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Minor change

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This commit is contained in:
Anthony Scemama 2022-03-25 15:29:28 +01:00
parent 0052fb92ff
commit 10446b66bd
1 changed files with 3 additions and 1 deletions
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src/cipsi/selection.irp.f
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@ -783,7 +783,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
alpha_h_psi = mat(istate, p1, p2)
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
do k=1,N_states
pt2_data % overlap(k,istate) = pt2_data % overlap(k,istate) + coef(k) * coef(istate)
end do
pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)