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This commit is contained in:
jiri 2008-07-15 13:35:08 +00:00
parent 61769dd767
commit 85913e8d69
1 changed files with 26 additions and 2 deletions
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28
fourindex.h
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@ -679,9 +679,31 @@ public:
T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l);
const T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
void resize(const int n) {(*this).NRSMat<T>::resize(n*(n+1)/2);};
void putext(int f, T thr=1e-15);
int nbas() const {return (int)sqrt(2*nn);};
};
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::putext(int f, T thr)
{
T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=i; ++k) for(int l=1; l<=(i==k?j:k); ++l)
if((y=abs((*this)(i,j,k,l))) > thr)
{
matel4stored<I,T> x;
x.elem= y;
x.index.indiv.i=i;
x.index.indiv.j=j;
x.index.indiv.k=k;
x.index.indiv.l=l;
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>))
laerror("write error in putext");
}
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
{
@ -747,8 +769,9 @@ return NRSMat<T>::v[SMat_index(I,J)];
template<class T, class I>
class fourindex_dense<T2IjAb_aces,T,I> : public NRMat<T> {
private:
protected:
unsigned int noca,nocb,nvra,nvrb;
friend class explicit_t2;
public:
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);};
@ -782,8 +805,9 @@ return (*this).NRMat<T>::operator() ((j-1)*noca+i-1,(b-1)*nvra+a-1);
template<class T, class I>
class fourindex_dense<T2ijab_aces,T,I> : public NRMat<T> {
private:
protected:
unsigned int nocc,nvrt,ntri;
friend class explicit_t2;
public:
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;};