program mrcc_sto implicit none BEGIN_DOC ! TODO END_DOC call dress_zmq() end BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ] &BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ] implicit none integer :: i,inpsisor idx_non_ref_from_sorted = 0 psi_from_sorted = 0 do i=1,N_det psi_from_sorted(psi_det_sorted_order(i)) = i inpsisor = psi_det_sorted_order(i) if(inpsisor <= 0) stop "idx_non_ref_from_sorted" idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i) end do END_PROVIDER BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ] &BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ] &BEGIN_PROVIDER [ double precision, dIa_hla_, (N_states,N_det,Nproc) ] &BEGIN_PROVIDER [ double precision, dIa_sla_, (N_states,N_det,Nproc) ] &BEGIN_PROVIDER [ integer, idx_alpha_, (0:N_det,Nproc) ] BEGIN_DOC ! temporay arrays for dress_with_alpha_buffer. Avoids realocation. END_DOC END_PROVIDER subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, iproc) use bitmasks implicit none BEGIN_DOC !delta_ij_loc(:,:,1) : dressing column for H !delta_ij_loc(:,:,2) : dressing column for S2 !minilist : indices of determinants connected to alpha ( in psi_det_sorted ) !n_minilist : size of minilist !alpha : alpha determinant END_DOC integer(bit_kind), intent(in) :: alpha(N_int,2) integer,intent(in) :: minilist(n_minilist), n_minilist, iproc double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2) integer :: i,j,k,l,m integer :: degree1, degree2, degree double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka double precision :: phase, phase2 integer :: exc(0:2,2,2) integer :: h1,h2,p1,p2,s1,s2 integer(bit_kind) :: tmp_det(N_int,2), ctrl integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I double precision :: Delta_E_inv(N_states) double precision :: sdress, hdress logical :: ok, ok2 integer :: old_ninc double precision :: shdress PROVIDE mo_class if(n_minilist == 1) return shdress = 0d0 old_ninc = ninc if (perturbative_triples) then PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat endif do i_I=1,N_det_ref call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int) if(degree1 <= 2) return end do ll_sd = 0 do l_sd=1,n_minilist ok = .true. k_sd = minilist(l_sd) !if(idx_non_ref_rev(k_sd) == 0) cycle !do i_I=1,N_det_ref ! call get_excitation_degree(psi_det_sorted(1,1,k_sd),psi_ref(1,1,i_I),degree1,N_int) ! if(degree1 == 0) then ! ok = .false. ! exit ! end if !end do if(idx_non_ref_from_sorted(k_sd) == 0) ok = .false. !if(ok) then ! call get_excitation(psi_det_sorted(1,1,k_sd),alpha,exc,degree1,phase,N_int) ! if(degree1 == 0 .or. degree1 > 2) stop "minilist error" ! call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2) ! ! ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. & ! (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') ! if(ok .and. degree1 == 2) then ! ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. & ! (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') ! end if !end if if(ok) then ll_sd += 1 idx_alpha_(ll_sd,iproc) = k_sd call i_h_j(alpha,psi_det_sorted(1,1,k_sd),N_int,hij_cache_(k_sd,iproc)) call get_s2(alpha,psi_det_sorted(1,1,k_sd),N_int,sij_cache_(k_sd,iproc)) end if enddo if(ll_sd <= 1) return idx_alpha_(0,iproc) = ll_sd do i_I=1,N_det_ref call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int) if (degree1 > 4) then cycle endif do i_state=1,N_states dIa(i_state) = 0.d0 enddo do k_sd=1,idx_alpha_(0,iproc) call get_excitation_degree(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha_(k_sd,iproc)),degree,N_int) ! print *, "diden" if (degree > 2) then cycle endif call get_excitation(psi_det_sorted(1,1,idx_alpha_(k_sd,iproc)),alpha,exc,degree2,phase,N_int) !print *, "DEG", degree2 call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) do k=1,N_int tmp_det(k,1) = psi_ref(k,1,i_I) tmp_det(k,2) = psi_ref(k,2,i_I) enddo call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int) ok2 = .false. do i_state=1,N_states dIK(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha_(k_sd,iproc)), i_state) if(dIK(i_state) /= 0d0) then ok2 = .true. exit endif enddo if(.not. ok2) cycle ! do i_state=1,N_states dka(i_state) = 0.d0 enddo if (ok) then do l_sd=k_sd+1,idx_alpha_(0,iproc) call get_excitation_degree(tmp_det,psi_det_sorted(1,1,idx_alpha_(l_sd,iproc)),degree,N_int) if (degree == 0) then call get_excitation(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha_(l_sd,iproc)),exc,degree,phase2,N_int) do i_state=1,N_states dka(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha_(l_sd,iproc)), i_state) * phase * phase2 enddo exit endif enddo else if (perturbative_triples) then hka = hij_cache_(idx_alpha_(k_sd,iproc),iproc) if (dabs(hka) > 1.d-12) then call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv) do i_state=1,N_states ASSERT (Delta_E_inv(i_state) < 0.d0) dka(i_state) = hka / Delta_E_inv(i_state) enddo endif endif if (perturbative_triples.and. (degree2 == 1) ) then call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka) hka = hij_cache_(idx_alpha_(k_sd,iproc),iproc) - hka if (dabs(hka) > 1.d-12) then call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv) do i_state=1,N_states ASSERT (Delta_E_inv(i_state) < 0.d0) dka(i_state) = hka / Delta_E_inv(i_state) enddo endif endif do i_state=1,N_states dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) enddo enddo ok2 = .false. do i_state=1,N_states if(dIa(i_state) /= 0d0) ok2 = .true. enddo if(.not. ok2) cycle do l_sd=1,idx_alpha_(0,iproc) k_sd = idx_alpha_(l_sd,iproc) hla = hij_cache_(k_sd,iproc) sla = sij_cache_(k_sd,iproc) do i_state=1,N_states ! dIa_hla_(i_state,k_sd,iproc) = dIa(i_state) * hla ! dIa_sla_(i_state,k_sd,iproc) = dIa(i_state) * sla ! enddo ! enddo ! do l_sd=1,idx_alpha_(0,iproc) ! do i_state=1,N_states k_sd = idx_alpha_(l_sd,iproc) m_sd = psi_from_sorted(k_sd) hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state) sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state) ! hdress = dIa_hla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state) ! sdress = dIa_sla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state) !$OMP ATOMIC delta_ij_loc(i_state,m_sd,1) += hdress !$OMP ATOMIC delta_ij_loc(i_state,m_sd,2) += sdress !print *, "ENDRES" enddo enddo enddo end subroutine !! TESTS MINILIST subroutine test_minilist(minilist, n_minilist, alpha) use bitmasks implicit none integer, intent(in) :: n_minilist integer(bit_kind),intent(in) :: alpha(N_int, 2) integer, intent(in) :: minilist(n_minilist) integer :: a, i, deg integer :: refc(N_det), testc(N_det) refc = 0 testc = 0 do i=1,N_det call get_excitation_degree(psi_det_sorted(1,1,i), alpha, deg, N_int) if(deg <= 2) refc(i) = refc(i) + 1 end do do i=1,n_minilist call get_excitation_degree(psi_det_sorted(1,1,minilist(i)), alpha, deg, N_int) if(deg <= 2) then testc(minilist(i)) += 1 else stop "NON LINKED IN MINILIST" end if end do do i=1,N_det if(refc(i) /= testc(i)) then print *, "MINILIST FAIL ", sum(refc), sum(testc), n_minilist exit end if end do end subroutine