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jiri
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fourindex.h
129
fourindex.h
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@ -100,19 +100,18 @@ __attribute__((packed))
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//later add symmetry of complex integrals
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typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_aces=3, antisymtwoelectronrealmullikan=4,antisymtwoelectronrealdirac=5, T2IjAb_aces=6} fourindexsymtype; //only permutation-nonequivalent elements are stored
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typedef enum {undefined_symmetry=-1,nosymmetry=0, twoelectronrealmullikan=1, twoelectronrealdirac=2, T2ijab_aces=3, antisymtwoelectronrealdirac=4, T2IjAb_aces=5} fourindexsymtype; //only permutation-nonequivalent elements are stored
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// these should actually be static private members of the fourindex class, but leads to an ICE on gcc3.2
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static const int fourindex_n_symmetrytypes=7;
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static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,16,16};
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static const int fourindex_permutations[fourindex_n_symmetrytypes][16][5]=
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static const int fourindex_n_symmetrytypes=6;
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static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,8};
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static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
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{
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{{0,1,2,3,1}},
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{{0,1,2,3,1}, {1,0,2,3,1}, {0,1,3,2,1}, {1,0,3,2,1}, {2,3,0,1,1}, {3,2,0,1,1}, {2,3,1,0,1}, {3,2,1,0,1}},
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{{0,1,2,3,1},{2,1,0,3,1},{0,3,2,1,1},{2,3,0,1,1},{1,0,3,2,1},{3,0,1,2,1},{1,2,3,0,1},{3,2,1,0,1}},
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{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1}},
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{{0,1,2,3,1}, {1,0,2,3,1}, {0,1,3,2,1}, {1,0,3,2,1}, {2,3,0,1,1}, {3,2,0,1,1}, {2,3,1,0,1}, {3,2,1,0,1}, {0,3,2,1,-1}, {1,3,2,0,-1}, {0,2,3,1,-1}, {1,2,3,1,-1}, {2,1,0,3,-1}, {3,1,0,2,-1}, {2,0,1,3,-1}, {3,0,1,2,-1}},
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{{0,1,2,3,1},{2,1,0,3,1},{0,3,2,1,1},{2,3,0,1,1},{1,0,3,2,1},{3,0,1,2,1},{1,2,3,0,1},{3,2,1,0,1}, {0,1,3,2,-1},{2,1,3,0,-1},{0,3,1,2,-1},{2,3,1,0,-1},{1,0,2,3,-1},{3,0,2,1,-1},{1,2,0,3,-1},{3,2,0,1,-1}},
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{{0,1,2,3,1}}, //like nosymmetry but different index ranges
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{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1},{2,3,0,1,1},{3,2,0,1,-1},{2,3,1,0,-1},{3,2,1,0,1}},
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{{0,1,2,3,1}}, //T2IjAb_aces is like nosymmetry but different index ranges
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};
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@ -121,14 +120,14 @@ void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I>
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{
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switch(symmetry)
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{
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case antisymtwoelectronrealmullikan: //in case of antisymmetry it will vanish anyway, first two conditions apply the same
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case antisymtwoelectronrealdirac:
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laerror("not implemented");
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case twoelectronrealmullikan:
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if(index.indiv.i==index.indiv.j) elem*=.5;
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if(index.indiv.k==index.indiv.l) elem*=.5;
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if(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l
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|| index.indiv.i==index.indiv.l && index.indiv.j==index.indiv.k ) elem*=.5;
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break;
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case antisymtwoelectronrealdirac: //in case of antisymmetry it will vanish anyway, first two conditions apply the same
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case twoelectronrealdirac:
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if(index.indiv.i==index.indiv.k) elem*=.5;
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if(index.indiv.j==index.indiv.l) elem*=.5;
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@ -842,4 +841,116 @@ if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
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//compact in-core storage of antisymmetrized two-electron integrals
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template<class T, class I>
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class fourindex_dense<antisymtwoelectronrealdirac,T,I> : public NRSMat<T> {
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private:
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int nbas;
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public:
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fourindex_dense(): NRSMat<T>() {};
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explicit fourindex_dense(const int n): nbas(n), NRSMat<T>(n*(n-1)/2) {};
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fourindex_dense(const T &a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
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fourindex_dense(const T *a, const int n): nbas(n), NRSMat<T>(a,n*(n-1)/2) {};
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//and also construct it from sparse and externally stored fourindex classes
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//it seems not possible to nest template<class I> just for the two constructors
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fourindex_dense(const fourindex<I,T> &rhs);
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fourindex_dense(const fourindex_ext<I,T> &rhs);
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void set(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
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void add(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem);
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const T& operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const;
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void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(n*(n-1)/2);};
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void print(ostream &out) const
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{
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unsigned int i,j,k,l;
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for(i=1; i<=nbas; ++i)
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for(k=1;k<i; ++k)
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for(j=1; j<=i; ++j)
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for(l=1; l<j && (j==i ? l<=k : 1); ++l)
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cout << i<<" "<<k<<" "<<j<<" "<<l<<" "<<(*this)(i,k,j,l)<<endl;
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}
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};
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template<class T, class DUMMY>
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const T& fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::operator() (unsigned int i, unsigned int j, unsigned int k, unsigned int l) const
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{
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int I = ASMat_index_1(i,j);
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int J = ASMat_index_1(k,l);
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if (I<0 || J<0) return 0.;
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#ifdef DEBUG
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if (I>=(unsigned int)NRSMat<T>::nn || J>=(unsigned int)NRSMat<T>::nn) laerror("index out of range");
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if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
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#endif
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return NRSMat<T>::v[SMat_index(I,J)];
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}
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template<class T, class DUMMY>
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void fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::set(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem)
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{
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if(i<j) elem = -elem;
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if(k<l) elem = -elem;
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int I = ASMat_index_1(i,j);
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int J = ASMat_index_1(k,l);
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if (I<0 || J<0) laerror("assignment to nonexisting element");
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#ifdef DEBUG
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if (I>=NRSMat<T>::nn || J>=NRSMat<T>::nn) laerror("index out of range");
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if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
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#endif
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NRSMat<T>::v[SMat_index(I,J)] = elem;
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}
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template<class T, class DUMMY>
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void fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::add(unsigned int i, unsigned int j, unsigned int k, unsigned int l, T elem)
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{
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if(i<j) elem = -elem;
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if(k<l) elem = -elem;
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int I = ASMat_index_1(i,j);
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int J = ASMat_index_1(k,l);
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if (I<0 || J<0) laerror("assignment to nonexisting element");
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#ifdef DEBUG
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if (I>=NRSMat<T>::nn || J>=NRSMat<T>::nn) laerror("index out of range");
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if (!NRSMat<T>::v) laerror("access to unallocated fourindex_dense");
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#endif
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NRSMat<T>::v[SMat_index(I,J)] += elem;
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}
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template<class T, class I>
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fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
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{
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if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
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typename fourindex<I,T>::iterator p;
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for(p=rhs.begin(); p!= rhs.end(); ++p)
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if(p->index.indiv.i!=p->index.indiv.k && p->index.indiv.j!=p->index.indiv.l)
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{
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add(p->index.indiv.i,p->index.indiv.k,p->index.indiv.j,p->index.indiv.l,p->elem);
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add(p->index.indiv.i,p->index.indiv.k,p->index.indiv.l,p->index.indiv.j, -p->elem);
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}
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}
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template<class T, class I>
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fourindex_dense<antisymtwoelectronrealdirac,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : nbas(rhs.size()), NRSMat<T>((T)0,rhs.size()*(rhs.size()-1)/2)
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{
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if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
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typename fourindex_ext<I,T>::iterator p;
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for(p=rhs.begin(); p!= rhs.end(); ++p)
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if(p->index.indiv.i!=p->index.indiv.k && p->index.indiv.j!=p->index.indiv.l)
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{
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add(p->index.indiv.i,p->index.indiv.k,p->index.indiv.j,p->index.indiv.l,p->elem);
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add(p->index.indiv.i,p->index.indiv.k,p->index.indiv.l,p->index.indiv.j, -p->elem);
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}
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}
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#endif /*_fourindex_included*/
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