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tensor-fourindex conversions for some more symemtries

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Jiri Pittner 2025-10-24 14:17:12 +02:00
parent 874c2d5f83
commit f1060245a0
3 changed files with 160 additions and 5 deletions
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3
fourindex.h
View File

@ -1182,12 +1182,13 @@ void print(std::ostream &out) const
template<class T, class I>
class fourindex_dense<T2IjAb_aces,T,I> : public NRMat<T> {
protected:
unsigned int noca,nocb,nvra,nvrb;
friend class explicit_t2;
public:
unsigned int noca,nocb,nvra,nvrb;
fourindex_dense(): NRMat<T>() {noca=nocb=nvra=nvrb=0;};
void resize(const int nocca, const int noccb, const int nvrta, const int nvrtb) {noca=nocca; nocb=noccb; nvra=nvrta; nvrb=nvrtb; (*this).NRMat<T>::resize(nocca*noccb,nvrta*nvrtb);};
explicit fourindex_dense(const int nocca, const int noccb, const int nvrta, const int nvrtb): NRMat<T>(nocca*noccb,nvrta*nvrtb) {noca=nocca; nocb=noccb; nvra=nvrta; nvrb=nvrtb;};
explicit fourindex_dense(const int nocca, const int noccb, const int nvrta, const int nvrtb, const NRMat<T> &data): NRMat<T>(data) {noca=nocca; nocb=noccb; nvra=nvrta; nvrb=nvrtb; if(data.nrows()!=nocca*noccb||data.ncols()!=nvrta*nvrtb) laerror("data size mismatch in fourindex_dense T2IjAb_aces constructor");};
//here i,a are alpha j,b beta
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)

44
t.cc
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@ -3704,7 +3704,7 @@ cout <<"Error = "<<(x1-y).norm()<<endl;
}
if(1)
if(0)
{
int n;
cin>>n;
@ -3717,5 +3717,47 @@ tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
}
if(0)
{
int n;
cin>>n;
fourindex_dense<twoelectronrealmullikanAB,double,int> f(n);
f.randomize(1.);
Tensor<double> t=fourindex2tensor(f);
cout <<t;
fourindex_dense<twoelectronrealmullikanAB,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
}
if(0)
{
int n;
cin>>n;
fourindex_dense<twoelectronrealmullikan,double,int> f(n);
f.randomize(1.);
Tensor<double> t=fourindex2tensor(f);
cout <<t;
fourindex_dense<twoelectronrealmullikan,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
}
if(1)
{
//check also index order
int n;
cin>>n;
fourindex_dense<T2IjAb_aces,double,int> f(n+1,n,n+3,n+2);
f.randomize(1.);
Tensor<double> t=fourindex2tensor(f);
cout <<t;
fourindex_dense<T2IjAb_aces,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
}
}//main

118
tensor.h
View File

@ -266,22 +266,26 @@ public:
//due to template nesting and specialization limitation, this cannot be class member - the S parameter has to be the outer one
//note also that the class Tnesor does not support symmetry between groups of indices (only symmetry inside each group), the full fourindex symmetry cannot thus be reflected in some cases
//
template<fourindexsymtype S, typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<S,T,I> &f);
template<fourindexsymtype S, typename T, typename I>
void tensor2fourindex(const Tensor<T> &t, fourindex_dense<S,T,I> &f);
//conversions from/to fourindex specialized by symmetry type
//NOTE also different index order due to tensor's leftmost index being the least significant
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<nosymmetry,T,I> &f)
{
NRVec<indexgroup> shape(4);
int n=f.nbas();
for(int i=0; i<4; ++i)
{
shape[i].number=1;
shape[i].symmetry-0;
shape[i].offset=0;
shape[i].range=f.nbas();
shape[i].symmetry=0;
shape[i].offset=1;
shape[i].range=n;
}
NRVec<T> data(f);
return Tensor<T>(shape,data);
@ -303,6 +307,114 @@ f=fourindex_dense<nosymmetry,T,I>(range,NRMat<T>(t.data,range*range,range*range)
}
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<twoelectronrealmullikanAB,T,I> &f)
{
NRVec<indexgroup> shape(2);
int n=f.nbas();
for(int i=0; i<2; ++i)
{
shape[i].number=2;
shape[i].symmetry=1;
shape[i].offset=1;
shape[i].range=n;
}
NRVec<T> data(f);
return Tensor<T>(shape,data);
}
template<typename T, typename I>
void tensor2fourindex(const Tensor<T> &t, fourindex_dense<twoelectronrealmullikanAB,T,I> &f)
{
if(t.rank()!=4) laerror("wrong rank in tensor2fourindex");
if(t.shape.size()!=2) laerror("wrong symmetry groups 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(1!=t.shape[i].symmetry) laerror("symmetry mismatch in tensor2fourindex");
}
f=fourindex_dense<twoelectronrealmullikanAB,T,I>(NRMat<T>(t.data,range*(range+1)/2,range*(range+1)/2));
}
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<twoelectronrealmullikan,T,I> &f)
{
NRVec<indexgroup> shape(2);
int n=f.nbas();
for(int i=0; i<2; ++i)
{
shape[i].number=2;
shape[i].symmetry=1;
shape[i].offset=1;
shape[i].range=n;
}
NRMat<T> mat(f);
NRVec<T> data(mat); //expand symmetric to full matrix for index group symmetry
return Tensor<T>(shape,data);
}
template<typename T, typename I>
void tensor2fourindex(const Tensor<T> &t, fourindex_dense<twoelectronrealmullikan,T,I> &f)
{
if(t.rank()!=4) laerror("wrong rank in tensor2fourindex");
if(t.shape.size()!=2) laerror("wrong symmetry groups 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(1!=t.shape[i].symmetry) laerror("symmetry mismatch in tensor2fourindex");
}
NRMat<T> mat(t.data,range*(range+1)/2,range*(range+1)/2);
f=fourindex_dense<twoelectronrealmullikan,T,I>(NRSMat<T>(mat)); //symmetrize mat
}
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<T2IjAb_aces,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=1;
}
shape[3].range=f.noca;
shape[2].range=f.nocb;
shape[1].range=f.nvra;
shape[0].range=f.nvrb;
NRVec<T> data(f);
return Tensor<T>(shape,data);
}
template<typename T, typename I>
void tensor2fourindex(const Tensor<T> &t, fourindex_dense<T2IjAb_aces,T,I> &f)
{
if(t.rank()!=4 ||t.shape.size()!=4) laerror("wrong rank/shape in tensor2fourindex");
int noca = t.shape[3].range;
int nocb = t.shape[2].range;
int nvra = t.shape[1].range;
int nvrb = t.shape[0].range;
int offset=t.shape[0].offset;
for(int i=0; i<t.shape.size(); ++i)
{
if(offset!=t.shape[i].offset) laerror("offset mismatch in tensor2fourindex");
if(0!=t.shape[i].symmetry) laerror("symmetry mismatch in tensor2fourindex");
}
NRMat<T> mat(t.data,noca*nocb,nvra*nvrb);
f=fourindex_dense<T2IjAb_aces,T,I>(noca,nocb,nvra,nvrb,mat);
}