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jiri
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4151cda15d
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f8ac9262c7
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@ -1,3 +1,6 @@
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11.11.2019 fourindex for twobody integrals with reduced symmetry
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08.11.2019 Conversion constructor for NRMat_from1(NRSMat_from1)
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31.03.2019 AUTOCONF files adapted for using MKL as first option
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07.11.2018 NRMat nonsymmetry and nonhermiticity
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03.11.2018 bugfix in bitvector class
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25.07.2018 minor bugfix and improvement in davidson.h
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105
fourindex.h
105
fourindex.h
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@ -25,6 +25,7 @@
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#include <sys/mman.h>
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#include <sys/stat.h>
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#include <unistd.h>
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#include <stdint.h>
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#include <sys/stat.h>
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#include "laerror.h"
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#include "vec.h"
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@ -104,19 +105,40 @@ __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, antisymtwoelectronrealdirac=4, T2IjAb_aces=5, twoelectronrealmullikanAB=6 } fourindexsymtype; //only permutation-nonequivalent elements are stored
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typedef enum {
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undefined_symmetry=-1,
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nosymmetry=0,
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twoelectronrealmullikan=1,
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twoelectronrealdirac=2,
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T2ijab_aces=3,
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trdm2AA=3,
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antisymtwoelectronrealdirac=4, rdm2AA=4,
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T2IjAb_aces=5, trdm2AB=5,
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twoelectronrealmullikanAB=6,
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T2ijab_unitary=7,
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T2IjAb_unitary=8,
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antisymtwoelectronrealdiracAB=9,rdm2AB=9,
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twoelectronrealmullikanreducedsymAA=10,
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twoelectronrealmullikanreducedsymAB=11,
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} 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]={1,8,8,4,8,8,4};
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static const int fourindex_permutations[fourindex_n_symmetrytypes][8][5]=
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static const int fourindex_n_symmetrytypes=12;
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static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,1,4,8,2,2,4,2};
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static const int fourindex_permutations[fourindex_n_symmetrytypes][9][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}},
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{{0,1,2,3,1}}, //nosymmetry
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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}}, //twoelectronrealmullikan
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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}}, //twoelectronrealdirac
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{{0,1,2,3,1},{1,0,2,3,-1},{0,1,3,2,-1},{1,0,3,2,1}}, //T2ijab_aces
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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}}, //antisymtwoelectronrealdirac
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{{0,1,2,3,1}}, //T2IjAb_aces is 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}},
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{{0,1,2,3,1},{1,0,2,3,1},{0,1,3,2,1},{1,0,3,2,1}}, //twoelectronrealmullikanAB
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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}}, //T2ijab_unitary (antiherm exponent)
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{{0,1,2,3,1},{2,3,0,1,-1}}, //T2IjAb_unitary (antihermitian exponent)
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{{0,1,2,3,1},{2,3,0,1,1}}, //antisymtwoelectronrealdiracAB
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{{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,1},{3,2,1,0,1}}, //twoelectronrealmullikanreducedsymAA (e.g. unitary downfolded CC eff. integrals)
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{{0,1,2,3,1},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals)
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};
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@ -126,6 +148,7 @@ void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I>
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switch(symmetry)
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{
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case antisymtwoelectronrealdirac:
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case antisymtwoelectronrealdiracAB:
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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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@ -274,8 +297,10 @@ protected:
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void tryread() const
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{
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const_cast<fourindex_ext<I,T> *>(this)->current=NULL;
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errno=0;
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//printf("read %d %llx %d\n",fd,buffer,bufsize*sizeof(matel4stored<I,T>));
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ssize_t r=read(fd,buffer,bufsize*sizeof(matel4stored<I,T>));
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if(r<0) {perror("read error"); laerror("read error in fourindex_ext");}
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if(r<0) {perror("read error"); laerror("read error in fourindex_ext (might be bug of O_DIRECT)");}
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if(r%sizeof(matel4stored<I,T>)) laerror("read inconsistency in fourindex_ext");
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const_cast<fourindex_ext<I,T> *>(this)->nread = r/sizeof(matel4stored<I,T>);
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if(nread) const_cast<fourindex_ext<I,T> *>(this)->current=buffer;
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@ -305,7 +330,7 @@ public:
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bufsize=lcm0(bufsize,sf.st_blksize);
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buffer0 = new matel4stored<I,T>[(bufsize+pagesize)/sizeof(matel4stored<I,T>)+1]; //ensure alignment at page boundary
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unsigned char *buf= (unsigned char *) buffer0;
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buf= buf + pagesize - ((unsigned long)buf % pagesize);
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buf= buf + pagesize - ((uint64_t)buf % pagesize);
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buffer = (matel4stored<I,T> *) buf;
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mlock(buf,bufsize); //ignore error when not root, hope we will not be paged out anyway
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bufsize /= sizeof(matel4stored<I,T>);
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@ -609,7 +634,7 @@ std::ostream& operator<<(std::ostream &s, const fourindex_ext<I,T> &x)
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s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
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++it;
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}
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s << "-1 -1 -1 -1\n";
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s << "-1 -1 -1 -1 0.\n";
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return s;
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}
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@ -627,7 +652,7 @@ std::ostream& operator<<(std::ostream &s, const fourindex<I,T> &x)
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s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
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++it;
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}
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s << "-1 -1 -1 -1\n";
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s << "-1 -1 -1 -1 0.\n";
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return s;
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}
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@ -933,6 +958,43 @@ return (*this).NRMat<T>::operator() ((j-1)*noca+i-1,(b-1)*nvra+a-1);
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}
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};
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template<class T, class I>
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class fourindex_dense<antisymtwoelectronrealdiracAB,T,I> : public NRSMat<T> {
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protected:
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unsigned int nbas;
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friend class explicit_t2;
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public:
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fourindex_dense(): NRSMat<T>() {nbas=0;};
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void resize(const int n) {nbas=n; (*this).NRSMat<T>::resize(nbas*nbas);};
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explicit fourindex_dense(const int n): NRSMat<T>(n*n) {nbas=n;};
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//here i,a are alpha j,b beta
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inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
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{
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#ifdef DEBUG
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if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex 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 (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
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}
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inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
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{
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#ifdef DEBUG
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if(i<1||i>nbas ||j<1||j>nbas|| a<1||a>nbas||b<1||b>nbas) laerror("antisymtwoelectronrealdiracAB fourindex 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 (*this).NRSMat<T>::operator() ((j-1)*nbas+i-1,(b-1)*nbas+a-1);
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}
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void print(std::ostream &out) const
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{
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unsigned int i,j,a,b;
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for(i=1; i<=nbas; ++i) for(j=1; j<=nbas; ++j)
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for(a=1; a<=i; ++a) for(b=1; b<= (a<i?nbas:j); ++b)
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out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
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}
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};
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template<class T, class I>
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class fourindex_dense<T2ijab_aces,T,I> : public NRMat<T> {
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@ -1015,7 +1077,7 @@ public:
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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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void add_unique(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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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(std::ostream &out) const
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{
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@ -1033,17 +1095,23 @@ public:
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//WARNING: assignment by regular pointer not possible due to the sign tracking - returns const value to prevent it, use set() for assignment
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//therefore also operator() cannot be T& but T only - no legal lvalue
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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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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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int sign=1;
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if(i<j) sign = -sign;
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if(k<l) sign = -sign;
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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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return sign==1? NRSMat<T>::v[SMat_index(I,J)] : -NRSMat<T>::v[SMat_index(I,J)];
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}
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@ -1125,4 +1193,7 @@ for(p= const_cast<fourindex_ext<I,T> *>(&rhs)->pbegin(); p.notend(); ++p)
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}//namespace
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//TODO:
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//implement fourindex_dense for unitary t2 symmetry types
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#endif /*_fourindex_included*/
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