptr<Op>(o);
}
};
//===========================================================================================================================================================
template<>
void StackOp_component<StackCreCreCre>::build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo) ;
template<>
void StackOp_component<StackCreCreDes>::build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo) ;
template<>
void StackOp_component<StackCreDesDes>::build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo) ;
template<>
void StackOp_component<StackCreDesCre>::build_and_renormalise_operators(StackSpinBlock&b, const opTypes &ot, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo) ;
template <class Op> int StackOp_component<Op>::nIDgenerator = 1;
}
#endif