From 5240c6e1cb988bfbfcde75d62b0942ed7bb91188 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 19 May 2023 11:33:39 +0200 Subject: [PATCH] added comments in normal_ordered.irp. --- src/tc_bi_ortho/normal_ordered.irp.f | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/src/tc_bi_ortho/normal_ordered.irp.f b/src/tc_bi_ortho/normal_ordered.irp.f index 81f5fb2c..8adc7a63 100644 --- a/src/tc_bi_ortho/normal_ordered.irp.f +++ b/src/tc_bi_ortho/normal_ordered.irp.f @@ -48,10 +48,16 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_ h2 = list_act(hh2) do pp2 = 1, n_act_orb p2 = list_act(pp2) - ! opposite spin double excitations + ! all contributions from the 3-e terms to the double excitations + ! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant + + + ! opposite spin double excitations : s1 /= s2 call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba) - ! same spin double excitations with opposite spin contributions + + ! same spin double excitations : s1 == s2 if(h1h2 ! same spin double excitations with same spin contributions if(Ne(2).ge.3)then @@ -60,8 +66,10 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_ hthree_aaa = 0.d0 endif else + ! with opposite spin contributions call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab) if(Ne(2).ge.3)then + ! same spin double excitations with same spin contributions call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa) else hthree_aaa = 0.d0 @@ -246,6 +254,9 @@ END_PROVIDER subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) + BEGIN_DOC +! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2 + END_DOC use bitmasks ! you need to include the bitmasks_module.f90 features implicit none