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added symmetry declaration for complex 2-el integrals to fourindex.h

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Jiri Pittner 2021-09-30 14:55:26 +02:00
parent 0137e972fe
commit 7aae1df938
1 changed files with 5 additions and 3 deletions
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8
fourindex.h
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@ -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
};