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fourindex: added comment/enum

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Jiri Pittner
2025-11-27 14:56:22 +01:00
parent 76d00b6b2b
commit 253a554e8e
1 changed files with 2 additions and 2 deletions
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4
fourindex.h
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@@ -133,7 +133,7 @@ typedef enum {
T2ijab_unitary=7,
T2IjAb_unitary=8,
antisymtwoelectronrealdiracAB=9,rdm2AB=9,twoelectroncomplexmullikan_without_conjugation=9,
twoelectronrealmullikanreducedsymAA=10,
twoelectronrealmullikanreducedsymAA=10, rdm2SS=10,
twoelectronrealmullikanreducedsymAB=11,
twoelectroncomplexmullikan=12,
} fourindexsymtype; //only permutation-nonequivalent elements are stored
@@ -155,7 +155,7 @@ static const int fourindex_permutations[fourindex_n_symmetrytypes][max_fourindex
{{0,1,2,3,1},{2,3,0,1,-1}}, //T2IjAb_unitary (antihermitian exponent)
{{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},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals, or RDM2 spin-summed)
{{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
};