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Merge pull request #16 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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commit
42c4d6ad56
@ -48,10 +48,16 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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h2 = list_act(hh2)
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do pp2 = 1, n_act_orb
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p2 = list_act(pp2)
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! opposite spin double excitations
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! all contributions from the 3-e terms to the double excitations
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! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
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! opposite spin double excitations : s1 /= s2
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call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
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! same spin double excitations with opposite spin contributions
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! same spin double excitations : s1 == s2
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if(h1<h2.and.p1.gt.p2)then
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! with opposite spin contributions
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call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
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! same spin double excitations with same spin contributions
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if(Ne(2).ge.3)then
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@ -60,8 +66,10 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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hthree_aaa = 0.d0
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endif
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else
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! with opposite spin contributions
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call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
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if(Ne(2).ge.3)then
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! same spin double excitations with same spin contributions
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call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
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else
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hthree_aaa = 0.d0
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@ -246,6 +254,9 @@ END_PROVIDER
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subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
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BEGIN_DOC
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! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
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END_DOC
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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