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Fix minor bug in multi-state PT2
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@ -735,7 +735,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision :: eigvalues(N_states+1)
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double precision :: eigvalues(N_states+1)
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double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
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double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
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integer :: iwork(3+5*(N_states+1)), info, k
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integer :: info, k , iwork(N_states+1)
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if (do_diag) then
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if (do_diag) then
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double precision :: pt2_matrix(N_states+1,N_states+1)
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double precision :: pt2_matrix(N_states+1,N_states+1)
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@ -747,8 +747,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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pt2_matrix(N_states+1,istate) = mat(istate,p1,p2)
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pt2_matrix(N_states+1,istate) = mat(istate,p1,p2)
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enddo
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enddo
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call DSYEVD( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
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call DSYEV( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
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work, size(work), iwork, size(iwork), info )
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work, size(work), info )
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if (info /= 0) then
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if (info /= 0) then
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print *, 'error in '//irp_here
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print *, 'error in '//irp_here
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stop -1
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stop -1
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@ -756,7 +756,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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pt2_matrix = dabs(pt2_matrix)
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pt2_matrix = dabs(pt2_matrix)
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iwork(1:N_states+1) = maxloc(pt2_matrix,DIM=1)
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iwork(1:N_states+1) = maxloc(pt2_matrix,DIM=1)
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do k=1,N_states
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do k=1,N_states
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e_pert(iwork(k)) = eigvalues(k) - E0(iwork(k))
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e_pert(k) = eigvalues(iwork(k)) - E0(k)
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enddo
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enddo
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endif
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endif
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