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Changed normalization in PT2

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Anthony Scemama 2020-09-01 01:08:03 +02:00
parent 13abddef2d
commit 7b6c0e13eb
1 changed files with 2 additions and 1 deletions
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src/cipsi/selection.irp.f
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@ -789,7 +789,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! Gram-Schmidt using input overlap matrix ! Gram-Schmidt using input overlap matrix
do istate=1,N_states do istate=1,N_states
do jstate=1,istate-1 do jstate=1,istate-1
coef(istate) = coef(istate) - pt2_overlap(istate,jstate)/(1.d0+pt2_overlap(jstate,jstate)) * coef(jstate) if ( (pt2_overlap(istate,jstate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle
coef(istate) = coef(istate) - pt2_overlap(istate,jstate)/pt2_overlap(jstate,jstate) * coef(jstate)
enddo enddo
enddo enddo