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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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Anthony Scemama 2022-04-19 10:09:42 +02:00
commit 2c7ece82fe
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src/cipsi/selection.irp.f
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@ -802,7 +802,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
alpha_h_psi = mat(istate, p1, p2) 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 % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate) pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)