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https://github.com/LCPQ/quantum_package
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Perturbative triples deactivated
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@ -536,7 +536,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(mat(1, p1, p2) == 0d0) cycle
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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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max_e_pert = 0d0
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@ -75,9 +75,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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logical :: good, fullMatch
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integer(bit_kind),allocatable :: tq(:,:,:)
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integer :: N_tq, c_ref ,degree
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integer :: N_tq, c_ref ,degree1, degree2, degree
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double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states)
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double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
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double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
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double precision :: haj, phase, phase2
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double precision :: f(N_states), ci_inv(N_states)
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@ -100,6 +100,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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!double precision, external :: get_dij, get_dij_index
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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@ -199,8 +200,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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! |I>
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do i_I=1,N_det_ref
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! Find triples and quadruple grand parents
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call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
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if (degree > 4) then
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call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
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if (degree1 > 4) then
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cycle
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endif
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@ -212,22 +213,14 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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do k_sd=1,idx_alpha(0)
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! Loop if lambda == 0
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logical :: loop
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! loop = .True.
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! do i_state=1,N_states
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! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
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! loop = .False.
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! exit
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! endif
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! enddo
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! if (loop) then
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! cycle
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! endif
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hka = hij_cache(k_sd)
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call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
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if (degree > 2) then
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cycle
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endif
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! <I| /k\ |alpha>
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! <I|H|k>
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!hIk = hij_mrcc(idx_alpha(k_sd),i_I)
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@ -235,15 +228,15 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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! |l> = Exc(k -> alpha) |I>
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call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
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call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
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do k=1,N_int
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tmp_det(k,1) = psi_ref(k,1,i_I)
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tmp_det(k,2) = psi_ref(k,2,i_I)
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enddo
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logical :: ok
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call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
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if(.not. ok) cycle
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! ok = ok .and. ( (degree2 /= 1).and.(degree /=1) )
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do i_state=1,N_states
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dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
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@ -253,28 +246,33 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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do i_state=1,N_states
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dka(i_state) = 0.d0
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enddo
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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! loop = .True.
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! do i_state=1,N_states
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! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
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! loop = .False.
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! exit
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! endif
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! enddo
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loop = .false.
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if (.not.loop) then
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if (ok) then
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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do i_state=1,N_states
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dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
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enddo
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exit
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endif
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enddo
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else
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! Perturbative triples
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double precision :: Delta_E
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double precision, external :: diag_H_mat_elem
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do i_state=1,N_states
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Delta_E = psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int)
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dka(i_state) = -dabs(hka / Delta_E )
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dka(i_state) = 0.d0
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enddo
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endif
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exit
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endif
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enddo
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do i_state=1,N_states
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dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
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enddo
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