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tensor-fourindex_dense conversion for nosymmetry

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Jiri Pittner 2025-10-24 11:24:12 +02:00
parent 91d8f4cc46
commit 874c2d5f83
3 changed files with 63 additions and 28 deletions
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56
fourindex.h
View File

@ -1142,34 +1142,36 @@ return NRSMat<T>::v[SMat_index(I,J)];
template<class T, class I>
class fourindex_dense<nosymmetry,T,I> : public NRMat<T> {
protected:
unsigned int nn;
unsigned int nnbas;
friend class explicit_t2;
public:
fourindex_dense(): NRMat<T>() {nn=0;};
void resize(const int nnn) {nn=nnn; (*this).NRMat<T>::resize(nn*nn,nn*nn);};
explicit fourindex_dense(const int nnn): NRMat<T>(nnn*nnn,nnn*nnn) {nn=nnn;};
unsigned int nbas() const {return nnbas;};
fourindex_dense(): NRMat<T>() {nnbas=0;};
void resize(const int nnn) {nnbas=nnn; (*this).NRMat<T>::resize(nnbas*nnbas,nnbas*nnbas);};
explicit fourindex_dense(const int nnn): NRMat<T>(nnn*nnn,nnn*nnn) {nnbas=nnn;};
explicit fourindex_dense(const int nnn, const NRMat<T> &mat): NRMat<T>(mat) {nnbas=nnn;};
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if(i<1||i>nnbas ||j<1||j>nnbas|| a<1||a>nnbas||b<1||b>nnbas) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
return (*this).NRMat<T>::operator() ((j-1)*nnbas+i-1,(b-1)*nnbas+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if(i<1||i>nnbas ||j<1||j>nnbas|| a<1||a>nnbas||b<1||b>nnbas) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
return (*this).NRMat<T>::operator() ((j-1)*nnbas+i-1,(b-1)*nnbas+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nn; ++i) for(j=1; j<=nn; ++j) for(a=1; a<=nn; ++a) for(b=1; b<=nn; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
for(i=1; i<=nnbas; ++i) for(j=1; j<=nnbas; ++j) for(a=1; a<=nnbas; ++a) for(b=1; b<=nnbas; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
@ -1215,36 +1217,36 @@ return (*this).NRMat<T>::operator() ((j-1)*noca+i-1,(b-1)*nvra+a-1);
template<class T, class I>
class fourindex_dense<antisymtwoelectronrealdiracAB,T,I> : public NRSMat<T> {
protected:
unsigned int nbas;
unsigned int nnbas;
friend class explicit_t2;
public:
fourindex_dense(): NRSMat<T>() {nbas=0;};
void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(nbas*nbas);};
explicit fourindex_dense(const int n): NRSMat<T>(n*n) {nbas=n;};
fourindex_dense(): NRSMat<T>() {nnbas=0;};
void resize(const int n) {nnbas=n; (*this).NRSMat<T>::resize(nnbas*nnbas);};
explicit fourindex_dense(const int n): NRSMat<T>(n*n) {nnbas=n;};
//here i,a are alpha j,b beta
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if(i<1||i>nnbas ||j<1||j>nnbas|| a<1||a>nnbas||b<1||b>nnbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
return (*this).NRSMat<T>::operator() ((j-1)*nnbas+i-1,(b-1)*nnbas+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if(i<1||i>nnbas ||j<1||j>nnbas|| a<1||a>nnbas||b<1||b>nnbas) laerror("antisymtwoelectronrealdiracAB fourindex out of range");
if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
return (*this).NRSMat<T>::operator() ((j-1)*nnbas+i-1,(b-1)*nnbas+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nbas; ++i) for(j=1; j<=nbas; ++j)
for(a=1; a<=i; ++a) for(b=1; b<= (a<i?nbas:j); ++b)
for(i=1; i<=nnbas; ++i) for(j=1; j<=nnbas; ++j)
for(a=1; a<=i; ++a) for(b=1; b<= (a<i?nnbas:j); ++b)
out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
@ -1317,12 +1319,12 @@ if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
template<class T, class I>
class fourindex_dense<antisymtwoelectronrealdirac,T,I> : public NRSMat<T> {
private:
int nbas;
int nnbas;
public:
fourindex_dense(): NRSMat<T>() {};
explicit fourindex_dense(const int n): nbas(n), NRSMat<T>(n*(n-1)/2) {};
fourindex_dense(const T &a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
fourindex_dense(const T *a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
explicit fourindex_dense(const int n): nnbas(n), NRSMat<T>(n*(n-1)/2) {};
fourindex_dense(const T &a, const int n): nnbas(n), NRSMat<T>(a,n*(n-1)/2) {};
fourindex_dense(const T *a, const int n): nnbas(n), NRSMat<T>(a,n*(n-1)/2) {};
//and also construct it from sparse and externally stored fourindex classes
//it seems not possible to nest template<class I> just for the two constructors
fourindex_dense(const fourindex<I,T> &rhs);
@ -1332,11 +1334,11 @@ public:
void add(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
void add_unique(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
const T operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(n*(n-1)/2);};
void resize(const int n) {nnbas=n; (*this).NRSMat<T>::resize(n*(n-1)/2);};
void print(std::ostream &out) const
{
unsigned int i,j,k,l;
for(i=1; i<=nbas; ++i)
for(i=1; i<=nnbas; ++i)
for(k=1;k<i; ++k)
for(j=1; j<=i; ++j)
for(l=1; l<j && (j==i ? l<=k : 1); ++l)
@ -1412,7 +1414,7 @@ NRSMat<T>::v[SMat_index(I,J)] += elem;
template<class T, class I>
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : nnbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::piterator p; //we have to run over equivalents in non-canonical order to build the antisymmetrization properly; it could be done less elegantly but more efficiently moving the if's to outer parts of the piterator loop, if needed
@ -1429,7 +1431,7 @@ for(p= const_cast<fourindex_ext<I,T> *>(&rhs)->pbegin(); p.notend(); ++p)
template<class T, class I>
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : nnbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::piterator p; //we have to run over equivalents in non-canonical order to build the antisymmetrization properly; it could be done less elegantly but more efficiently moving the if's to outer parts of the piterator loop, if needed

15
t.cc
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@ -3675,7 +3675,7 @@ x0.split_index_group(0);
cout <<"Error = "<<(x0-y).norm()<<endl;
}
if(1)
if(0)
{
//tucker of a non-flat symmetric tensor
int r,n;
@ -3704,5 +3704,18 @@ cout <<"Error = "<<(x1-y).norm()<<endl;
}
if(1)
{
int n;
cin>>n;
fourindex_dense<nosymmetry,double,int> f(n);
f.randomize(1.);
Tensor<double> t=fourindex2tensor(f);
cout <<t;
fourindex_dense<nosymmetry,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
}
}//main

20
tensor.h
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@ -275,11 +275,31 @@ void tensor2fourindex(const Tensor<T> &t, fourindex_dense<S,T,I> &f);
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<nosymmetry,T,I> &f)
{
NRVec<indexgroup> shape(4);
for(int i=0; i<4; ++i)
{
shape[i].number=1;
shape[i].symmetry-0;
shape[i].offset=0;
shape[i].range=f.nbas();
}
NRVec<T> data(f);
return Tensor<T>(shape,data);
}
template<typename T, typename I>
void tensor2fourindex(const Tensor<T> &t, fourindex_dense<nosymmetry,T,I> &f)
{
if(t.rank()!=4) laerror("wrong rank in tensor2fourindex");
int range=t.shape[0].range;
int offset=t.shape[0].offset;
for(int i=0; i<t.shape.size(); ++i)
{
if(range!=t.shape[i].range) laerror("range mismatch in tensor2fourindex");
if(offset!=t.shape[i].offset) laerror("offset mismatch in tensor2fourindex");
if(0!=t.shape[i].symmetry) laerror("symmetry mismatch in tensor2fourindex");
}
f=fourindex_dense<nosymmetry,T,I>(range,NRMat<T>(t.data,range*range,range*range));
}