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tensor: bugfixes and hermiticity enforcement

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This commit is contained in:
Jiri Pittner
2025-11-19 14:58:45 +01:00
parent 78569ca701
commit c067029b1d
4 changed files with 199 additions and 20 deletions
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92
tensor.cc
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@@ -24,6 +24,7 @@
#include <complex>
#include "bitvector.h"
#include <string.h>
#include <bits/stdc++.h>
namespace LA {
@@ -899,7 +900,7 @@ template<typename T>
static void flatten_callback(const SUPERINDEX &I, T *v)
{
FLATINDEX J = superindex2flat(I);
//std::cout <<"TEST flatten_callback: from "<<JP<<" TO "<<J<<std::endl;
//std::cout <<"TEST flatten_callback: "<<J<<std::endl;
*v = (*help_tt<T>)(J); //rhs operator() generates the redundant elements for the unwinded lhs tensor
}
//
@@ -1432,6 +1433,7 @@ template<typename T>
static const PermutationAlgebra<int,T> *help_pa;
static bool help_inverse;
static bool help_conjugate;
template<typename T>
static T help_alpha;
@@ -1443,7 +1445,10 @@ FLATINDEX J = superindex2flat(I);
for(int p=0; p<help_pa<T>->size(); ++p)
{
FLATINDEX Jp = J.permuted((*help_pa<T>)[p].perm,help_inverse);
*v += help_alpha<T> * (*help_pa<T>)[p].weight * (*help_tt<T>)(Jp);
bool conj=false;
if(help_conjugate) conj= ((*help_pa<T>)[p].perm).parity()<0;
T tmp= (*help_tt<T>)(Jp);
*v += help_alpha<T> * (*help_pa<T>)[p].weight * (conj ? LA_traits<T>::conjugate(tmp) : tmp);
}
}
@@ -1476,7 +1481,7 @@ for(int p=0; p<help_pa<T>->size(); ++p)
template<typename T>
void Tensor<T>::apply_permutation_algebra(const Tensor<T> &rhs, const PermutationAlgebra<int,T> &pa, bool inverse, T alpha, T beta)
void Tensor<T>::apply_permutation_algebra(const Tensor<T> &rhs, const PermutationAlgebra<int,T> &pa, bool inverse, T alpha, T beta, bool conjugate)
{
if(beta!=(T)0) {if(beta!=(T)1) *this *= beta;} else clear();
if(alpha==(T)0) return;
@@ -1500,6 +1505,7 @@ if(rhs.is_named())
help_tt<T> = &rhs;
help_pa<T> = &pa;
help_inverse = inverse;
help_conjugate= LA_traits<T>::is_complex() ? conjugate : false;
help_alpha<T> = alpha;
loopover(permutationalgebra_callback);
}
@@ -1882,6 +1888,7 @@ if(!basicperm.is_valid()) laerror("internal error in merge_indices");
//prepare permutation algebra
PermutationAlgebra<int,T> pa;
bool doconjugate=false;
if(sym==0)
{
pa.resize(1);
@@ -1890,6 +1897,7 @@ if(sym==0)
}
else
{
doconjugate = sym>=2||sym<= -2;
PermutationAlgebra<int,int> sa = sym>0 ? symmetrizer<int>(il.size()) : antisymmetrizer<int>(il.size());
//std::cout <<"SA = "<<sa<<std::endl;
pa.resize(sa.size());
@@ -1905,7 +1913,7 @@ else
//std::cout <<"Use PA = "<<pa<<std::endl;
Tensor<T> r(newshape);
r.apply_permutation_algebra(*this,pa,false,(T)1/(T)pa.size(),0);
r.apply_permutation_algebra(*this,pa,false,(T)1/(T)pa.size(),0,doconjugate);
if(is_named()) r.names=names.permuted(basicperm,true);
return r;
}
@@ -2200,6 +2208,82 @@ if(is_named())
}
static void checkindex(const NRVec<INDEXGROUP> &shape, const SUPERINDEX &I, bool &zeroreal, bool &zeroimag)
{
#ifdef DEBUG
if(shape.size()!=I.size()) laerror("inconsistent shape and index in checkindex");
#endif
zeroreal=zeroimag=false;
for(int g=0; g<I.size(); ++g)
{
#ifdef DEBUG
if(I[g].size()!=shape[g].number) laerror("inconsistent2 shape and index in checkindex");
#endif
if(shape[g].symmetry == 2 || shape[g].symmetry == -2)
{
bool sameindex=false;
for(int i=1; i<shape[g].number; ++i) for(int j=0; j<i; ++j)
if(I[g][i]==I[g][j])
{
sameindex=true;
goto checkfailed; //for this group, but do the remaining ones for further restrictions
}
checkfailed:
if(sameindex)
{
if(shape[g].symmetry == 2) zeroimag=true;
if(shape[g].symmetry == -2) zeroreal=true;
}
}
}
}
template<typename T>
static void hermiticity_callback(const SUPERINDEX &I, T *v)
{
bool zeroimag;
bool zeroreal;
checkindex(help_t<T>->shape,I,zeroreal,zeroimag);
if(zeroreal) LA_traits<T>::setrealpart(*v,0);
if(zeroimag) LA_traits<T>::setimagpart(*v,0);
}
template<typename T>
static void hermiticity_callback2(const SUPERINDEX &I, const T *v)
{
bool zeroimag;
bool zeroreal;
checkindex(help_tt<T>->shape,I,zeroreal,zeroimag);
if(zeroreal && LA_traits<T>::realpart(*v)!=(T)0 || zeroimag && LA_traits<T>::imagpart(*v)!=(T)0) throw true;
}
template<typename T>
void Tensor<T>::enforce_hermiticity()
{
if(!has_hermiticity()) return;
help_t<T> = this;
loopover(hermiticity_callback);
}
template<typename T>
bool Tensor<T>::fulfills_hermiticity() const
{
if(!has_hermiticity()) return true;
help_tt<T> = this;
try {
constloopover(hermiticity_callback2);
}
catch(bool failed) {return false;}
return true;
}
template class Tensor<double>;
template class Tensor<std::complex<double> >;