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L3 selection for excited states
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@ -1,4 +1,26 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weight of the states in the selection : 1/(sum_i c_i^4)
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END_DOC
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integer :: i,k
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double precision :: c
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print *, 'Selection weights'
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print *, '-----------------'
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do i=1,N_states
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selection_weight(i) = 0.d0
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do k=1,N_det
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c = psi_coef(k,i)*psi_coef(k,i)
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selection_weight(i) = selection_weight(i) + c*abs(psi_coef(k,i))
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enddo
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selection_weight(i) = 1.d0/selection_weight(i)
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print *, i, selection_weight(i)
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enddo
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print *, '-----------------'
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END_PROVIDER
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BEGIN_PROVIDER [ integer, fragment_count ]
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implicit none
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@ -594,7 +616,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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logical :: ok
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integer :: s1, s2, p1, p2, ib, j, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii, min_e_pert,tmp
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double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp
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double precision, external :: diag_H_mat_elem_fock
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logical, external :: detEq
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@ -621,7 +643,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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min_e_pert = 0d0
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sum_e_pert = 0d0
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do istate=1,N_states
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delta_E = E0(istate) - Hii
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@ -632,11 +654,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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e_pert = 0.5d0 * (tmp - delta_E)
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pt2(istate) = pt2(istate) + e_pert
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min_e_pert = min(e_pert,min_e_pert)
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sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
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end do
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if(min_e_pert <= buf%mini) then
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call add_to_selection_buffer(buf, det, min_e_pert)
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if(sum_e_pert <= buf%mini) then
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call add_to_selection_buffer(buf, det, sum_e_pert)
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end if
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end do
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end do
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