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fourindex-tensor conversions tested

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Jiri Pittner 2025-10-30 14:38:07 +01:00
parent f2d392c2a7
commit f8b0cfa692
2 changed files with 100 additions and 13 deletions
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84
t.cc
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@ -3715,6 +3715,16 @@ cout <<t;
fourindex_dense<nosymmetry,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<nosymmetry,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n; ++k)
for(int l=1; l<=n; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
}
}
if(0)
@ -3728,6 +3738,18 @@ cout <<t;
fourindex_dense<twoelectronrealmullikanAB,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<twoelectronrealmullikanAB,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n; ++k)
for(int l=1; l<=n; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
if(fc(i,j,k,l) != tc(l,k,j,i) ) laerror("operator() mismatch");
}
}
if(0)
@ -3741,6 +3763,18 @@ cout <<t;
fourindex_dense<twoelectronrealmullikan,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<twoelectronrealmullikan,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n; ++k)
for(int l=1; l<=n; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<l<<" "<<k<<" "<<j<<" "<<i<<" : "<<tc(l,k,j,i)<<endl;
if(fc(i,j,k,l) != tc(l,k,j,i) ) laerror("operator() mismatch");
if(fc(i,j,k,l) != tc(i,j,k,l) ) laerror("operator() mismatch");
}
}
if(0)
@ -3754,6 +3788,18 @@ cout <<t;
fourindex_dense<T2IjAb_aces,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<T2IjAb_aces,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n+1; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n+3; ++k)
for(int l=1; l<=n+2; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
}
}
if(0)
@ -3767,6 +3813,18 @@ cout <<t;
fourindex_dense<T2ijab_aces,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<T2ijab_aces,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n+2; ++k)
for(int l=1; l<=n+2; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
}
}
if(0)
@ -3780,6 +3838,18 @@ cout <<t;
fourindex_dense<antisymtwoelectronrealdiracAB,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<antisymtwoelectronrealdiracAB,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n; ++k)
for(int l=1; l<=n; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
if(fc(i,j,k,l) != tc(i,j,k,l) ) laerror("operator() mismatch");
}
}
@ -3794,11 +3864,23 @@ cout <<t;
fourindex_dense<antisymtwoelectronrealdirac,double,int> ff;
tensor2fourindex(t,ff);
cout <<"Error = "<<(f-ff).norm()<<endl;
const fourindex_dense<antisymtwoelectronrealdirac,double,int> fc(f);
const Tensor<double> tc(t);
for(int i=1; i<=n; ++i)
for(int j=1; j<=n; ++j)
for(int k=1; k<=n; ++k)
for(int l=1; l<=n; ++l)
{
cout<< "4ind "<<i<<" "<<j<<" "<<k<<" "<<l<<" : " <<fc(i,j,k,l) <<" = tensor " <<k<<" "<<l<<" "<<i<<" "<<j<<" : "<<tc(k,l,i,j)<<endl;
if(fc(i,j,k,l) != tc(k,l,i,j) ) laerror("operator() mismatch");
if(fc(i,j,k,l) != tc(i,j,k,l) ) laerror("operator() mismatch");
}
}
//@@@check operator() for all fourindex-tensor conversions
}//main

29
tensor.h
View File

@ -275,6 +275,8 @@ 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
//
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<nosymmetry,T,I> &f)
{
@ -307,6 +309,7 @@ f=fourindex_dense<nosymmetry,T,I>(range,NRMat<T>(t.data,range*range,range*range)
}
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j)=(l,k,j,i) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<twoelectronrealmullikanAB,T,I> &f)
{
@ -340,6 +343,7 @@ f=fourindex_dense<twoelectronrealmullikanAB,T,I>(NRMat<T>(t.data,range*(range+1)
}
//operator() : (i,j,k,l) in fourindex -> (i,j,k,l)=(l,k,j,i) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<twoelectronrealmullikan,T,I> &f)
{
@ -375,6 +379,7 @@ f=fourindex_dense<twoelectronrealmullikan,T,I>(NRSMat<T>(mat)); //symmetrize mat
}
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<T2IjAb_aces,T,I> &f)
{
@ -385,10 +390,10 @@ for(int i=0; i<4; ++i)
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;
shape[2].range=f.noca;
shape[3].range=f.nocb;
shape[0].range=f.nvra;
shape[1].range=f.nvrb;
NRVec<T> data(f);
return Tensor<T>(shape,data);
}
@ -397,10 +402,10 @@ 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 noca = t.shape[2].range;
int nocb = t.shape[3].range;
int nvra = t.shape[0].range;
int nvrb = t.shape[1].range;
int offset=t.shape[0].offset;
for(int i=0; i<t.shape.size(); ++i)
@ -413,7 +418,7 @@ f=fourindex_dense<T2IjAb_aces,T,I>(noca,nocb,nvra,nvrb,mat);
}
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<T2ijab_aces,T,I> &f)
{
@ -424,8 +429,8 @@ for(int i=0; i<2; ++i)
shape[i].symmetry= -1;
shape[i].offset=1;
}
shape[1].range=f.nocc;
shape[0].range=f.nvrt;
shape[1].range=f.nocc;
NRVec<T> data(f);
return Tensor<T>(shape,data);
}
@ -448,7 +453,7 @@ f=fourindex_dense<T2ijab_aces,T,I>(nocc,nvrt,mat);
}
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j)=(i,j,k,l) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<antisymtwoelectronrealdiracAB,T,I> &f)
{
@ -483,7 +488,7 @@ f=fourindex_dense<antisymtwoelectronrealdiracAB,T,I>(range,NRSMat<T>(mat));
}
//operator() : (i,j,k,l) in fourindex -> (k,l,i,j)=(i,j,k,l) in tensor
template<typename T, typename I>
Tensor<T> fourindex2tensor(const fourindex_dense<antisymtwoelectronrealdirac,T,I> &f)
{