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Fixed rPT2 broken in prev commit

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Anthony Scemama 2020-11-08 16:15:32 +01:00
parent b0f85476fe
commit 9f49da3936
1 changed files with 1 additions and 1 deletions
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src/cipsi/selection.irp.f
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@ -835,7 +835,7 @@ 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)
do jstate=1,N_states do jstate=1,N_states
pt2_data % overlap(jstate,istate) += coef(jstate) * alpha_h_psi pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
enddo enddo
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi