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Expected s2

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This commit is contained in:
Anthony Scemama 2018-11-30 19:04:57 +01:00
parent 21d05dc9eb
commit b9d7611af4
1 changed files with 1 additions and 1 deletions
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src/Davidson/diagonalization_hs2_dressed.irp.f
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@ -479,7 +479,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do i=1,sze do i=1,sze
U(i,shift2+k) = & U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz & * (1.d0 + expected_s2 * U(i,shift2+k) - (S(i,shift2+k) + S_z2_Sz) &
)/max(H_jj(i) - lambda (k),1.d-2) )/max(H_jj(i) - lambda (k),1.d-2)
enddo enddo