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some more fourindex-tensor conversions

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Jiri Pittner
2025-10-24 15:21:51 +02:00
parent f1060245a0
commit f2d392c2a7
3 changed files with 154 additions and 4 deletions
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8
fourindex.h
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@@ -1221,9 +1221,11 @@ protected:
unsigned int nnbas;
friend class explicit_t2;
public:
unsigned int nbas() const {return nnbas;};
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;};
explicit fourindex_dense(const int n, const NRSMat<T>&data): NRSMat<T>(data) {nnbas=n; if(data.nrows()!=n*n) laerror("data size mismatch in fourindex_dense antisymtwoelectronrealdiracAB constructor");};
//here i,a are alpha j,b beta
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
@@ -1256,11 +1258,13 @@ return (*this).NRSMat<T>::operator() ((j-1)*nnbas+i-1,(b-1)*nnbas+a-1);
template<class T, class I>
class fourindex_dense<T2ijab_aces,T,I> : public NRMat<T> {
protected:
unsigned int nocc,nvrt,ntri;
unsigned int ntri;
friend class explicit_t2;
public:
unsigned int nocc,nvrt;
fourindex_dense(): NRMat<T>() {nocc=nvrt=ntri=0;};
explicit fourindex_dense(const int noc, const int nvr): NRMat<T>(noc*(noc-1)/2,nvr*(nvr-1)/2) {nocc=noc; nvrt=nvr; ntri=nvr*(nvr-1)/2;};
explicit fourindex_dense(const int noc, const int nvr, const NRMat<T> &data): NRMat<T>(data) {nocc=noc; nvrt=nvr; ntri=nvr*(nvr-1)/2; if(data.nrows()!=noc*(noc-1)/2 || data.ncols()!=nvr*(nvr-1)/2) laerror("data size mismatch in T2ijab_aces constructor"); };
void resize(const int noc, const int nvr) {(*this).NRMat<T>::resize(noc*(noc-1)/2,nvr*(nvr-1)/2); nocc=noc; nvrt=nvr; ntri=nvr*(nvr-1)/2;};
//we cannot return reference due to the possible sign change
@@ -1322,8 +1326,10 @@ class fourindex_dense<antisymtwoelectronrealdirac,T,I> : public NRSMat<T> {
private:
int nnbas;
public:
int nbas() const {return nnbas;};
fourindex_dense(): NRSMat<T>() {};
explicit fourindex_dense(const int n): nnbas(n), NRSMat<T>(n*(n-1)/2) {};
explicit fourindex_dense(const int n, const NRSMat<T> &data): nnbas(n), NRSMat<T>(data) {if(data.nrows()!=n*(n-1)/2) laerror("data size mismatch in fourindex_dense antisymtwoelectronrealdirac constructor");};
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