diff --git a/fourindex.h b/fourindex.h index 932b33d..163c580 100644 --- a/fourindex.h +++ b/fourindex.h @@ -132,14 +132,15 @@ typedef enum { twoelectronrealmullikanAB=6, T2ijab_unitary=7, T2IjAb_unitary=8, - antisymtwoelectronrealdiracAB=9,rdm2AB=9, + antisymtwoelectronrealdiracAB=9,rdm2AB=9,twoelectroncomplexmullikan_without_conjugation=9, twoelectronrealmullikanreducedsymAA=10, twoelectronrealmullikanreducedsymAB=11, + twoelectroncomplexmullikan=12, } fourindexsymtype; //only permutation-nonequivalent elements are stored // these should actually be static private members of the fourindex class, but leads to an ICE on gcc3.2 -static const int fourindex_n_symmetrytypes=12; -static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,1,4,8,2,2,4,2}; +static const int fourindex_n_symmetrytypes=13; +static const int fourindex_permnumbers[fourindex_n_symmetrytypes]={1,8,8,4,8,1,4,8,2,2,4,2,4}; static const int fourindex_permutations[fourindex_n_symmetrytypes][9][5]= { {{0,1,2,3,1}}, //nosymmetry @@ -154,6 +155,7 @@ static const int fourindex_permutations[fourindex_n_symmetrytypes][9][5]= {{0,1,2,3,1},{2,3,0,1,1}}, //antisymtwoelectronrealdiracAB {{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) {{0,1,2,3,1},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals) + {{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,2},{3,2,1,0,2}}, //twoelectroncomplexmullikan ... 2 means complex conjugation };