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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f

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eginer 2023-02-19 10:51:07 +01:00
parent 69f014bc9c
commit 342a337b46
1 changed files with 1 additions and 1 deletions
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src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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@ -88,7 +88,7 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
call a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb) call a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb)
enddo enddo
enddo enddo
htot = hmono+htwoe+hthree htot = hmono+htwoe+hthree+nuclear_repulsion
end end
subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb) subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)