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Merge pull request #16 from QuantumPackage/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-05-19 13:45:24 +02:00 committed by GitHub
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1 changed files with 13 additions and 2 deletions
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15
src/tc_bi_ortho/normal_ordered.irp.f
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@ -48,10 +48,16 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
h2 = list_act(hh2) h2 = list_act(hh2)
do pp2 = 1, n_act_orb do pp2 = 1, n_act_orb
p2 = list_act(pp2) 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) 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(h1<h2.and.p1.gt.p2)then if(h1<h2.and.p1.gt.p2)then
! with opposite spin contributions
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2 call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
! same spin double excitations with same spin contributions ! same spin double excitations with same spin contributions
if(Ne(2).ge.3)then 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 hthree_aaa = 0.d0
endif endif
else else
! with opposite spin contributions
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab) call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
if(Ne(2).ge.3)then 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) call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
else else
hthree_aaa = 0.d0 hthree_aaa = 0.d0
@ -246,6 +254,9 @@ END_PROVIDER
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) 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 use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none implicit none