mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
merged with scemama/master
This commit is contained in:
Yann Garniron
commit
dbc7c3cb2c
@ -547,7 +547,6 @@ let terminate program_state rep_socket =
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let error msg program_state rep_socket =
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Printf.printf "%s\n%!" msg;
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Message.Error (Message.Error_msg.create msg)
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|> Message.to_string
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|> ZMQ.Socket.send rep_socket ;
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141
ocaml/qp_create_guess.ml
Normal file
141
ocaml/qp_create_guess.ml
Normal file
@ -0,0 +1,141 @@
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open Qputils
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open Qptypes
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open Core.Std
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let run ~multiplicity ezfio_file =
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if (not (Sys.file_exists_exn ezfio_file)) then
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failwith ("EZFIO directory "^ezfio_file^" not found");
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Ezfio.set_file ezfio_file;
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let d =
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Input.Determinants_by_hand.read ()
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in
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let m =
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Multiplicity.of_int multiplicity
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in
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let ne =
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Ezfio.get_electrons_elec_alpha_num () +
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Ezfio.get_electrons_elec_beta_num ()
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|> Elec_number.of_int
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in
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let alpha, beta =
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let (a,b) =
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Multiplicity.to_alpha_beta ne m
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in
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(Elec_alpha_number.to_int a, Elec_beta_number.to_int b)
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in
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let n_open_shells =
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alpha - beta
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in
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let mo_tot_num =
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Ezfio.get_mo_basis_mo_tot_num ()
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in
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let build_list_of_dets ne n_closed n_open =
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let init =
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Array.create ~len:n_closed Bit.One
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|> Array.to_list
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in
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let rec set_electron accu = function
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| 1 -> [ Bit.One :: accu ]
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| i ->
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assert (i>1);
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let rest =
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set_electron (Bit.Zero :: accu) (i-1)
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in
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(Bit.One::accu) :: rest
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in
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let rec extend accu = function
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| 0 -> List.rev accu
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| i -> extend (Bit.Zero::accu) (i-1)
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in
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let rec set_n_electrons accu imax = function
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| 0 -> []
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| 1 -> set_electron accu imax
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| i ->
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assert (i>1);
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let l =
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set_electron accu (imax-1)
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in
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List.map ~f:(fun x -> set_n_electrons x (imax-1) (i-1)) l
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|> List.concat
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in
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set_n_electrons init n_open ne
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|> List.filter ~f:(fun x -> List.length x <= n_closed+n_open)
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|> List.map ~f:(fun x -> extend x (((mo_tot_num-1)/64+1)*64 - List.length x))
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in
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let alpha_new =
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(Elec_number.to_int ne + 1)/2
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and beta_new =
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Elec_number.to_int ne/2
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in
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let l_alpha =
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build_list_of_dets ((alpha-beta+1)/2) beta n_open_shells
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in
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let l_beta =
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if alpha_new = beta_new then
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l_alpha
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else
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build_list_of_dets ((alpha-beta)/2)beta n_open_shells
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in
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let n_int =
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Bitlist.n_int_of_mo_tot_num mo_tot_num
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in
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let determinants =
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List.map l_alpha ~f:(fun x -> List.map l_beta ~f:(fun y -> (x,y) ))
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|> List.concat
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|> List.map ~f:(fun pair -> Determinant.of_bitlist_couple ~n_int
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~alpha:(Elec_alpha_number.of_int alpha_new)
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~beta:(Elec_beta_number.of_int beta_new) pair )
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in
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let c =
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Array.create ~len:(List.length determinants) (Det_coef.of_float 1.)
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in
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determinants
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|> List.map ~f:(fun x -> Determinant.to_string ~mo_tot_num:(MO_number.of_int mo_tot_num) x)
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|> List.iter ~f:(fun x -> Printf.printf "%s\n\n%!" x);
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let l =
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List.length determinants
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in
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if l > 0 then
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begin
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let d =
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let s = (Float.of_int (alpha - beta)) *. 0.5 in
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let open Input.Determinants_by_hand in
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{ d with n_int ;
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n_det = Det_number.of_int ~min:1 ~max:l l;
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expected_s2 = Positive_float.of_float (s *. (s +. 1.)) ;
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psi_coef = c;
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psi_det = Array.of_list determinants;
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}
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in
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Input.Determinants_by_hand.write d;
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Ezfio.set_determinants_read_wf true
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end
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else
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Ezfio.set_determinants_read_wf false
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let spec =
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let open Command.Spec in
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empty
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+> flag "m" (required int)
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~doc:"int Spin multiplicity"
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+> anon ("ezfio_file" %: string)
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let () =
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Command.basic
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~summary: "Quantum Package command"
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~readme:( fun () -> "
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Creates an open-shell multiplet initial guess\n\n" )
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spec
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(fun multiplicity ezfio_file () ->
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run ~multiplicity ezfio_file
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)
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|> Command.run ~version: Git.sha1 ~build_info: Git.message
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@ -3,6 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("CAS_SD")
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s.unset_skip()
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print s
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s = H_apply("CAS_SD_selected_no_skip")
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@ -12,6 +13,7 @@ print s
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s = H_apply("CAS_SD_selected")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_SD_PT2")
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@ -22,13 +24,9 @@ print s
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s = H_apply("CAS_S",do_double_exc=False)
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print s
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s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_S_selected",do_double_exc=False)
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_S_PT2",do_double_exc=False)
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@ -12,6 +12,7 @@ program full_ci
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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@ -28,49 +29,84 @@ program full_ci
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
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double precision :: E_CI_before(N_states)
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if(read_wf)then
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call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
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selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
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soft_touch selection_criterion
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endif
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integer :: n_det_before
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_CAS_S_selected_no_skip(pt2, norm_pert, H_pert_diag, N_st)
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n_det_before = N_det
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call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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if (N_det > N_det_max) then
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N_det = N_det_max
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
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endif
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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if(n_det_before == N_det)then
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selection_criterion = selection_criterion * 0.5d0
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endif
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k = 1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_energy(CI_energy(1))
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enddo
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call diagonalize_CI
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
|
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call diagonalize_CI
|
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if(do_pt2_end)then
|
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print*,'Last iteration only to compute the PT2'
|
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threshold_selectors = 1.d0
|
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threshold_generators = 0.999d0
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call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag, N_st)
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call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
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print *, 'Final step'
|
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print *, 'N_det = ', N_det
|
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print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
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print *, 'E = ', CI_energy(1:N_states)
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print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
|
||||
print *, '-----'
|
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call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
|
||||
endif
|
||||
|
||||
|
||||
integer :: exc_max, degree_min
|
||||
exc_max = 0
|
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print *, 'CAS determinants : ', N_det_cas
|
||||
@ -79,6 +115,7 @@ program full_ci
|
||||
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
||||
exc_max = max(exc_max,degree)
|
||||
enddo
|
||||
print *, psi_coef_cas_diagonalized(i,:)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
print *, ''
|
||||
enddo
|
||||
|
||||
@ -1,7 +1,6 @@
|
||||
program full_ci
|
||||
implicit none
|
||||
integer :: i,k
|
||||
integer :: N_det_old
|
||||
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
@ -11,9 +10,9 @@ program full_ci
|
||||
character*(64) :: perturbation
|
||||
PROVIDE N_det_cas
|
||||
|
||||
N_det_old = 0
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
@ -30,36 +29,68 @@ program full_ci
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
endif
|
||||
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||
double precision :: E_CI_before(N_states)
|
||||
if(read_wf)then
|
||||
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
|
||||
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
|
||||
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
|
||||
soft_touch selection_criterion
|
||||
endif
|
||||
|
||||
|
||||
integer :: n_det_before
|
||||
print*,'Beginning the selection ...'
|
||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||
N_det_old = N_det
|
||||
n_det_before = N_det
|
||||
call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
PROVIDE psi_coef
|
||||
PROVIDE psi_det
|
||||
PROVIDE psi_det_sorted
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = N_det_max
|
||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_cas_sd_energy(CI_energy(1))
|
||||
if (N_det == N_det_old) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
call diagonalize_CI
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
N_det = N_det_max
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
|
||||
endif
|
||||
|
||||
|
||||
call save_wavefunction
|
||||
if(n_det_before == N_det)then
|
||||
selection_criterion = selection_criterion * 0.5d0
|
||||
endif
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
do k = 1, N_states
|
||||
print*,'State ',k
|
||||
print *, 'PT2 = ', pt2(k)
|
||||
print *, 'E = ', CI_energy(k)
|
||||
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
|
||||
enddo
|
||||
print *, '-----'
|
||||
if(N_states.gt.1)then
|
||||
print*,'Variational Energy difference'
|
||||
do i = 2, N_states
|
||||
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
||||
enddo
|
||||
endif
|
||||
if(N_states.gt.1)then
|
||||
print*,'Variational + perturbative Energy difference'
|
||||
do i = 2, N_states
|
||||
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
|
||||
enddo
|
||||
endif
|
||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||
call ezfio_set_cas_sd_energy(CI_energy(1))
|
||||
enddo
|
||||
N_det = min(N_det_max,N_det)
|
||||
touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
if(do_pt2_end)then
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
threshold_selectors = 1.d0
|
||||
@ -70,13 +101,12 @@ program full_ci
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, 'E = ', CI_energy(1:N_states)
|
||||
print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
|
||||
print *, '-----'
|
||||
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
|
||||
endif
|
||||
|
||||
|
||||
integer :: exc_max, degree_min
|
||||
exc_max = 0
|
||||
print *, 'CAS determinants : ', N_det_cas
|
||||
@ -85,6 +115,7 @@ program full_ci
|
||||
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
||||
exc_max = max(exc_max,degree)
|
||||
enddo
|
||||
print *, psi_coef_cas_diagonalized(i,:)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
print *, ''
|
||||
enddo
|
||||
|
||||
@ -12,6 +12,7 @@ program full_ci
|
||||
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
@ -28,32 +29,68 @@ program full_ci
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
endif
|
||||
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||
double precision :: E_CI_before(N_states)
|
||||
if(read_wf)then
|
||||
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
|
||||
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
|
||||
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
|
||||
soft_touch selection_criterion
|
||||
endif
|
||||
|
||||
|
||||
integer :: n_det_before
|
||||
print*,'Beginning the selection ...'
|
||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||
n_det_before = N_det
|
||||
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
PROVIDE psi_coef
|
||||
PROVIDE psi_det
|
||||
PROVIDE psi_det_sorted
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = N_det_max
|
||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
N_det = N_det_max
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
|
||||
endif
|
||||
|
||||
|
||||
call save_wavefunction
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy(1:N_states)
|
||||
print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
|
||||
if(n_det_before == N_det)then
|
||||
selection_criterion = selection_criterion * 0.5d0
|
||||
endif
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
do k = 1, N_states
|
||||
print*,'State ',k
|
||||
print *, 'PT2 = ', pt2(k)
|
||||
print *, 'E = ', CI_energy(k)
|
||||
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
|
||||
enddo
|
||||
print *, '-----'
|
||||
if(N_states.gt.1)then
|
||||
print*,'Variational Energy difference'
|
||||
do i = 2, N_states
|
||||
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
||||
enddo
|
||||
endif
|
||||
if(N_states.gt.1)then
|
||||
print*,'Variational + perturbative Energy difference'
|
||||
do i = 2, N_states
|
||||
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
|
||||
enddo
|
||||
endif
|
||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||
call ezfio_set_cas_sd_energy(CI_energy(1))
|
||||
enddo
|
||||
call diagonalize_CI
|
||||
|
||||
N_det = min(N_det_max,N_det)
|
||||
touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
if(do_pt2_end)then
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
threshold_selectors = 1.d0
|
||||
@ -70,7 +107,6 @@ program full_ci
|
||||
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
|
||||
endif
|
||||
|
||||
|
||||
integer :: exc_max, degree_min
|
||||
exc_max = 0
|
||||
print *, 'CAS determinants : ', N_det_cas
|
||||
@ -79,6 +115,7 @@ program full_ci
|
||||
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
||||
exc_max = max(exc_max,degree)
|
||||
enddo
|
||||
print *, psi_cas_coef(i,:)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
print *, ''
|
||||
enddo
|
||||
|
||||
@ -23,6 +23,11 @@ s.unset_skip()
|
||||
#s.unset_openmp()
|
||||
print s
|
||||
|
||||
s = H_apply("FCI_no_selection")
|
||||
s.set_selection_pt2("dummy")
|
||||
s.unset_skip()
|
||||
print s
|
||||
|
||||
s = H_apply("FCI_mono")
|
||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||
s.unset_double_excitations()
|
||||
|
||||
@ -23,42 +23,55 @@ subroutine run_wf
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
double precision :: energy(N_states_diag)
|
||||
character*(64) :: state
|
||||
character*(64) :: states(2)
|
||||
integer :: rc, i
|
||||
|
||||
call provide_everything
|
||||
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
state = 'Waiting'
|
||||
states(1) = 'selection'
|
||||
states(2) = 'davidson'
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
do
|
||||
call wait_for_next_state(state)
|
||||
print *, "STATE ", trim(state)
|
||||
if(trim(state) == "Stopped") exit
|
||||
if(trim(state) == 'selection') then
|
||||
zmq_state = 'selection'
|
||||
print *, 'Getting wave function'
|
||||
|
||||
call wait_for_states(states,zmq_state,2)
|
||||
|
||||
if(trim(zmq_state) == 'Stopped') then
|
||||
|
||||
exit
|
||||
|
||||
else if (trim(zmq_state) == 'selection') then
|
||||
|
||||
! Selection
|
||||
! ---------
|
||||
|
||||
print *, 'Selection'
|
||||
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
|
||||
|
||||
|
||||
integer :: rc, i
|
||||
|
||||
print *, 'Selection slave running'
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call selection_dressing_slave_tcp(i, energy)
|
||||
!$OMP END PARALLEL
|
||||
else if(trim(state) == "davidson") then
|
||||
zmq_state = 'davidson'
|
||||
print *, 'Selection done'
|
||||
|
||||
else if (trim(zmq_state) == 'davidson') then
|
||||
|
||||
! Davidson
|
||||
! --------
|
||||
|
||||
print *, 'Davidson'
|
||||
call davidson_miniserver_get()
|
||||
print *, "Davidson slave running"
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(i)
|
||||
i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(i)
|
||||
!$OMP END PARALLEL
|
||||
end if
|
||||
print *, 'Davidson done'
|
||||
|
||||
endif
|
||||
|
||||
end do
|
||||
end
|
||||
|
||||
|
||||
@ -35,10 +35,10 @@ subroutine run(N_st,energy)
|
||||
print *, 'MRCC Iteration', iteration
|
||||
print *, '==========================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed)
|
||||
E_old = sum(ci_energy_dressed(1:N_st))
|
||||
call write_double(6,ci_energy_dressed(1),"MRCC energy")
|
||||
call diagonalize_ci_dressed(lambda)
|
||||
E_new = sum(ci_energy_dressed)
|
||||
E_new = sum(ci_energy_dressed(1:N_st))
|
||||
delta_E = dabs(E_new - E_old)
|
||||
call save_wavefunction
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
@ -47,7 +47,7 @@ subroutine run(N_st,energy)
|
||||
endif
|
||||
enddo
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
||||
energy(:) = ci_energy_dressed(:)
|
||||
energy(1:N_st) = ci_energy_dressed(1:N_st)
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -548,3 +548,621 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization.
|
||||
!
|
||||
! dets_in : bitmasks corresponding to determinants
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten
|
||||
! on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! iunit : Unit number for the I/O
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit, istate
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
double precision, allocatable :: H_jj(:), S2_jj(:)
|
||||
|
||||
double precision :: diag_h_mat_elem
|
||||
integer :: i
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
allocate(H_jj(sze), S2_jj(sze))
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(sze,H_jj,S2_jj, dets_in,Nint,N_det_ref,delta_ii, &
|
||||
!$OMP idx_ref, istate) &
|
||||
!$OMP PRIVATE(i)
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,sze
|
||||
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
|
||||
call get_s2(dets_in(1,1,i),dets_in(1,1,i),Nint,S2_jj(i))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,N_det_ref
|
||||
H_jj(idx_ref(i)) += delta_ii(istate,i)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
|
||||
deallocate (H_jj,S2_jj)
|
||||
end
|
||||
|
||||
|
||||
subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate )
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! S2_jj : specific diagonal S^2 matrix elements
|
||||
!
|
||||
! dets_in : bitmasks corresponding to determinants
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten
|
||||
! on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
!
|
||||
! iunit : Unit for the I/O
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, istate
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(in) :: H_jj(sze), S2_jj(sze)
|
||||
integer, intent(in) :: iunit
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||
double precision, intent(out) :: energies(N_st_diag)
|
||||
|
||||
integer :: sze_8
|
||||
integer :: iter
|
||||
integer :: i,j,k,l,m
|
||||
logical :: converged
|
||||
|
||||
double precision, allocatable :: overlap(:,:)
|
||||
double precision :: u_dot_v, u_dot_u
|
||||
|
||||
integer, allocatable :: kl_pairs(:,:)
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
|
||||
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(3,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2
|
||||
include 'constants.include.F'
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
|
||||
if (N_st_diag > sze) then
|
||||
stop 'error in Davidson : N_st_diag > sze'
|
||||
endif
|
||||
|
||||
PROVIDE nuclear_repulsion
|
||||
|
||||
call write_time(iunit)
|
||||
call wall_time(wall)
|
||||
call cpu_time(cpu)
|
||||
write(iunit,'(A)') ''
|
||||
write(iunit,'(A)') 'Davidson Diagonalization'
|
||||
write(iunit,'(A)') '------------------------'
|
||||
write(iunit,'(A)') ''
|
||||
call write_int(iunit,N_st,'Number of states')
|
||||
call write_int(iunit,N_st_diag,'Number of states in diagonalization')
|
||||
call write_int(iunit,sze,'Number of determinants')
|
||||
call write_int(iunit,istate,'Using dressing for state ')
|
||||
|
||||
write(iunit,'(A)') ''
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write_buffer = ' Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy S^2 Residual'
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
|
||||
integer, external :: align_double
|
||||
sze_8 = align_double(sze)
|
||||
|
||||
double precision :: delta
|
||||
|
||||
if (s2_eig) then
|
||||
delta = 1.d0
|
||||
else
|
||||
delta = 0.d0
|
||||
endif
|
||||
|
||||
allocate( &
|
||||
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
|
||||
W(sze_8,N_st_diag*davidson_sze_max), &
|
||||
U(sze_8,N_st_diag*davidson_sze_max), &
|
||||
R(sze_8,N_st_diag), &
|
||||
S(sze_8,N_st_diag*davidson_sze_max), &
|
||||
h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
residual_norm(N_st_diag), &
|
||||
overlap(N_st_diag,N_st_diag), &
|
||||
c(N_st_diag*davidson_sze_max), &
|
||||
s2(N_st_diag*davidson_sze_max), &
|
||||
lambda(N_st_diag*davidson_sze_max))
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
do k=1,N_st
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
do k=N_st+1,N_st_diag
|
||||
do i=1,sze
|
||||
double precision :: r1, r2
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
|
||||
u_in(1,k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
|
||||
c,1,1.d0,u_in(1,k),1)
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do iter=1,davidson_sze_max-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------------
|
||||
|
||||
|
||||
call H_S2_u_0_mrcc_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,&
|
||||
istate,N_st_diag,sze_8)
|
||||
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
|
||||
! do l=1,N_st_diag
|
||||
! do k=1,N_st_diag
|
||||
! do iter2=1,iter-1
|
||||
! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
|
||||
! h(k,iter,l,iter2) = h(k,iter2,l,iter)
|
||||
! enddo
|
||||
! enddo
|
||||
! do k=1,l
|
||||
! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
|
||||
! h(l,iter,k,iter) = h(k,iter,l,iter)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
|
||||
0.d0, h(1,shift+1), size(h,1))
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
|
||||
0.d0, s_(1,shift+1), size(s_,1))
|
||||
|
||||
! Diagonalize h
|
||||
! -------------
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
! Compute S2 for each eigenvector
|
||||
! -------------------------------
|
||||
|
||||
call dgemm('N','N',shift2,shift2,shift2, &
|
||||
1.d0, s_, size(s_,1), y, size(y,1), &
|
||||
0.d0, s_tmp, size(s_tmp,1))
|
||||
|
||||
call dgemm('T','N',shift2,shift2,shift2, &
|
||||
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
0.d0, s_, size(s_,1))
|
||||
|
||||
do k=1,shift2
|
||||
s2(k) = s_(k,k) + S_z2_Sz
|
||||
enddo
|
||||
|
||||
if (s2_eig) then
|
||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||
do k=1,shift2
|
||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0)
|
||||
enddo
|
||||
do k=1,shift2
|
||||
if (.not. state_ok(k)) then
|
||||
do l=k+1,shift2
|
||||
if (state_ok(l)) then
|
||||
call dswap(shift2, y(1,k), 1, y(1,l), 1)
|
||||
call dswap(1, s2(k), 1, s2(l), 1)
|
||||
call dswap(1, lambda(k), 1, lambda(l), 1)
|
||||
state_ok(k) = .True.
|
||||
state_ok(l) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = 0.d0
|
||||
! W(i,shift2+k) = 0.d0
|
||||
! S(i,shift2+k) = 0.d0
|
||||
! enddo
|
||||
! do l=1,N_st_diag*iter
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
|
||||
! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
|
||||
! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
!
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
|
||||
|
||||
! Compute residual vector
|
||||
! -----------------------
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! print *, s2(k)
|
||||
! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
|
||||
! print *, s2(k)
|
||||
! print *, ''
|
||||
! pause
|
||||
! enddo
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
|
||||
enddo
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(R(1,k),sze)
|
||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = s2(k)
|
||||
to_print(3,k) = residual_norm(k)
|
||||
if (residual_norm(k) > 1.e9) then
|
||||
stop 'Davidson failed'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(:,1:N_st)
|
||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
! Davidson step
|
||||
! -------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
|
||||
! do l=1,N_st_diag*iter
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
!
|
||||
! do l=1,k-1
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
|
||||
call normalize( U(1,shift2+k), sze )
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
if (.not.converged) then
|
||||
iter = davidson_sze_max-1
|
||||
endif
|
||||
|
||||
! Re-contract to u_in
|
||||
! -----------
|
||||
|
||||
do k=1,N_st_diag
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! do l=1,iter*N_st_diag
|
||||
! u_in(i,k) += U(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
|
||||
enddo
|
||||
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write(iunit,'(A)') ''
|
||||
call write_time(iunit)
|
||||
|
||||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, residual_norm, &
|
||||
U, overlap, &
|
||||
R, c, S, &
|
||||
h, &
|
||||
y, s_, s_tmp, &
|
||||
lambda &
|
||||
)
|
||||
end
|
||||
|
||||
|
||||
subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
!
|
||||
! S2_jj : array of <j|S^2|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,n,Nint, sze_8, istate_in
|
||||
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
|
||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||
integer(bit_kind) :: sorted_i(Nint)
|
||||
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
|
||||
N_st_8 = align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
|
||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||
allocate(ut(N_st_8,n))
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
|
||||
!$OMP N_det_ref, idx_ref, N_det_non_ref, idx_non_ref, delta_ij,istate_in)
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=sh,shortcut(0,1)
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
if(sh==sh2) then
|
||||
endi = i-1
|
||||
else
|
||||
endi = shortcut(sh2+1,1)-1
|
||||
end if
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),endi
|
||||
org_j = sort_idx(j,1)
|
||||
ext = exa
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),i-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = 0
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
! --------------------------
|
||||
! Begin Specific to dressing
|
||||
! --------------------------
|
||||
|
||||
!$OMP DO
|
||||
do ii=1,n_det_ref
|
||||
i = idx_ref(ii)
|
||||
do jj = 1, n_det_non_ref
|
||||
j = idx_non_ref(jj)
|
||||
do istate=1,N_st
|
||||
vt (istate,i) = vt (istate,i) + delta_ij(istate_in,jj,ii)*ut(istate,j)
|
||||
vt (istate,j) = vt (istate,j) + delta_ij(istate_in,jj,ii)*ut(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
! ------------------------
|
||||
! End Specific to dressing
|
||||
! ------------------------
|
||||
|
||||
!$OMP CRITICAL
|
||||
do istate=1,N_st
|
||||
do i=n,1,-1
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
|
||||
@ -53,7 +53,6 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
|
||||
integer :: mobiles(2), smallerlist
|
||||
logical, external :: is_generable
|
||||
|
||||
print *, i_generator
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
|
||||
|
||||
|
||||
@ -148,8 +148,14 @@ END_PROVIDER
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
||||
size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
|
||||
! call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
||||
! size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
|
||||
|
||||
call davidson_diag_mrcc_HS2(psi_det,CI_eigenvectors_dressed,&
|
||||
size(CI_eigenvectors_dressed,1), &
|
||||
CI_electronic_energy_dressed,N_det,N_states,N_states_diag,N_int, &
|
||||
output_determinants,mrcc_state)
|
||||
|
||||
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
|
||||
N_states_diag,size(CI_eigenvectors_dressed,1))
|
||||
|
||||
@ -236,69 +242,6 @@ END_PROVIDER
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
if( s2_eig.and.(n_states_diag > 1).and.(n_det >= n_states_diag) )then
|
||||
! Diagonalizing S^2 within the "n_states_diag" states found
|
||||
allocate(s2_eigvalues(N_states_diag), e_array(N_states_diag))
|
||||
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors_dressed,n_det,size(psi_det,3),size(CI_eigenvectors_dressed,1),min(n_states_diag,n_det),s2_eigvalues)
|
||||
|
||||
double precision, allocatable :: psi_coef_tmp(:,:)
|
||||
allocate(psi_coef_tmp(psi_det_size,N_states_diag))
|
||||
do j = 1, N_states_diag
|
||||
do i = 1, N_det
|
||||
psi_coef_tmp(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
enddo
|
||||
enddo
|
||||
call u_0_H_u_0_mrcc_nstates(e_array,psi_coef_tmp,n_det,psi_det,N_int,mrcc_state,N_states,psi_det_size)
|
||||
|
||||
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
|
||||
! closer to the "expected_s2" set as input
|
||||
|
||||
allocate(index_good_state_array(N_det),good_state_array(N_det))
|
||||
good_state_array = .False.
|
||||
i_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
|
||||
good_state_array(j) = .True.
|
||||
i_state +=1
|
||||
index_good_state_array(i_state) = j
|
||||
endif
|
||||
enddo
|
||||
! Sorting the i_state good states by energy
|
||||
allocate(iorder(i_state))
|
||||
do j = 1, i_state
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef_tmp(i,index_good_state_array(j))
|
||||
enddo
|
||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
|
||||
CI_electronic_energy_dressed(j) = e_array(j)
|
||||
iorder(j) = j
|
||||
enddo
|
||||
call dsort(e_array,iorder,i_state)
|
||||
do j = 1, i_state
|
||||
CI_electronic_energy_dressed(j) = e_array(j)
|
||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(iorder(j)))
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef_tmp(i,index_good_state_array(iorder(j)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Then setting the other states without any specific energy order
|
||||
i_other_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(good_state_array(j))cycle
|
||||
i_other_state +=1
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,i_state + i_other_state) = psi_coef_tmp(i,j)
|
||||
enddo
|
||||
CI_eigenvectors_s2_dressed(i_state + i_other_state) = s2_eigvalues(j)
|
||||
CI_electronic_energy_dressed(i_state + i_other_state) = e_array(i_state + i_other_state)
|
||||
enddo
|
||||
deallocate(iorder,e_array,index_good_state_array,good_state_array,psi_coef_tmp)
|
||||
|
||||
deallocate(s2_eigvalues)
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||
@ -644,6 +587,7 @@ end subroutine
|
||||
N_ex_exists = 0
|
||||
|
||||
n = 0
|
||||
!TODO Openmp
|
||||
do i=1, N_det_ref
|
||||
do l=1, N_det_non_ref
|
||||
call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
|
||||
|
||||
@ -345,6 +345,37 @@ subroutine pt2_epstein_nesbet_sc2 ($arguments)
|
||||
|
||||
end
|
||||
|
||||
subroutine pt2_dummy ($arguments)
|
||||
use bitmasks
|
||||
implicit none
|
||||
$declarations
|
||||
|
||||
BEGIN_DOC
|
||||
! Dummy perturbation to add all connected determinants.
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem_fock, h
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
PROVIDE selection_criterion
|
||||
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
|
||||
do i =1,N_st
|
||||
if (i_H_psi_array(i) /= 0.d0) then
|
||||
c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
|
||||
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
|
||||
e_2_pert(i) = 1.d0
|
||||
else
|
||||
c_pert(i) = 0.d0
|
||||
e_2_pert(i) = 0.d0
|
||||
H_pert_diag(i) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
SUBST [ arguments, declarations ]
|
||||
|
||||
@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
|
||||
integer :: i
|
||||
double precision :: norm, norm_max
|
||||
call write_time(output_determinants)
|
||||
N_det_selectors = N_det
|
||||
N_det_selectors = N_det_generators
|
||||
if (threshold_generators < 1.d0) then
|
||||
norm = 0.d0
|
||||
do i=1,N_det
|
||||
@ -24,7 +24,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
N_det_selectors = max(N_det_selectors,1)
|
||||
N_det_selectors = max(N_det_selectors,N_det_generators)
|
||||
endif
|
||||
call write_int(output_determinants,N_det_selectors,'Number of selectors')
|
||||
END_PROVIDER
|
||||
|
||||
@ -45,7 +45,7 @@ Optional:
|
||||
(by default is one)
|
||||
Example : 1, =sum(ao_num); (ao_num,3)
|
||||
ATTENTION : The module and the value are separed by a "." not a "_".
|
||||
For exemple (determinants.n_det)
|
||||
For example (determinants.n_det)
|
||||
ezfio_name: <str> The name for the EZFIO lib
|
||||
(by default is <provider_name>)
|
||||
ezfio_dir: <str> Will be the folder of EZFIO.
|
||||
|
||||
@ -213,7 +213,7 @@ def main(arguments):
|
||||
print "[ OK ]"
|
||||
print ""
|
||||
print "You can now compile as usual"
|
||||
print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
|
||||
print "`cd {0} ; ninja` for example".format(QP_ROOT)
|
||||
print " or --in developement mode-- you can cd in a directory and compile here"
|
||||
|
||||
elif arguments["uninstall"]:
|
||||
|
||||
@ -54,3 +54,25 @@ type: logical
|
||||
doc: If true, use AOs in Cartesian coordinates (6d,10f,...)
|
||||
interface: ezfio, provider
|
||||
default: false
|
||||
|
||||
[integral_overlap]
|
||||
type: double precision
|
||||
doc: Overlap integrals in AO basis set
|
||||
size: (ao_basis.ao_num,ao_basis.ao_num)
|
||||
interface: ezfio
|
||||
default: false
|
||||
|
||||
[integral_nuclear]
|
||||
type: double precision
|
||||
doc: Nucleus-electron integrals in AO basis set
|
||||
size: (ao_basis.ao_num,ao_basis.ao_num)
|
||||
interface: ezfio
|
||||
default: false
|
||||
|
||||
[integral_kinetic]
|
||||
type: double precision
|
||||
doc: Kinetic energy integrals in AO basis set
|
||||
size: (ao_basis.ao_num,ao_basis.ao_num)
|
||||
interface: ezfio
|
||||
default: false
|
||||
|
||||
|
||||
@ -14,51 +14,60 @@
|
||||
double precision :: alpha, beta, c
|
||||
double precision :: A_center(3), B_center(3)
|
||||
integer :: power_A(3), power_B(3)
|
||||
dim1=100
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
|
||||
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
|
||||
!$OMP alpha, beta,i,j,c) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
|
||||
!$OMP ao_expo_ordered_transp,dim1)
|
||||
do j=1,ao_num
|
||||
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||
power_A(1) = ao_power( j, 1 )
|
||||
power_A(2) = ao_power( j, 2 )
|
||||
power_A(3) = ao_power( j, 3 )
|
||||
!DEC$ VECTOR ALIGNED
|
||||
!DEC$ VECTOR ALWAYS
|
||||
do i= 1,ao_num
|
||||
ao_overlap(i,j)= 0.d0
|
||||
ao_overlap_x(i,j)= 0.d0
|
||||
ao_overlap_y(i,j)= 0.d0
|
||||
ao_overlap_z(i,j)= 0.d0
|
||||
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
||||
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
||||
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
||||
power_B(1) = ao_power( i, 1 )
|
||||
power_B(2) = ao_power( i, 2 )
|
||||
power_B(3) = ao_power( i, 3 )
|
||||
do n = 1,ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(n,j)
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do l = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(l,i)
|
||||
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
|
||||
ao_overlap(i,j) += c * overlap
|
||||
ao_overlap_x(i,j) += c * overlap_x
|
||||
ao_overlap_y(i,j) += c * overlap_y
|
||||
ao_overlap_z(i,j) += c * overlap_z
|
||||
enddo
|
||||
! if (read_ao_one_integrals) then
|
||||
! call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
! print *, 'AO overlap integrals read from disk'
|
||||
! else
|
||||
dim1=100
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
|
||||
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
|
||||
!$OMP alpha, beta,i,j,c) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
|
||||
!$OMP ao_expo_ordered_transp,dim1)
|
||||
do j=1,ao_num
|
||||
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||
power_A(1) = ao_power( j, 1 )
|
||||
power_A(2) = ao_power( j, 2 )
|
||||
power_A(3) = ao_power( j, 3 )
|
||||
!DEC$ VECTOR ALIGNED
|
||||
!DEC$ VECTOR ALWAYS
|
||||
do i= 1,ao_num
|
||||
ao_overlap(i,j)= 0.d0
|
||||
ao_overlap_x(i,j)= 0.d0
|
||||
ao_overlap_y(i,j)= 0.d0
|
||||
ao_overlap_z(i,j)= 0.d0
|
||||
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
||||
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
||||
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
||||
power_B(1) = ao_power( i, 1 )
|
||||
power_B(2) = ao_power( i, 2 )
|
||||
power_B(3) = ao_power( i, 3 )
|
||||
do n = 1,ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(n,j)
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do l = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(l,i)
|
||||
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
|
||||
ao_overlap(i,j) += c * overlap
|
||||
ao_overlap_x(i,j) += c * overlap_x
|
||||
ao_overlap_y(i,j) += c * overlap_y
|
||||
ao_overlap_z(i,j) += c * overlap_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
! endif
|
||||
! if (write_ao_one_integrals) then
|
||||
! call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
! print *, 'AO overlap integrals written to disk'
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -7,6 +7,6 @@ default: 1.e-12
|
||||
[n_states_diag]
|
||||
type: States_number
|
||||
doc: n_states_diag
|
||||
default: 1
|
||||
default: 10
|
||||
interface: ezfio,provider,ocaml
|
||||
|
||||
|
||||
@ -1,3 +0,0 @@
|
||||
program davidson
|
||||
stop 1
|
||||
end
|
||||
@ -12,8 +12,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
|
||||
integer , intent(in) :: blockb, blocke
|
||||
integer , intent(inout) :: N
|
||||
integer , intent(inout) :: idx(dav_size)
|
||||
double precision , intent(inout) :: vt(N_states, dav_size)
|
||||
double precision , intent(inout) :: st(N_states, dav_size)
|
||||
double precision , intent(inout) :: vt(N_states_diag, dav_size)
|
||||
double precision , intent(inout) :: st(N_states_diag, dav_size)
|
||||
|
||||
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
|
||||
integer(bit_kind) :: sorted_i(N_int)
|
||||
@ -63,7 +63,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
|
||||
vt (:,org_j) = 0d0
|
||||
st (:,org_j) = 0d0
|
||||
end if
|
||||
do istate=1,N_states
|
||||
do istate=1,N_states_diag
|
||||
vt (istate,org_i) += hij*dav_ut(istate,org_j)
|
||||
st (istate,org_i) += s2*dav_ut(istate,org_j)
|
||||
vt (istate,org_j) += hij*dav_ut(istate,org_i)
|
||||
@ -79,7 +79,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
|
||||
do i=1, dav_size
|
||||
if(wrotten(i)) then
|
||||
N = N+1
|
||||
do istate=1,N_states
|
||||
do istate=1,N_states_diag
|
||||
vt (istate,N) = vt (istate,i)
|
||||
st (istate,N) = st (istate,i)
|
||||
idx(N) = i
|
||||
@ -91,23 +91,28 @@ end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
|
||||
subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
||||
implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: blockb, blocke
|
||||
integer , intent(in) :: N
|
||||
integer , intent(in) :: idx(N)
|
||||
double precision , intent(in) :: vt(N_states, N)
|
||||
double precision , intent(in) :: st(N_states, N)
|
||||
double precision , intent(inout) :: v0(dav_size, N_states)
|
||||
double precision , intent(inout) :: s0(dav_size, N_states)
|
||||
double precision , intent(in) :: vt(N_states_diag, N)
|
||||
double precision , intent(in) :: st(N_states_diag, N)
|
||||
double precision , intent(inout) :: v0t(N_states_diag,dav_size)
|
||||
double precision , intent(inout) :: s0t(N_states_diag,dav_size)
|
||||
|
||||
integer :: i
|
||||
integer :: i, j, k
|
||||
|
||||
!DIR$ IVDEP
|
||||
do i=1,N
|
||||
v0(idx(i), :) += vt(:, i)
|
||||
s0(idx(i), :) += st(:, i)
|
||||
k = idx(i)
|
||||
!DIR$ IVDEP
|
||||
do j=1,N_states_diag
|
||||
v0t(j,k) = v0t(j,k) + vt(j,i)
|
||||
s0t(j,k) = s0t(j,k) + st(j,i)
|
||||
enddo
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
@ -210,8 +215,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
||||
|
||||
|
||||
allocate(idx(dav_size))
|
||||
allocate(vt(N_states, dav_size))
|
||||
allocate(st(N_states, dav_size))
|
||||
allocate(vt(N_states_diag, dav_size))
|
||||
allocate(st(N_states_diag, dav_size))
|
||||
|
||||
|
||||
do
|
||||
@ -221,7 +226,6 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
||||
|
||||
call davidson_process(blockb, blocke, N, idx, vt, st)
|
||||
|
||||
! reverse ?
|
||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||
call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
|
||||
end do
|
||||
@ -239,8 +243,8 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
|
||||
integer ,intent(in) :: blockb, blocke
|
||||
integer ,intent(in) :: N
|
||||
integer ,intent(in) :: idx(N)
|
||||
double precision ,intent(in) :: vt(N_states, N)
|
||||
double precision ,intent(in) :: st(N_states, N)
|
||||
double precision ,intent(in) :: vt(N_states_diag, N)
|
||||
double precision ,intent(in) :: st(N_states_diag, N)
|
||||
integer :: rc
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
|
||||
@ -255,11 +259,11 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
|
||||
rc = f77_zmq_send( zmq_socket_push, idx, 4*N, ZMQ_SNDMORE)
|
||||
if(rc /= 4*N) stop "davidson_push_results failed to push idx"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to push vt"
|
||||
rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states_diag* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push vt"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, st, 8*N_states* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to push st"
|
||||
rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||
if(rc /= 4) stop "davidson_push_results failed to push task_id"
|
||||
@ -276,8 +280,8 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
|
||||
integer ,intent(out) :: blockb, blocke
|
||||
integer ,intent(out) :: N
|
||||
integer ,intent(out) :: idx(dav_size)
|
||||
double precision ,intent(out) :: vt(N_states, dav_size)
|
||||
double precision ,intent(out) :: st(N_states, dav_size)
|
||||
double precision ,intent(out) :: vt(N_states_diag, dav_size)
|
||||
double precision ,intent(out) :: st(N_states_diag, dav_size)
|
||||
|
||||
integer :: rc
|
||||
|
||||
@ -293,11 +297,11 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
|
||||
rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
|
||||
if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states* N, 0)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to pull vt"
|
||||
rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states_diag* N, 0)
|
||||
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull vt"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states* N, 0)
|
||||
if(rc /= 8*N_states* N) stop "davidson_push_results failed to pull st"
|
||||
rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
|
||||
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||
if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
|
||||
@ -312,8 +316,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
|
||||
double precision ,intent(inout) :: v0(dav_size, N_states)
|
||||
double precision ,intent(inout) :: s0(dav_size, N_states)
|
||||
double precision ,intent(inout) :: v0(dav_size, N_states_diag)
|
||||
double precision ,intent(inout) :: s0(dav_size, N_states_diag)
|
||||
|
||||
integer :: more, task_id
|
||||
|
||||
@ -321,29 +325,31 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
||||
integer :: blockb, blocke
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:)
|
||||
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
|
||||
double precision , allocatable :: st(:,:)
|
||||
integer :: deleted
|
||||
logical, allocatable :: done(:)
|
||||
allocate(done(shortcut_(0,1)))
|
||||
deleted = 0
|
||||
done = .false.
|
||||
|
||||
allocate(idx(dav_size))
|
||||
allocate(vt(N_states, dav_size))
|
||||
allocate(st(N_states, dav_size))
|
||||
allocate(vt(N_states_diag, dav_size))
|
||||
allocate(st(N_states_diag, dav_size))
|
||||
allocate(v0t(N_states_diag, dav_size))
|
||||
allocate(s0t(N_states_diag, dav_size))
|
||||
|
||||
v0t = 00.d0
|
||||
s0t = 00.d0
|
||||
|
||||
more = 1
|
||||
|
||||
do while (more == 1)
|
||||
call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
|
||||
call davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
|
||||
! done(block) = .true.
|
||||
!DIR$ FORCEINLINE
|
||||
call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||
deleted += 1
|
||||
! print *, "DELETED", deleted, done
|
||||
end do
|
||||
! print *, "done collector"
|
||||
deallocate(idx,vt,st)
|
||||
|
||||
call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
|
||||
call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
|
||||
deallocate(v0t,s0t)
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -360,8 +366,8 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
|
||||
integer :: i
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
double precision , intent(inout) :: v0(dav_size, N_states)
|
||||
double precision , intent(inout) :: s0(dav_size, N_states)
|
||||
double precision , intent(inout) :: v0(dav_size, N_states_diag)
|
||||
double precision , intent(inout) :: s0(dav_size, N_states_diag)
|
||||
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
@ -393,7 +399,6 @@ end subroutine
|
||||
subroutine davidson_miniserver_run()
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR) context
|
||||
integer(ZMQ_PTR) responder
|
||||
character*(64) address
|
||||
character(len=:), allocatable :: buffer
|
||||
@ -402,8 +407,7 @@ subroutine davidson_miniserver_run()
|
||||
allocate (character(len=20) :: buffer)
|
||||
address = 'tcp://*:11223'
|
||||
|
||||
context = f77_zmq_ctx_new()
|
||||
responder = f77_zmq_socket(context, ZMQ_REP)
|
||||
responder = f77_zmq_socket(zmq_context, ZMQ_REP)
|
||||
rc = f77_zmq_bind(responder,address)
|
||||
|
||||
do
|
||||
@ -411,7 +415,7 @@ subroutine davidson_miniserver_run()
|
||||
if (buffer(1:rc) /= 'end') then
|
||||
rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
|
||||
rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE)
|
||||
rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states, 0)
|
||||
rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0)
|
||||
else
|
||||
rc = f77_zmq_send (responder, "end", 3, 0)
|
||||
exit
|
||||
@ -419,7 +423,6 @@ subroutine davidson_miniserver_run()
|
||||
enddo
|
||||
|
||||
rc = f77_zmq_close(responder)
|
||||
rc = f77_zmq_ctx_destroy(context)
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -427,21 +430,18 @@ subroutine davidson_miniserver_end()
|
||||
implicit none
|
||||
use f77_zmq
|
||||
|
||||
integer(ZMQ_PTR) context
|
||||
integer(ZMQ_PTR) requester
|
||||
character*(64) address
|
||||
integer rc
|
||||
character*(64) buf
|
||||
|
||||
address = trim(qp_run_address)//':11223'
|
||||
context = f77_zmq_ctx_new()
|
||||
requester = f77_zmq_socket(context, ZMQ_REQ)
|
||||
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
||||
rc = f77_zmq_connect(requester,address)
|
||||
|
||||
rc = f77_zmq_send(requester, "end", 3, 0)
|
||||
rc = f77_zmq_recv(requester, buf, 3, 0)
|
||||
rc = f77_zmq_close(requester)
|
||||
rc = f77_zmq_ctx_destroy(context)
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -449,7 +449,6 @@ subroutine davidson_miniserver_get()
|
||||
implicit none
|
||||
use f77_zmq
|
||||
|
||||
integer(ZMQ_PTR) context
|
||||
integer(ZMQ_PTR) requester
|
||||
character*(64) address
|
||||
character*(20) buffer
|
||||
@ -457,21 +456,17 @@ subroutine davidson_miniserver_get()
|
||||
|
||||
address = trim(qp_run_address)//':11223'
|
||||
|
||||
context = f77_zmq_ctx_new()
|
||||
requester = f77_zmq_socket(context, ZMQ_REQ)
|
||||
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
||||
rc = f77_zmq_connect(requester,address)
|
||||
|
||||
rc = f77_zmq_send(requester, "Hello", 5, 0)
|
||||
rc = f77_zmq_recv(requester, dav_size, 4, 0)
|
||||
TOUCH dav_size
|
||||
rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
|
||||
rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states, 0)
|
||||
rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
|
||||
TOUCH dav_det dav_ut
|
||||
|
||||
rc = f77_zmq_close(requester)
|
||||
rc = f77_zmq_ctx_destroy(context)
|
||||
|
||||
touch dav_det dav_ut
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -480,7 +475,7 @@ BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, dav_ut, (N_states, dav_size) ]
|
||||
BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -8,7 +8,7 @@ program davidson_slave
|
||||
double precision :: energy(N_states_diag)
|
||||
character*(64) :: state
|
||||
|
||||
! call provide_everything
|
||||
call provide_everything
|
||||
call switch_qp_run_to_master
|
||||
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
@ -35,6 +35,6 @@ program davidson_slave
|
||||
end do
|
||||
end
|
||||
|
||||
! subroutine provide_everything
|
||||
! PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states zmq_context
|
||||
! end subroutine
|
||||
subroutine provide_everything
|
||||
PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context
|
||||
end subroutine
|
||||
|
||||
@ -71,7 +71,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag : Number of states in which H is diagonalized
|
||||
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
!
|
||||
! iunit : Unit for the I/O
|
||||
!
|
||||
@ -89,24 +89,27 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
integer :: i,j,k,l,m
|
||||
logical :: converged
|
||||
|
||||
double precision, allocatable :: overlap(:,:)
|
||||
double precision :: u_dot_v, u_dot_u
|
||||
|
||||
integer, allocatable :: kl_pairs(:,:)
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), S(:,:,:)
|
||||
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:), s2(:)
|
||||
double precision, allocatable :: c(:), H_small(:,:)
|
||||
double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
|
||||
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(3,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2
|
||||
include 'constants.include.F'
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
|
||||
if (N_st_diag > sze) then
|
||||
stop 'error in Davidson : N_st_diag > sze'
|
||||
endif
|
||||
|
||||
PROVIDE nuclear_repulsion
|
||||
|
||||
@ -140,29 +143,31 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
integer, external :: align_double
|
||||
sze_8 = align_double(sze)
|
||||
|
||||
double precision :: delta
|
||||
|
||||
if (s2_eig) then
|
||||
delta = 1.d0
|
||||
else
|
||||
delta = 0.d0
|
||||
endif
|
||||
|
||||
allocate( &
|
||||
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
|
||||
W(sze_8,N_st_diag,davidson_sze_max), &
|
||||
U(sze_8,N_st_diag,davidson_sze_max), &
|
||||
W(sze_8,N_st_diag*davidson_sze_max), &
|
||||
U(sze_8,N_st_diag*davidson_sze_max), &
|
||||
R(sze_8,N_st_diag), &
|
||||
S(sze_8,N_st_diag,davidson_sze_max), &
|
||||
h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
|
||||
y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
|
||||
S(sze_8,N_st_diag*davidson_sze_max), &
|
||||
h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
residual_norm(N_st_diag), &
|
||||
overlap(N_st_diag,N_st_diag), &
|
||||
c(N_st_diag*davidson_sze_max), &
|
||||
H_small(N_st_diag,N_st_diag), &
|
||||
s2(N_st_diag), &
|
||||
s2(N_st_diag*davidson_sze_max), &
|
||||
lambda(N_st_diag*davidson_sze_max))
|
||||
|
||||
h = 0.d0
|
||||
s_ = 0.d0
|
||||
s_tmp = 0.d0
|
||||
c = 0.d0
|
||||
U = 0.d0
|
||||
S = 0.d0
|
||||
R = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
@ -174,16 +179,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
|
||||
converged = .False.
|
||||
|
||||
do k=1,N_st_diag
|
||||
do k=1,N_st
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
if (k > N_st) then
|
||||
do k=N_st+1,N_st_diag
|
||||
do i=1,sze
|
||||
double precision :: r1, r2
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
|
||||
enddo
|
||||
endif
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
@ -195,21 +201,25 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k,1) = u_in(i,k)
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do iter=1,davidson_sze_max-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------------
|
||||
|
||||
call H_S2_u_0_nstates(W(1,1,iter),S(1,1,iter),U(1,1,iter),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
|
||||
|
||||
call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
|
||||
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
@ -229,60 +239,104 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,1,iter), size(W,1), &
|
||||
0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
|
||||
0.d0, h(1,shift+1), size(h,1))
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
|
||||
0.d0, s_(1,shift+1), size(s_,1))
|
||||
|
||||
! Diagonalize h
|
||||
! -------------
|
||||
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
! Compute S2 for each eigenvector
|
||||
! -------------------------------
|
||||
|
||||
call dgemm('N','N',shift2,shift2,shift2, &
|
||||
1.d0, s_, size(s_,1), y, size(y,1), &
|
||||
0.d0, s_tmp, size(s_tmp,1))
|
||||
|
||||
call dgemm('T','N',shift2,shift2,shift2, &
|
||||
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
0.d0, s_, size(s_,1))
|
||||
|
||||
do k=1,shift2
|
||||
s2(k) = s_(k,k) + S_z2_Sz
|
||||
enddo
|
||||
|
||||
if (s2_eig) then
|
||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||
do k=1,shift2
|
||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||
enddo
|
||||
do k=1,shift2
|
||||
if (.not. state_ok(k)) then
|
||||
do l=k+1,shift2
|
||||
if (state_ok(l)) then
|
||||
call dswap(shift2, y(1,k), 1, y(1,l), 1)
|
||||
call dswap(1, s2(k), 1, s2(l), 1)
|
||||
call dswap(1, lambda(k), 1, lambda(l), 1)
|
||||
state_ok(k) = .True.
|
||||
state_ok(l) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) = 0.d0
|
||||
W(i,k,iter+1) = 0.d0
|
||||
S(i,k,iter+1) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
! do k=1,N_st_diag
|
||||
! do iter2=1,iter
|
||||
! do l=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
|
||||
! W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
|
||||
! enddo
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = 0.d0
|
||||
! W(i,shift2+k) = 0.d0
|
||||
! S(i,shift2+k) = 0.d0
|
||||
! enddo
|
||||
! do l=1,N_st_diag*iter
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
|
||||
! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
|
||||
! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
!
|
||||
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
|
||||
1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
|
||||
call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
|
||||
1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
|
||||
call dgemm('N','N',sze,N_st_diag,1, &
|
||||
1.d0, S, size(S,1), y, size(y,1)*size(y,2), 0.d0, S(1,1,iter+1), size(S,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
|
||||
|
||||
! Compute residual vector
|
||||
! -----------------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
s2(k) = u_dot_v(U(1,k,iter+1), S(1,k,iter+1), sze)
|
||||
enddo
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! print *, s2(k)
|
||||
! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
|
||||
! print *, s2(k)
|
||||
! print *, ''
|
||||
! pause
|
||||
! enddo
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
R(i,k) = (lambda(k) * U(i,k,iter+1) - W(i,k,iter+1) ) &
|
||||
* (1.d0 + s2(k) * U(i,k,iter+1) - S(i,k,iter+1) )
|
||||
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
|
||||
enddo
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(R(1,k),sze)
|
||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = s2(k)
|
||||
to_print(3,k) = residual_norm(k)
|
||||
if (residual_norm(k) > 1.e9) then
|
||||
stop 'Davidson failed'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
@ -297,7 +351,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
|
||||
U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -306,33 +360,31 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
|
||||
do k=1,N_st_diag
|
||||
|
||||
! do iter2=1,iter
|
||||
! do l=1,N_st_diag
|
||||
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
|
||||
! do l=1,N_st_diag*iter
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
|
||||
U(1,k,iter+1),1,0.d0,c,1)
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
|
||||
c,1,1.d0,U(1,k,iter+1),1)
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
!
|
||||
! do l=1,k-1
|
||||
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), &
|
||||
U(1,k,iter+1),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &
|
||||
c,1,1.d0,U(1,k,iter+1),1)
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
|
||||
call normalize( U(1,k,iter+1), sze )
|
||||
call normalize( U(1,shift2+k), sze )
|
||||
enddo
|
||||
|
||||
enddo
|
||||
@ -346,23 +398,19 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
|
||||
do k=1,N_st_diag
|
||||
energies(k) = lambda(k)
|
||||
do i=1,sze
|
||||
u_in(i,k) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! do iter2=1,iter
|
||||
! do l=1,N_st_diag
|
||||
! u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
|
||||
! do l=1,iter*N_st_diag
|
||||
! u_in(i,k) += U(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
|
||||
U, size(U,1), y, N_st_diag*davidson_sze_max, &
|
||||
0.d0, u_in, size(u_in,1))
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
|
||||
enddo
|
||||
|
||||
@ -377,10 +425,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, residual_norm, &
|
||||
U, overlap, &
|
||||
R, c, &
|
||||
U, &
|
||||
R, c, S, &
|
||||
h, &
|
||||
y, &
|
||||
y, s_, s_tmp, &
|
||||
lambda &
|
||||
)
|
||||
end
|
||||
|
||||
@ -55,12 +55,16 @@ END_PROVIDER
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
! call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
|
||||
! size(CI_eigenvectors,1), &
|
||||
! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
|
||||
!
|
||||
call davidson_diag_HS2(psi_det,CI_eigenvectors, &
|
||||
size(CI_eigenvectors,1),CI_electronic_energy, &
|
||||
N_det,N_states,N_states_diag,N_int,output_determinants)
|
||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
|
||||
|
||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
|
||||
N_states_diag,size(CI_eigenvectors,1))
|
||||
min(N_det,N_states_diag),size(CI_eigenvectors,1))
|
||||
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
@ -145,71 +149,6 @@ END_PROVIDER
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
|
||||
if( s2_eig.and.(N_states_diag > 1).and.(N_det >= N_states_diag) )then
|
||||
! Diagonalizing S^2 within the "n_states_diag" states found
|
||||
allocate(s2_eigvalues(N_states_diag), e_array(N_states_diag))
|
||||
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,N_det,size(psi_det,3), &
|
||||
size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
|
||||
|
||||
double precision, allocatable :: psi_coef_tmp(:,:)
|
||||
allocate(psi_coef_tmp(psi_det_size,N_states_diag))
|
||||
do j = 1, N_states_diag
|
||||
do i = 1, N_det
|
||||
psi_coef_tmp(i,j) = CI_eigenvectors(i,j)
|
||||
enddo
|
||||
enddo
|
||||
call u_0_H_u_0(e_array,psi_coef_tmp,n_det,psi_det,N_int,N_states_diag,psi_det_size)
|
||||
|
||||
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
|
||||
! closer to the "expected_s2" set as input
|
||||
|
||||
allocate(index_good_state_array(N_det),good_state_array(N_det))
|
||||
good_state_array = .False.
|
||||
i_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
|
||||
good_state_array(j) = .True.
|
||||
i_state +=1
|
||||
index_good_state_array(i_state) = j
|
||||
endif
|
||||
enddo
|
||||
! Sorting the i_state good states by energy
|
||||
allocate(iorder(i_state))
|
||||
do j = 1, i_state
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,j) = psi_coef_tmp(i,index_good_state_array(j))
|
||||
enddo
|
||||
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
|
||||
CI_electronic_energy(j) = e_array(j)
|
||||
iorder(j) = j
|
||||
enddo
|
||||
call dsort(e_array,iorder,i_state)
|
||||
do j = 1, i_state
|
||||
CI_electronic_energy(j) = e_array(j)
|
||||
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,j) = psi_coef_tmp(i,index_good_state_array(iorder(j)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Then setting the other states without any specific energy order
|
||||
i_other_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(good_state_array(j))cycle
|
||||
i_other_state +=1
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,i_state + i_other_state) = psi_coef_tmp(i,j)
|
||||
enddo
|
||||
CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
|
||||
CI_electronic_energy(i_state + i_other_state) = e_array(i_state + i_other_state)
|
||||
enddo
|
||||
deallocate(iorder,e_array,index_good_state_array,good_state_array,psi_coef_tmp)
|
||||
|
||||
deallocate(s2_eigvalues)
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine diagonalize_CI
|
||||
|
||||
@ -58,8 +58,8 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
integer, external :: align_double
|
||||
!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
|
||||
if(N_st /= N_states) stop "H_u_0_nstates N_st /= N_states"
|
||||
N_st_8 = N_states ! align_double(N_st)
|
||||
if(N_st /= N_states_diag) stop "H_u_0_nstates N_st /= N_states_diag"
|
||||
N_st_8 = N_states_diag ! align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
@ -214,7 +214,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
if(N_st /= N_states .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
|
||||
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
|
||||
N_st_8 = N_st !! align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
@ -249,7 +249,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
call davidson_init(handler)
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > 10000) then
|
||||
if(workload > 100000) then
|
||||
blocke = sh
|
||||
call davidson_add_task(handler, blocke, blockb)
|
||||
blockb = sh-1
|
||||
@ -257,13 +257,13 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
end if
|
||||
enddo
|
||||
|
||||
if(blockb) call davidson_add_task(handler, 1, blockb)
|
||||
|
||||
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
||||
call davidson_run(handler, v_0, s_0)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
@ -311,6 +311,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate (shortcut, sort_idx, sorted, version)
|
||||
end
|
||||
|
||||
|
||||
@ -21,9 +21,9 @@ use bitmasks
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), hf_bitmask(k,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
iand(not(cas_bitmask(k,2,l)), hf_bitmask(k,2)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
|
||||
@ -109,6 +109,42 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
|
||||
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_integrals_cache_min ]
|
||||
&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Min and max values of the AOs for which the integrals are in the cache
|
||||
END_DOC
|
||||
ao_integrals_cache_min = max(1,ao_num - 63)
|
||||
ao_integrals_cache_max = ao_num
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_integrals_cache, (ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cache of AO integrals for fast access
|
||||
END_DOC
|
||||
PROVIDE ao_bielec_integrals_in_map
|
||||
integer :: i,j,k,l
|
||||
integer(key_kind) :: idx
|
||||
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
|
||||
do l=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do k=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do j=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do i=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(ao_integrals_map,idx,ao_integrals_cache(i,j,k,l))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function get_ao_bielec_integral(i,j,k,l,map)
|
||||
use map_module
|
||||
@ -127,8 +163,20 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
|
||||
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
|
||||
tmp = 0.d0
|
||||
else
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
call map_get(map,idx,tmp)
|
||||
if ( (i >= ao_integrals_cache_min) .and. &
|
||||
(j >= ao_integrals_cache_min) .and. &
|
||||
(k >= ao_integrals_cache_min) .and. &
|
||||
(l >= ao_integrals_cache_min) .and. &
|
||||
(i <= ao_integrals_cache_max) .and. &
|
||||
(j <= ao_integrals_cache_max) .and. &
|
||||
(k <= ao_integrals_cache_max) .and. &
|
||||
(l <= ao_integrals_cache_max) ) then
|
||||
tmp = ao_integrals_cache(i,j,k,l)
|
||||
else
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
call map_get(map,idx,tmp)
|
||||
endif
|
||||
endif
|
||||
get_ao_bielec_integral = tmp
|
||||
end
|
||||
@ -155,16 +203,9 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
|
||||
return
|
||||
endif
|
||||
|
||||
double precision :: get_ao_bielec_integral
|
||||
do i=1,sze
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
|
||||
out_val(i) = 0.d0
|
||||
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
|
||||
out_val(i)=0.d0
|
||||
else
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,hash)
|
||||
call map_get(ao_integrals_map, hash, out_val(i))
|
||||
endif
|
||||
out_val(i) = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -276,6 +317,43 @@ subroutine insert_into_mo_integrals_map(n_integrals, &
|
||||
call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, mo_integrals_cache_min ]
|
||||
&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Min and max values of the MOs for which the integrals are in the cache
|
||||
END_DOC
|
||||
mo_integrals_cache_min = max(1,elec_alpha_num - 31)
|
||||
mo_integrals_cache_max = min(mo_tot_num,elec_alpha_num + 32)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cache of MO integrals for fast access
|
||||
END_DOC
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
integer :: i,j,k,l
|
||||
integer(key_kind) :: idx
|
||||
FREE ao_integrals_cache
|
||||
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
|
||||
do l=mo_integrals_cache_min,mo_integrals_cache_max
|
||||
do k=mo_integrals_cache_min,mo_integrals_cache_max
|
||||
do j=mo_integrals_cache_min,mo_integrals_cache_max
|
||||
do i=mo_integrals_cache_min,mo_integrals_cache_max
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(mo_integrals_map,idx,mo_integrals_cache(i,j,k,l))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
double precision function get_mo_bielec_integral(i,j,k,l,map)
|
||||
use map_module
|
||||
implicit none
|
||||
@ -287,11 +365,22 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(map,idx,tmp)
|
||||
get_mo_bielec_integral = dble(tmp)
|
||||
if ( (i >= mo_integrals_cache_min) .and. &
|
||||
(j >= mo_integrals_cache_min) .and. &
|
||||
(k >= mo_integrals_cache_min) .and. &
|
||||
(l >= mo_integrals_cache_min) .and. &
|
||||
(i <= mo_integrals_cache_max) .and. &
|
||||
(j <= mo_integrals_cache_max) .and. &
|
||||
(k <= mo_integrals_cache_max) .and. &
|
||||
(l <= mo_integrals_cache_max) ) then
|
||||
get_mo_bielec_integral = mo_integrals_cache(i,j,k,l)
|
||||
else
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(map,idx,tmp)
|
||||
get_mo_bielec_integral = dble(tmp)
|
||||
endif
|
||||
end
|
||||
|
||||
double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
|
||||
@ -306,14 +395,12 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
|
||||
double precision, external :: get_mo_bielec_integral
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,idx)
|
||||
!DIR$ FORCEINLINE
|
||||
call map_get(map,idx,tmp)
|
||||
get_mo_bielec_integral_schwartz = get_mo_bielec_integral(i,j,k,l,map)
|
||||
else
|
||||
tmp = 0.d0
|
||||
endif
|
||||
get_mo_bielec_integral_schwartz = dble(tmp)
|
||||
end
|
||||
|
||||
|
||||
@ -325,6 +412,7 @@ double precision function mo_bielec_integral(i,j,k,l)
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
!DIR$ FORCEINLINE
|
||||
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
return
|
||||
end
|
||||
|
||||
@ -131,8 +131,8 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
|
||||
integer :: i,j,k,l
|
||||
|
||||
if (read_ao_one_integrals) then
|
||||
call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
|
||||
size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
|
||||
call ezfio_get_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
|
||||
call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
|
||||
print *, 'AO kinetic integrals read from disk'
|
||||
else
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
@ -151,8 +151,7 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
if (write_ao_one_integrals) then
|
||||
call write_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
|
||||
size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
|
||||
call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
|
||||
print *, 'AO kinetic integrals written to disk'
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
@ -11,8 +11,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
|
||||
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
|
||||
|
||||
if (read_ao_one_integrals) then
|
||||
call read_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
|
||||
size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
|
||||
call ezfio_get_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
|
||||
print *, 'AO N-e integrals read from disk'
|
||||
else
|
||||
|
||||
@ -74,8 +73,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
|
||||
!$OMP END PARALLEL
|
||||
endif
|
||||
if (write_ao_one_integrals) then
|
||||
call write_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
|
||||
size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
|
||||
call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
|
||||
print *, 'AO N-e integrals written to disk'
|
||||
endif
|
||||
|
||||
|
||||
@ -53,6 +53,13 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
|
||||
!write(33,*) 'xxxLOCxxx'
|
||||
!write(33,*) 'pseudo_klocmax', pseudo_klocmax
|
||||
!write(33,*) 'pseudo_v_k_transp ', pseudo_v_k_transp
|
||||
!write(33,*) 'pseudo_n_k_transp ', pseudo_n_k_transp
|
||||
!write(33,*) 'pseudo_dz_k_transp', pseudo_dz_k_transp
|
||||
!write(33,*) 'xxxLOCxxx'
|
||||
|
||||
thread_num = 0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -102,6 +109,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
pseudo_n_k_transp (1,k), &
|
||||
pseudo_dz_k_transp(1,k), &
|
||||
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
! write(33,*) i,j,k
|
||||
! write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, &
|
||||
! Vloc(pseudo_klocmax, &
|
||||
! pseudo_v_k_transp (1,k), &
|
||||
! pseudo_n_k_transp (1,k), &
|
||||
! pseudo_dz_k_transp(1,k), &
|
||||
! A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
! write(33,*)
|
||||
|
||||
enddo
|
||||
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
|
||||
@ -123,7 +138,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -151,6 +165,13 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
thread_num = 0
|
||||
!write(34,*) 'xxxNONLOCxxx'
|
||||
!write(34,*) ' pseudo_lmax,pseudo_kmax', pseudo_lmax,pseudo_kmax
|
||||
!write(34,*) ' pseudo_v_kl_transp(1,0,k)', pseudo_v_kl_transp
|
||||
!write(34,*) ' pseudo_n_kl_transp(1,0,k)', pseudo_n_kl_transp
|
||||
!write(34,*) ' pseudo_dz_kl_transp(1,0,k)', pseudo_dz_kl_transp
|
||||
!write(34,*) 'xxxNONLOCxxx'
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
||||
@ -201,6 +222,15 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
pseudo_n_kl_transp(1,0,k), &
|
||||
pseudo_dz_kl_transp(1,0,k), &
|
||||
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
! write(34,*) i,j,k
|
||||
! write(34,*) &
|
||||
! A_center,power_A,alpha,B_center,power_B,beta,C_center, &
|
||||
! Vpseudo(pseudo_lmax,pseudo_kmax, &
|
||||
! pseudo_v_kl_transp(1,0,k), &
|
||||
! pseudo_n_kl_transp(1,0,k), &
|
||||
! pseudo_dz_kl_transp(1,0,k), &
|
||||
! A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
! write(34,*) ''
|
||||
enddo
|
||||
ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +&
|
||||
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
|
||||
@ -223,7 +253,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
|
||||
|
||||
@ -136,7 +136,7 @@ end
|
||||
|
||||
if(l.eq.2.and.m.eq.2)ylm_real=dsqrt(15.d0/16.d0/pi)*(xchap*xchap-ychap*ychap)
|
||||
if(l.eq.2.and.m.eq.1)ylm_real=dsqrt(15.d0/fourpi)*xchap*zchap
|
||||
if(l.eq.2.and.m.eq.0)ylm_real=dsqrt(5.d0/16.d0/pi)*(-xchap*xchap-ychap*ychap+2.d0*zchap*zchap)
|
||||
if(l.eq.2.and.m.eq.0)ylm_real=dsqrt(5.d0/16.d0/pi)*(2.d0*zchap*zchap-xchap*xchap-ychap*ychap)
|
||||
if(l.eq.2.and.m.eq.-1)ylm_real=dsqrt(15.d0/fourpi)*ychap*zchap
|
||||
if(l.eq.2.and.m.eq.-2)ylm_real=dsqrt(15.d0/fourpi)*xchap*ychap
|
||||
|
||||
@ -276,30 +276,16 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
|
||||
do k=1,kmax
|
||||
do l=0,lmax
|
||||
ktot=ntot+n_kl(k,l)
|
||||
if (v_kl(k,l) == 0.d0) cycle
|
||||
do m=-l,l
|
||||
prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
|
||||
if (prod == 0.d0) cycle
|
||||
prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
|
||||
|
||||
accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
|
||||
|
||||
if (prodp == 0.d0) cycle
|
||||
accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! do k=1,kmax
|
||||
! do l=0,lmax
|
||||
! ktot=ntot+n_kl(k,l)
|
||||
! do m=-l,l
|
||||
! prod =bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))*v_kl(k,l)
|
||||
! prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))*prod
|
||||
! if (dabs (prodp) < 1.d-15) then
|
||||
! cycle
|
||||
! endif
|
||||
!
|
||||
! accu=accu+prodp*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
|
||||
!
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
!=!=!=!=!
|
||||
! E n d !
|
||||
@ -386,14 +372,17 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
||||
enddo
|
||||
|
||||
do k3=0,n_a(3)
|
||||
if (array_coefs_A(k3,3) == 0.d0) cycle
|
||||
do k2=0,n_a(2)
|
||||
if (array_coefs_A(k2,2) == 0.d0) cycle
|
||||
do k1=0,n_a(1)
|
||||
if (array_coefs_A(k1,1) == 0.d0) cycle
|
||||
|
||||
do lambda=0,l+ntotA
|
||||
do mu=-lambda,lambda
|
||||
|
||||
prod=ylm(lambda,mu,theta_AC0,phi_AC0)*array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*array_I_A(mu,lambda,k1,k2,k3)
|
||||
|
||||
if (prod == 0.d0) cycle
|
||||
|
||||
do k3p=0,n_b(3)
|
||||
do k2p=0,n_b(2)
|
||||
@ -405,6 +394,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
||||
array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)* &
|
||||
array_I_B(mup,lambdap,k1p,k2p,k3p)
|
||||
|
||||
if (prodp == 0.d0) cycle
|
||||
do k=1,kmax
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_kl(k,l)
|
||||
accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,lambdap)
|
||||
@ -490,13 +480,18 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
||||
prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
|
||||
|
||||
do k3p=0,n_b(3)
|
||||
if (array_coefs_B(k3p,3) == 0.d0) cycle
|
||||
do k2p=0,n_b(2)
|
||||
if (array_coefs_B(k2p,2) == 0.d0) cycle
|
||||
do k1p=0,n_b(1)
|
||||
if (array_coefs_B(k1p,1) == 0.d0) cycle
|
||||
do lambdap=0,l+ntotB
|
||||
do mup=-lambdap,lambdap
|
||||
|
||||
prodp=prod*array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)*ylm(lambdap,mup,theta_BC0,phi_BC0)*array_I_B(mup,lambdap,k1p,k2p,k3p)
|
||||
|
||||
if (prodp == 0.d0) cycle
|
||||
|
||||
do k=1,kmax
|
||||
|
||||
ktot=ntotA+k1p+k2p+k3p+n_kl(k,l)
|
||||
@ -573,14 +568,20 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
||||
enddo
|
||||
|
||||
do k3=0,n_a(3)
|
||||
if (array_coefs_A(k3,3) == 0.d0) cycle
|
||||
do k2=0,n_a(2)
|
||||
if (array_coefs_A(k2,2) == 0.d0) cycle
|
||||
do k1=0,n_a(1)
|
||||
if (array_coefs_A(k1,1) == 0.d0) cycle
|
||||
do lambda=0,l+ntotA
|
||||
do mu=-lambda,lambda
|
||||
|
||||
prod=array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*ylm(lambda,mu,theta_AC0,phi_AC0)*array_I_A(mu,lambda,k1,k2,k3)
|
||||
if (prod == 0.d0) cycle
|
||||
prodp=prod*bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
|
||||
|
||||
if (prodp == 0.d0) cycle
|
||||
|
||||
do k=1,kmax
|
||||
ktot=k1+k2+k3+ntotB+n_kl(k,l)
|
||||
accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,0)
|
||||
@ -812,18 +813,22 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||
phi_DC0=datan2(d(2)/d2,d(1)/d2)
|
||||
|
||||
do k=1,klocmax
|
||||
if (v_k(k) == 0.d0) cycle
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
if (array_coefs(k1,k2,k3,k1p,k2p,k3p) == 0.d0) cycle
|
||||
do l=0,ntot
|
||||
do m=-l,l
|
||||
coef=ylm(l,m,theta_DC0,phi_DC0)
|
||||
if (coef == 0.d0) cycle
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
|
||||
if (array_R_loc(ktot,k,l) == 0.d0) cycle
|
||||
prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
|
||||
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
|
||||
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
|
||||
enddo
|
||||
enddo
|
||||
@ -864,18 +869,24 @@ double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm
|
||||
double precision sgn, sgnp
|
||||
pi=dacos(-1.d0)
|
||||
|
||||
bigI=0.d0
|
||||
if(mu.gt.0.and.m.gt.0)then
|
||||
sum=0.d0
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2== 0.d0) return
|
||||
sgn = 1.d0
|
||||
do k=0,mu/2
|
||||
do i=0,lambda-mu
|
||||
if (coef_pm(lambda,i+mu) == 0.d0) cycle
|
||||
sgnp = 1.d0
|
||||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -889,12 +900,16 @@ endif
|
||||
|
||||
if(mu.eq.0.and.m.eq.0)then
|
||||
factor1=dsqrt((2*lambda+1)/(4.d0*pi))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)/(4.d0*pi))
|
||||
if (factor2== 0.d0) return
|
||||
sum=0.d0
|
||||
do i=0,lambda
|
||||
do ip=0,l
|
||||
cylm=factor1*coef_pm(lambda,i)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=factor2*coef_pm(l,ip)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(k1,k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
@ -904,14 +919,18 @@ endif
|
||||
|
||||
if(mu.eq.0.and.m.gt.0)then
|
||||
factor1=dsqrt((2*lambda+1)/(4.d0*pi))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2== 0.d0) return
|
||||
sum=0.d0
|
||||
do i=0,lambda
|
||||
sgnp = 1.d0
|
||||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
cylm=factor1*coef_pm(lambda,i)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -924,13 +943,18 @@ endif
|
||||
if(mu.gt.0.and.m.eq.0)then
|
||||
sum=0.d0
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)/(4.d0*pi))
|
||||
if (factor2== 0.d0) return
|
||||
sgn = 1.d0
|
||||
do k=0,mu/2
|
||||
do i=0,lambda-mu
|
||||
if (coef_pm(lambda,i+mu) == 0.d0) cycle
|
||||
do ip=0,l
|
||||
cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=factor2*coef_pm(l,ip)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
|
||||
enddo
|
||||
enddo
|
||||
@ -944,16 +968,22 @@ if(mu.lt.0.and.m.lt.0)then
|
||||
mu=-mu
|
||||
m=-m
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2== 0.d0) return
|
||||
sum=0.d0
|
||||
sgn = 1.d0
|
||||
do k=0,(mu-1)/2
|
||||
do i=0,lambda-mu
|
||||
if (coef_pm(lambda,i+mu) == 0.d0) cycle
|
||||
sgnp = 1.d0
|
||||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
if (coef_pm(l,ip+m) == 0.d0) cycle
|
||||
cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -970,14 +1000,18 @@ endif
|
||||
if(mu.eq.0.and.m.lt.0)then
|
||||
m=-m
|
||||
factor1=dsqrt((2*lambda+1)/(4.d0*pi))
|
||||
if (factor1 == 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2 == 0.d0) return
|
||||
sum=0.d0
|
||||
do i=0,lambda
|
||||
sgnp = 1.d0
|
||||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
cylm=factor1*coef_pm(lambda,i)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -992,13 +1026,17 @@ if(mu.lt.0.and.m.eq.0)then
|
||||
sum=0.d0
|
||||
mu=-mu
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)/(4.d0*pi))
|
||||
if (factor2== 0.d0) return
|
||||
sgn = 1.d0
|
||||
do k=0,(mu-1)/2
|
||||
do i=0,lambda-mu
|
||||
do ip=0,l
|
||||
cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=factor2*coef_pm(l,ip)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
@ -1012,16 +1050,22 @@ endif
|
||||
if(mu.gt.0.and.m.lt.0)then
|
||||
sum=0.d0
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2== 0.d0) return
|
||||
m=-m
|
||||
sgn=1.d0
|
||||
do k=0,mu/2
|
||||
do i=0,lambda-mu
|
||||
if (coef_pm(lambda,i+mu) == 0.d0) cycle
|
||||
sgnp=1.d0
|
||||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
if (coef_pm(l,ip+m) == 0.d0) cycle
|
||||
cylm =sgn *factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -1037,16 +1081,22 @@ endif
|
||||
if(mu.lt.0.and.m.gt.0)then
|
||||
mu=-mu
|
||||
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
|
||||
if (factor1== 0.d0) return
|
||||
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
|
||||
if (factor2== 0.d0) return
|
||||
sum=0.d0
|
||||
sgn = 1.d0
|
||||
do k=0,(mu-1)/2
|
||||
do i=0,lambda-mu
|
||||
if (coef_pm(lambda,i+mu) == 0.d0) cycle
|
||||
sgnp = 1.d0
|
||||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
if (coef_pm(l,ip+m) == 0.d0) cycle
|
||||
cylm=sgn*factor1 *binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
if (cylm == 0.d0) cycle
|
||||
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
if (cylmp == 0.d0) cycle
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
sgnp = -sgnp
|
||||
@ -1544,7 +1594,7 @@ end
|
||||
r=(i-1)*dr
|
||||
x1=delta1*r
|
||||
x2=delta2*r
|
||||
sum=sum+dr*r**(n+2)*dexp(-cc*r**2)*bessel_mod(x1,lambda)*bessel_mod(x2,lambdap)
|
||||
sum=sum+dr*r**(n+2)*dexp(-cc*r*r)*bessel_mod(x1,lambda)*bessel_mod(x2,lambdap)
|
||||
enddo
|
||||
bigR=sum*factor
|
||||
end
|
||||
@ -1569,8 +1619,8 @@ end
|
||||
return
|
||||
endif
|
||||
if(n.eq.0)a=dsinh(x)/x
|
||||
if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/x**2
|
||||
if(n.ge.2)a=bessel_mod_recur(n-2,x)-(2*n-1)/x*bessel_mod_recur(n-1,x)
|
||||
if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/(x*x)
|
||||
if(n.ge.2)a=bessel_mod_recur(n-2,x)-(n+n-1)/x*bessel_mod_recur(n-1,x)
|
||||
end
|
||||
|
||||
double precision function bessel_mod_exp(n,x)
|
||||
@ -1579,8 +1629,8 @@ end
|
||||
double precision x,coef,accu,fact,dble_fact
|
||||
accu=0.d0
|
||||
do k=0,10
|
||||
coef=1.d0/fact(k)/dble_fact(2*(n+k)+1)
|
||||
accu=accu+(x**2/2.d0)**k*coef
|
||||
coef=1.d0/(fact(k)*dble_fact(2*(n+k)+1))
|
||||
accu=accu+(0.5d0*x*x)**k*coef
|
||||
enddo
|
||||
bessel_mod_exp=x**n*accu
|
||||
end
|
||||
@ -1778,15 +1828,15 @@ end
|
||||
|
||||
double precision function coef_nk(n,k)
|
||||
implicit none
|
||||
integer n,k, ISHFT
|
||||
integer n,k
|
||||
|
||||
double precision gam,dble_fact,fact
|
||||
|
||||
if (k<0) stop 'pseudopot.f90 : coef_nk'
|
||||
if (k>63) stop 'pseudopot.f90 : coef_nk'
|
||||
gam=dble_fact(n+n+k+k+1)
|
||||
|
||||
! coef_nk=1.d0/(dble(ISHFT(1,k))*fact(k)*gam)
|
||||
|
||||
coef_nk=1.d0/(2.d0**k*fact(k)*gam)
|
||||
! coef_nk=1.d0/(2.d0**k*fact(k)*gam)
|
||||
coef_nk=1.d0/(dble(ibset(0_8,k))*fact(k)*gam)
|
||||
|
||||
return
|
||||
|
||||
@ -1811,11 +1861,11 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
double precision :: s_q_0, s_q_k, s_0_0, a_over_b_square
|
||||
double precision :: int_prod_bessel_loc
|
||||
double precision :: inverses(0:300)
|
||||
double precision :: two_qkmp1, qk
|
||||
double precision :: two_qkmp1, qk, mk, nk
|
||||
|
||||
logical done
|
||||
|
||||
u=(a+b)/(2.d0*dsqrt(gam))
|
||||
u=(a+b)*0.5d0/dsqrt(gam)
|
||||
freal=dexp(-arg)
|
||||
|
||||
if(a.eq.0.d0.and.b.eq.0.d0)then
|
||||
@ -1859,6 +1909,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
s_q_0 = s_0_0
|
||||
|
||||
|
||||
mk = dble(m)
|
||||
! Loop over q for the convergence of the sequence
|
||||
do while (.not.done)
|
||||
|
||||
@ -1870,10 +1921,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
stop 'pseudopot.f90 : q > 300'
|
||||
endif
|
||||
|
||||
two_qkmp1 = dble(2*(q+m)+1)
|
||||
qk = dble(q)
|
||||
two_qkmp1 = 2.d0*(qk+mk)+1.d0
|
||||
do k=0,q-1
|
||||
s_q_k = ( two_qkmp1*qk*inverses(k) ) * s_q_k
|
||||
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
|
||||
sum=sum+s_q_k
|
||||
two_qkmp1 = two_qkmp1-2.d0
|
||||
qk = qk-1.d0
|
||||
|
||||
78
src/Utils/transpose.irp.f
Normal file
78
src/Utils/transpose.irp.f
Normal file
@ -0,0 +1,78 @@
|
||||
!DIR$ attributes forceinline :: transpose
|
||||
recursive subroutine transpose(A,LDA,B,LDB,d1,d2)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transpose input matrix A into output matrix B
|
||||
END_DOC
|
||||
integer, intent(in) :: d1, d2, LDA, LDB
|
||||
real, intent(in) :: A(LDA,d2)
|
||||
real, intent(out) :: B(LDB,d1)
|
||||
|
||||
integer :: i,j,k, mod_align
|
||||
if ( d2 < 32 ) then
|
||||
do j=1,d1
|
||||
!DIR$ LOOP COUNT (16)
|
||||
do i=1,d2
|
||||
B(i,j ) = A(j ,i)
|
||||
enddo
|
||||
enddo
|
||||
return
|
||||
else if (d1 > d2) then
|
||||
!DIR$ forceinline
|
||||
k=d1/2
|
||||
!DIR$ forceinline recursive
|
||||
call transpose(A(1,1),LDA,B(1,1),LDB,k,d2)
|
||||
!DIR$ forceinline recursive
|
||||
call transpose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
|
||||
return
|
||||
else
|
||||
!DIR$ forceinline
|
||||
k=d2/2
|
||||
!DIR$ forceinline recursive
|
||||
call transpose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
|
||||
!DIR$ forceinline recursive
|
||||
call transpose(A(1,1),LDA,B(1,1),LDB,d1,k)
|
||||
return
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
!DIR$ attributes forceinline :: dtranspose
|
||||
recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transpose input matrix A into output matrix B
|
||||
END_DOC
|
||||
integer, intent(in) :: d1, d2, LDA, LDB
|
||||
double precision, intent(in) :: A(LDA,d2)
|
||||
double precision, intent(out) :: B(LDB,d1)
|
||||
|
||||
integer :: i,j,k, mod_align
|
||||
if ( d2 < 32 ) then
|
||||
do j=1,d1
|
||||
!DIR$ LOOP COUNT (16)
|
||||
do i=1,d2
|
||||
B(i,j ) = A(j ,i)
|
||||
enddo
|
||||
enddo
|
||||
return
|
||||
else if (d1 > d2) then
|
||||
!DIR$ forceinline
|
||||
k=d1/2
|
||||
!DIR$ forceinline recursive
|
||||
call dtranspose(A(1,1),LDA,B(1,1),LDB,k,d2)
|
||||
!DIR$ forceinline recursive
|
||||
call dtranspose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
|
||||
return
|
||||
else
|
||||
!DIR$ forceinline
|
||||
k=d2/2
|
||||
!DIR$ forceinline recursive
|
||||
call dtranspose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
|
||||
!DIR$ forceinline recursive
|
||||
call dtranspose(A(1,1),LDA,B(1,1),LDB,d1,k)
|
||||
return
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
@ -84,10 +84,8 @@ double precision function fact(n)
|
||||
memo(i) = memo(i-1)*dble(i)
|
||||
enddo
|
||||
memomax = min(n,100)
|
||||
fact = memo(memomax)
|
||||
do i=101,n
|
||||
fact = fact*dble(i)
|
||||
enddo
|
||||
double precision :: logfact
|
||||
fact = dexp(logfact(n))
|
||||
end function
|
||||
|
||||
double precision function logfact(n)
|
||||
@ -158,18 +156,41 @@ double precision function dble_fact_even(n) result(fact2)
|
||||
! n!!
|
||||
END_DOC
|
||||
integer :: n,k
|
||||
double precision, save :: memo(1:100)
|
||||
integer, save :: memomax = 2
|
||||
double precision, save :: memo(0:100)
|
||||
integer, save :: memomax = 0
|
||||
double precision :: prod
|
||||
|
||||
ASSERT (iand(n,1) /= 1)
|
||||
|
||||
prod=1.d0
|
||||
do k=2,n,2
|
||||
prod=prod*dfloat(k)
|
||||
! prod=1.d0
|
||||
! do k=2,n,2
|
||||
! prod=prod*dfloat(k)
|
||||
! enddo
|
||||
! fact2=prod
|
||||
! return
|
||||
!
|
||||
if (n <= memomax) then
|
||||
if (n < 2) then
|
||||
fact2 = 1.d0
|
||||
else
|
||||
fact2 = memo(n)
|
||||
endif
|
||||
return
|
||||
endif
|
||||
|
||||
integer :: i
|
||||
memo(0)=1.d0
|
||||
memo(1)=1.d0
|
||||
do i=memomax+2,min(n,100),2
|
||||
memo(i) = memo(i-2)* dble(i)
|
||||
enddo
|
||||
fact2=prod
|
||||
return
|
||||
memomax = min(n,100)
|
||||
fact2 = memo(memomax)
|
||||
|
||||
if (n > 100) then
|
||||
double precision :: dble_logfact
|
||||
fact2 = dexp(dble_logfact(n))
|
||||
endif
|
||||
|
||||
end function
|
||||
|
||||
|
||||
@ -473,6 +473,11 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
|
||||
integer :: rc
|
||||
character*(8), external :: zmq_port
|
||||
|
||||
rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4)
|
||||
if (rc /= 0) then
|
||||
stop 'Unable to set ZMQ_LINGER on push socket'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_close(zmq_socket_push)
|
||||
if (rc /= 0) then
|
||||
print *, 'f77_zmq_close(zmq_socket_push)'
|
||||
@ -794,12 +799,6 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
character*(8), external :: zmq_port
|
||||
integer :: rc
|
||||
|
||||
rc = f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
|
||||
! if (rc /= 0) then
|
||||
! print *, 'f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//'':''//trim(zmq_port(0)))'
|
||||
! stop 'error'
|
||||
! endif
|
||||
|
||||
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,1000,4)
|
||||
if (rc /= 0) then
|
||||
stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
|
||||
@ -907,3 +906,37 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine wait_for_states(state_wait,state,n)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Wait for the ZMQ state to be ready
|
||||
END_DOC
|
||||
integer, intent(in) :: n
|
||||
character*(64), intent(in) :: state_wait(n)
|
||||
character*(64), intent(out) :: state
|
||||
integer(ZMQ_PTR) :: zmq_socket_sub
|
||||
integer(ZMQ_PTR), external :: new_zmq_sub_socket
|
||||
integer :: rc, i
|
||||
logical :: condition
|
||||
|
||||
zmq_socket_sub = new_zmq_sub_socket()
|
||||
state = 'Waiting'
|
||||
condition = .True.
|
||||
do while (condition)
|
||||
rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
|
||||
if (rc > 0) then
|
||||
state = trim(state(1:rc))
|
||||
else
|
||||
print *, 'Timeout reached. Stopping'
|
||||
state = "Stopped"
|
||||
endif
|
||||
condition = trim(state) /= 'Stopped'
|
||||
do i=1,n
|
||||
condition = condition .and. (trim(state) /= trim(state_wait(i)))
|
||||
enddo
|
||||
end do
|
||||
call end_zmq_sub_socket(zmq_socket_sub)
|
||||
end
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user