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https://github.com/LCPQ/quantum_package
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Fixed compilation
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37f091845c
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@ -31,23 +31,7 @@ subroutine mrcc_iterations
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E_past(j) = E_new
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j +=1
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if(j>4)then
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j=1
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endif
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if(iteration > 4) then
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if(delta_E > 1.d-10)then
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if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
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print*,'OSCILLATIONS !!!'
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oscillations = .True.
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i_oscillations +=1
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lambda_mrcc_tmp = lambda_mrcc
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endif
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endif
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endif
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call save_wavefunction
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! if (i_oscillations > 5) then
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! exit
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! endif
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if (iteration > 200) then
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exit
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endif
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@ -1,260 +0,0 @@
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use omp_lib
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use bitmasks
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subroutine mrcepa_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_ref, Ndet_non_ref
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double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l
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integer :: degree_alpha(psi_det_size)
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integer :: idx_alpha(0:psi_det_size)
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logical :: good, fullMatch
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref ,degree
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double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
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double precision, allocatable :: dIa_hia(:,:)
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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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integer :: exc(0:2,2,2)
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind) :: tmp_det(Nint,2)
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integer(bit_kind) :: tmp_det_0(Nint,2)
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integer :: iint, ipos
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integer :: i_state, i_sd, k_sd, l_sd, i_I, i_alpha
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integer(bit_kind),allocatable :: miniList(:,:,:)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, ni, leng
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integer(bit_kind) :: isum
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double precision :: hia
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integer, allocatable :: index_sorted(:)
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), idx_miniList(leng), index_sorted(N_det))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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if(fullMatch) then
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return
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end if
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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allocate (dIa_hia(N_states,Ndet_non_ref))
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! |I>
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! |alpha>
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if(N_tq > 0) then
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call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
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end if
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do i_alpha=1,N_tq
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! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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integer, external :: get_index_in_psi_det_sorted_bit
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index_sorted = huge(-1)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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index_sorted( get_index_in_psi_det_sorted_bit( psi_non_ref(1,1,idx_alpha(j)), N_int ) ) = idx_alpha(j)
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end do
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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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cycle
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endif
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do i_state=1,N_states
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dIa(i_state) = 0.d0
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enddo
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!TODO: MR
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do i_sd=1,idx_alpha(0)
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call get_excitation_degree(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),degree,Nint)
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if (degree > 2) then
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cycle
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endif
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call get_excitation(psi_non_ref(1,1,idx_alpha(i_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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tmp_det_0 = 0_bit_kind
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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
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! Particle
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iint = ishft(p1-1,-bit_kind_shift) + 1
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ipos = p1-ishft((iint-1),bit_kind_shift)-1
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tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos)
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if (degree == 2) then
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! Hole (see list_to_bitstring)
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iint = ishft(h2-1,-bit_kind_shift) + 1
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ipos = h2-ishft((iint-1),bit_kind_shift)-1
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tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
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! Particle
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iint = ishft(p2-1,-bit_kind_shift) + 1
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ipos = p2-ishft((iint-1),bit_kind_shift)-1
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tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos)
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endif
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call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(i_sd)),Nint,hia)
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! <I| <> |alpha>
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do k_sd=1,idx_alpha(0)
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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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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),exc,degree,phase,Nint)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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tmp_det = 0_bit_kind
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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
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! Particle
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iint = ishft(p1-1,-bit_kind_shift) + 1
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ipos = p1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
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if (degree == 2) then
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! Hole (see list_to_bitstring)
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iint = ishft(h2-1,-bit_kind_shift) + 1
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ipos = h2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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! Particle
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iint = ishft(p2-1,-bit_kind_shift) + 1
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ipos = p2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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endif
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isum = 0_bit_kind
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do iint = 1,N_int
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isum = isum + iand(tmp_det(iint,1), tmp_det_0(iint,1)) &
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+ iand(tmp_det(iint,2), tmp_det_0(iint,2))
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enddo
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if (isum /= 0_bit_kind) 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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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
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do i_state=1,N_states
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dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
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enddo
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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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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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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
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! Particle
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iint = ishft(p1-1,-bit_kind_shift) + 1
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ipos = p1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
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if (degree == 2) then
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! Hole (see list_to_bitstring)
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iint = ishft(h2-1,-bit_kind_shift) + 1
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ipos = h2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
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! Particle
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iint = ishft(p2-1,-bit_kind_shift) + 1
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ipos = p2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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endif
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! <I| \l/ |alpha>
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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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! l_sd = index_sorted( get_index_in_psi_det_sorted_bit( tmp_det, N_int ) )
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! call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,Nint)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),Nint,hIl)
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! do i_state=1,N_states
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! dka(i_state) = hIl * lambda_mrcc(i_state,l_sd) * phase * phase2
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! enddo
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do l_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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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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do i_state=1,N_states
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dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * 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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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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enddo
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do i_state=1,N_states
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ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
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enddo
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k_sd = idx_alpha(i_sd)
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do i_state=1,N_states
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dIa_hia(i_state,k_sd) = dIa(i_state) * hia
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enddo
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call omp_set_lock( psi_ref_lock(i_I) )
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do i_state=1,N_states
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delta_ij_(i_I,k_sd,i_state) += dIa_hia(i_state,k_sd)
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
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delta_ii_(i_I,i_state) -= dIa_hia(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
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else
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delta_ii_(i_I,i_state) = 0.d0
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endif
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enddo
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call omp_unset_lock( psi_ref_lock(i_I) )
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enddo
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enddo
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enddo
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deallocate (dIa_hia,index_sorted)
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deallocate(miniList, idx_miniList)
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end
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@ -1,97 +0,0 @@
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subroutine run_mrcepa
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implicit none
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call set_generators_bitmasks_as_holes_and_particles
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call mrcepa_iterations
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end
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subroutine mrcepa_iterations
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implicit none
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration,i_oscillations
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double precision :: E_past(4)
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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j = 1
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i_oscillations = 0
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do while (delta_E > 1.d-7)
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iteration += 1
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print *, '==========================='
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print *, 'MRCEPA Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed)
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call write_double(6,ci_energy_dressed(1),"MRCEPA energy")
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call diagonalize_ci_dressed
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E_new = sum(ci_energy_dressed)
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delta_E = dabs(E_new - E_old)
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E_past(j) = E_new
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j +=1
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if(j>4)then
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j=1
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endif
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if(iteration > 4) then
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if(delta_E > 1.d-10)then
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if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
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print*,'OSCILLATIONS !!!'
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oscillations = .True.
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i_oscillations +=1
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lambda_mrcc_tmp = lambda_mrcc
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endif
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endif
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endif
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call save_wavefunction
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! if (i_oscillations > 5) then
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! exit
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! endif
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if (iteration > 200) then
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exit
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endif
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print*,'------------'
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print*,'VECTOR'
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do i = 1, N_det_ref
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print*,''
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print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
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print*,'delta_ii(i,1) = ',delta_ii(i,1)
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enddo
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print*,'------------'
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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end
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subroutine set_generators_bitmasks_as_holes_and_particles
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implicit none
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integer :: i,k
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do k = 1, N_generators_bitmask
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do i = 1, N_int
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! Pure single part
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generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
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generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
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generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
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generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
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! Double excitation
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generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
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generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
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generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
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generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
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generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
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generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
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generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
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generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
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enddo
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enddo
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touch generators_bitmask
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end
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