232 lines
12 KiB
C++
232 lines
12 KiB
C++
/*
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LA: linear algebra C++ interface library
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Copyright (C) 2024 Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com>
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This program is free software: you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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//a simple tensor class with arbitrary symmetry of index subgroups
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//stored in an efficient way
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//each index group has a specific symmetry (nosym,sym,antisym)
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//additional symmetry between index groups (like in 2-electron integrals) is not supported directly, you would need to nest the class to Tensor<Tensor<T> >
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//presently only a rudimentary implementation
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//presently limited to 2G data size due to NRVec - maybe use a typedef LA_index
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//to uint64_t in the future in vector and matrix classes
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#ifndef _TENSOR_H
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#define _TENSOR_H
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#include <stdint.h>
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#include <cstdarg>
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#include "vec.h"
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#include "mat.h"
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#include "smat.h"
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#include "miscfunc.h"
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//@@@permutation of individual indices??? how to treat the symmetry groups
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//@@@todo - index names and contraction by named index list
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//@@@contraction inside one tensor
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namespace LA {
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template<typename T>
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class Signedpointer
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{
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T *ptr;
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int sgn;
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public:
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Signedpointer(T *p, int s) : ptr(p),sgn(s) {};
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//dereferencing *ptr should intentionally segfault for sgn==0
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T& operator=(const T rhs) {if(sgn>0) *ptr=rhs; else *ptr = -rhs; return *ptr;}
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T& operator*=(const T rhs) {*ptr *= rhs; return *ptr;}
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T& operator/=(const T rhs) {*ptr /= rhs; return *ptr;}
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T& operator+=(const T rhs) {if(sgn>0) *ptr += rhs; else *ptr -= rhs; return *ptr;}
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T& operator-=(const T rhs) {if(sgn>0) *ptr -= rhs; else *ptr += rhs; return *ptr;}
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};
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typedef int LA_index;
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typedef int LA_largeindex;
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typedef class indexgroup {
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public:
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int number; //number of indices
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int symmetry; //-1 0 or 1, later 2 for hermitian and -2 for antihermitian? - would need change in operator() and Signedpointer
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#ifdef LA_TENSOR_ZERO_OFFSET
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static const LA_index offset = 0; //compiler can optimize away some computations
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#else
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LA_index offset; //indices start at a general offset
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#endif
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LA_index range; //indices span this range
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bool operator==(const indexgroup &rhs) const {return number==rhs.number && symmetry==rhs.symmetry && offset==rhs.offset && range==rhs.range;};
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inline bool operator!=(const indexgroup &rhs) const {return !((*this)==rhs);};
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} INDEXGROUP;
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std::ostream & operator<<(std::ostream &s, const INDEXGROUP &x);
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std::istream & operator>>(std::istream &s, INDEXGROUP &x);
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template<>
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class LA_traits<indexgroup> {
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public:
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static bool is_plaindata() {return true;};
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static void copyonwrite(indexgroup& x) {};
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typedef INDEXGROUP normtype;
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static inline int gencmp(const indexgroup *a, const indexgroup *b, int n) {return memcmp(a,b,n*sizeof(indexgroup));};
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static inline void put(int fd, const indexgroup &x, bool dimensions=1) {if(sizeof(indexgroup)!=write(fd,&x,sizeof(indexgroup))) laerror("write error 1 in indexgroup put"); }
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static inline void multiput(int nn, int fd, const indexgroup *x, bool dimensions=1) {if(nn*sizeof(indexgroup)!=write(fd,x,nn*sizeof(indexgroup))) laerror("write error 1 in indexgroup multiiput"); }
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static inline void get(int fd, indexgroup &x, bool dimensions=1) {if(sizeof(indexgroup)!=read(fd,&x,sizeof(indexgroup))) laerror("read error 1 in indexgroup get");}
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static inline void multiget(int nn, int fd, indexgroup *x, bool dimensions=1) {if(nn*sizeof(indexgroup)!=read(fd,x,nn*sizeof(indexgroup))) laerror("read error 1 in indexgroup get");}
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};
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typedef NRVec<LA_index> FLATINDEX; //all indices but in a single vector
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typedef NRVec<NRVec<LA_index> > SUPERINDEX; //all indices in the INDEXGROUP structure
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typedef NRVec<LA_largeindex> GROUPINDEX; //set of indices in the symmetry groups
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struct INDEX
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{
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int group;
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int index;
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};
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typedef NRVec<INDEX> INDEXLIST; //collection of several indices
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int flatposition(const INDEX &i, const NRVec<indexgroup> &shape); //position of that index in FLATINDEX
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int flatposition(const INDEX &i, const NRVec<indexgroup> &shape);
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FLATINDEX superindex2flat(const SUPERINDEX &I);
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template<typename T>
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class Tensor {
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public:
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NRVec<indexgroup> shape;
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NRVec<T> data;
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int myrank;
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NRVec<LA_largeindex> groupsizes; //group sizes of symmetry index groups (a function of shape but precomputed for efficiency)
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NRVec<LA_largeindex> cumsizes; //cumulative sizes of symmetry index groups (a function of shape but precomputed for efficiency); always cumsizes[0]=1, index group 0 is the innermost-loop one
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public:
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LA_largeindex index(int *sign, const SUPERINDEX &I) const; //map the tensor indices to the position in data
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LA_largeindex index(int *sign, const FLATINDEX &I) const; //map the tensor indices to the position in data
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LA_largeindex vindex(int *sign, LA_index i1, va_list args) const; //map list of indices to the position in data
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SUPERINDEX inverse_index(LA_largeindex s) const; //inefficient, but possible if needed
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//constructors
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Tensor() : myrank(0) {};
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Tensor(const NRVec<indexgroup> &s) : shape(s) { data.resize(calcsize()); calcrank();}; //general tensor
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Tensor(const indexgroup &g) {shape.resize(1); shape[0]=g; data.resize(calcsize()); calcrank();}; //tensor with a single index group
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Tensor(const Tensor &rhs): myrank(rhs.myrank), shape(rhs.shape), groupsizes(rhs.groupsizes), cumsizes(rhs.cumsizes), data(rhs.data) {};
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Tensor(int xrank, const NRVec<indexgroup> &xshape, const NRVec<LA_largeindex> &xgroupsizes, const NRVec<LA_largeindex> xcumsizes, const NRVec<T> &xdata) : myrank(xrank), shape(xshape), groupsizes(xgroupsizes), cumsizes(xcumsizes), data(xdata) {};
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explicit Tensor(const NRVec<T> &x);
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explicit Tensor(const NRMat<T> &x);
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explicit Tensor(const NRSMat<T> &x);
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void clear() {data.clear();};
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int rank() const {return myrank;};
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int calcrank(); //is computed from shape
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LA_largeindex calcsize(); //set redundant data and return total size
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LA_largeindex size() const {return data.size();};
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void copyonwrite() {shape.copyonwrite(); groupsizes.copyonwrite(); cumsizes.copyonwrite(); data.copyonwrite();};
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void resize(const NRVec<indexgroup> &s) {shape=s; data.resize(calcsize()); calcrank();};
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inline Signedpointer<T> lhs(const SUPERINDEX &I) {int sign; LA_largeindex i=index(&sign,I); return Signedpointer<T>(&data[i],sign);};
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inline T operator()(const SUPERINDEX &I) const {int sign; LA_largeindex i=index(&sign,I); if(sign==0) return 0; return sign>0 ?data[i] : -data[i];};
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inline Signedpointer<T> lhs(const FLATINDEX &I) {int sign; LA_largeindex i=index(&sign,I); return Signedpointer<T>(&data[i],sign);};
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inline T operator()(const FLATINDEX &I) const {int sign; LA_largeindex i=index(&sign,I); if(sign==0) return 0; return sign>0 ?data[i] : -data[i];};
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inline Signedpointer<T> lhs(LA_index i1...) {va_list args; int sign; LA_largeindex i; va_start(args,i1); i= vindex(&sign, i1,args); return Signedpointer<T>(&data[i],sign); };
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inline T operator()(LA_index i1...) const {va_list args; ; int sign; LA_largeindex i; va_start(args,i1); i= vindex(&sign, i1,args); if(sign==0) return 0; return sign>0 ?data[i] : -data[i];};
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inline Tensor& operator=(const Tensor &rhs) {myrank=rhs.myrank; shape=rhs.shape; groupsizes=rhs.groupsizes; cumsizes=rhs.cumsizes; data=rhs.data; return *this;};
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inline Tensor& operator*=(const T &a) {data*=a; return *this;};
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inline Tensor operator*(const T &a) const {Tensor r(*this); r *=a; return r;};
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inline Tensor& operator/=(const T &a) {data/=a; return *this;};
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inline Tensor operator/(const T &a) const {Tensor r(*this); r /=a; return r;};
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Tensor operator*(const Tensor &rhs) const; //outer product
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Tensor& conjugateme() {data.conjugateme(); return *this;};
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inline Tensor conjugate() const {Tensor r(*this); r.conjugateme(); return r;};
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inline Tensor& operator+=(const Tensor &rhs)
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{
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#ifdef DEBUG
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if(shape!=rhs.shape) laerror("incompatible tensors for operation");
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#endif
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data+=rhs.data;
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return *this;
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}
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inline Tensor& operator-=(const Tensor &rhs)
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{
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#ifdef DEBUG
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if(shape!=rhs.shape) laerror("incompatible tensors for operation");
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#endif
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data-=rhs.data;
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return *this;
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}
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inline Tensor operator+(const Tensor &rhs) const {Tensor r(*this); r+=rhs; return r;};
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inline Tensor operator-(const Tensor &rhs) const {Tensor r(*this); r-=rhs; return r;};
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Tensor operator-() const {return Tensor(myrank,shape,groupsizes,cumsizes,-data);}; //unary-
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void put(int fd) const;
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void get(int fd);
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inline void randomize(const typename LA_traits<T>::normtype &x) {data.randomize(x);};
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void loopover(void (*callback)(const SUPERINDEX &, T *)); //loop over all elements
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void grouploopover(void (*callback)(const GROUPINDEX &, T *)); //loop over all elements disregarding the internal structure of index groups
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Tensor permute_index_groups(const NRPerm<int> &p) const; //rearrange the tensor storage permuting index groups as a whole
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Tensor unwind_index(int group, int index) const; //separate an index from a group and expand it to full range as the least significant one
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Tensor unwind_indices(const INDEXLIST &il) const; //the same for a list of indices
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void addcontraction(const Tensor &rhs1, int group, int index, const Tensor &rhs2, int rhsgroup, int rhsindex, T alpha=1, T beta=1, bool doresize=false, bool conjugate1=false, bool conjugate=false); //rhs1 will have more significant non-contracted indices in the result than rhs2
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inline Tensor contraction(int group, int index, const Tensor &rhs, int rhsgroup, int rhsindex, T alpha=1, bool conjugate1=false, bool conjugate=false) const {Tensor<T> r; r.addcontraction(*this,group,index,rhs,rhsgroup,rhsindex,alpha,0,true, conjugate1, conjugate); return r; };
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void addcontractions(const Tensor &rhs1, const INDEXLIST &il1, const Tensor &rhs2, const INDEXLIST &il2, T alpha=1, T beta=1, bool doresize=false, bool conjugate1=false, bool conjugate2=false);
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inline Tensor contractions( const INDEXLIST &il1, const Tensor &rhs2, const INDEXLIST &il2, T alpha=1, bool conjugate1=false, bool conjugate2=false) const {Tensor<T> r; r.addcontractions(*this,il1,rhs2,il2,alpha,0,true,conjugate1, conjugate2); return r; };
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void apply_permutation_algebra(const Tensor &rhs, const PermutationAlgebra<int,T> &pa, bool inverse=false, T alpha=1, T beta=0); //general (not optimally efficient) symmetrizers, antisymmetrizers etc. acting on the flattened index list:
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// this *=beta; for I over this: this(I) += alpha * sum_P c_P rhs(P(I))
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// PermutationAlgebra can represent e.g. general_antisymmetrizer in Kucharski-Bartlett notation
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void split_index_group(int group); //formal split of a non-symmetric index group WITHOUT the need for data reorganization
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void merge_adjacent_index_groups(int groupfrom, int groupto); //formal merge of non-symmetric index groups WITHOUT the need for data reorganization
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Tensor merge_index_groups(const NRVec<int> &groups) const;
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//TODO perhaps implement application of a permutation algebra to a product of several tensors
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};
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template <typename T>
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std::ostream & operator<<(std::ostream &s, const Tensor<T> &x);
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template <typename T>
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std::istream & operator>>(std::istream &s, Tensor<T> &x);
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}//namespace
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#endif
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