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https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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099645e3fb
@ -224,14 +224,18 @@ def write_ezfio(res, filename):
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exponent += [p.expo for p in b.prim]
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ang_mom.append(str.count(s, "z"))
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shell_prim_num.append(len(b.prim))
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shell_index += [nshell_tot+1] * len(b.prim)
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shell_index += [nshell_tot] * len(b.prim)
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shell_num = len(ang_mom)
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assert(shell_index[0] = 1)
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assert(shell_index[-1] = shell_num)
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# ~#~#~#~#~ #
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# W r i t e #
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# ~#~#~#~#~ #
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ezfio.set_basis_basis("Read from ResultsFile")
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ezfio.set_basis_shell_num(len(ang_mom))
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ezfio.set_basis_shell_num(shell_num)
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ezfio.set_basis_basis_nucleus_index(nucl_index)
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ezfio.set_basis_prim_num(len(coefficient))
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@ -26,8 +26,7 @@ let of_string = function
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| "J" | "j" -> J
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| "K" | "k" -> K
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| "L" | "l" -> L
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| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L,
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not "^x^"."))
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| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L, not "^x^"."))
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let of_char = function
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| 'S' | 's' -> S
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@ -17,7 +17,7 @@ let read in_channel at_number =
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(** Find an element in the basis set file *)
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let find in_channel element =
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seek_in in_channel 0;
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let element_read = ref Element.X in
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let element_read = ref Element.Og in
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while !element_read <> element
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do
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let buffer = input_line in_channel in
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@ -20,7 +20,7 @@ type t = X
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let of_string x =
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match (String.capitalize_ascii (String.lowercase_ascii x)) with
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| "X" | "Dummy" -> X
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| "X" | "Ghost" -> X
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| "H" | "Hydrogen" -> H
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| "He" | "Helium" -> He
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| "Li" | "Lithium" -> Li
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@ -265,7 +265,7 @@ let to_string = function
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let to_long_string = function
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| X -> "Dummy"
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| X -> "Ghost"
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| H -> "Hydrogen"
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| He -> "Helium"
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| Li -> "Lithium"
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@ -6,8 +6,8 @@ type element =
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| Element of Element.t
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| Int_elem of (Nucl_number.t * Element.t)
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(** Handle dummy atoms placed on bonds *)
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let dummy_centers ~threshold ~molecule ~nuclei =
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(** Handle ghost atoms placed on bonds *)
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let ghost_centers ~threshold ~molecule ~nuclei =
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let d =
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Molecule.distance_matrix molecule
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in
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@ -68,11 +68,11 @@ let run ?o b au c d m p cart xyz_file =
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(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
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~multiplicity:(Multiplicity.of_int m) )
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in
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let dummy =
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dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
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let ghost =
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ghost_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
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in
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let nuclei =
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molecule.Molecule.nuclei @ dummy
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molecule.Molecule.nuclei @ ghost
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in
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@ -145,8 +145,6 @@ let run ?o b au c d m p cart xyz_file =
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| i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k)
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| _ -> failwith "Expected format is int,Element:basis"
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in Int_elem result
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and basis =
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String.lowercase_ascii basis
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in
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let key =
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match elem with
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@ -313,7 +311,7 @@ let run ?o b au c d m p cart xyz_file =
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}
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in
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let nuclei =
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molecule.Molecule.nuclei @ dummy
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molecule.Molecule.nuclei @ ghost
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in
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@ -491,11 +489,7 @@ let run ?o b au c d m p cart xyz_file =
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|> List.rev
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|> list_map (fun (x,i) ->
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try
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let e =
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match x.Atom.element with
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| Element.X -> Element.H
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| e -> e
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in
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let e = x.Atom.element in
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let key =
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Int_elem (i,x.Atom.element)
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in
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@ -507,9 +501,15 @@ let run ?o b au c d m p cart xyz_file =
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in
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try
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Basis.read_element (basis_channel key) i e
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with Not_found ->
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failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
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(Element.to_string x.Atom.element) )
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with _ ->
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try
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if e = Element.X then
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Basis.read_element (basis_channel key) i (Element.H)
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else
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raise Not_found
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with Not_found ->
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failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
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(Element.to_string x.Atom.element) )
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with
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| End_of_file -> failwith
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("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
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@ -710,9 +710,9 @@ If a file with the same name as the basis set exists, this file will be read. O
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
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{ opt=Optional ; short='d'; long="dummy";
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{ opt=Optional ; short='g'; long="ghost";
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arg=With_arg "<float>";
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doc="Add dummy atoms. x * (covalent radii of the atoms)."} ;
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doc="Add ghost atoms. x * (covalent radii of the atoms)."} ;
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{ opt=Optional ; short='m'; long="multiplicity";
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arg=With_arg "<int>";
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@ -756,8 +756,8 @@ If a file with the same name as the basis set exists, this file will be read. O
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int_of_string x )
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in
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let dummy =
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match Command_line.get "dummy" with
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let ghost =
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match Command_line.get "ghost" with
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| None -> 0.
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| Some x -> float_of_string x
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in
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@ -782,7 +782,7 @@ If a file with the same name as the basis set exists, this file will be read. O
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| x::_ -> x
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in
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run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
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run ?o:output basis au charge ghost multiplicity pseudo cart xyz_filename
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)
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with
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(* | Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt *)
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@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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if (N_det > 100000 ) then
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call run_pt2_slave_large(thread,iproc,energy)
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else
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call run_pt2_slave_small(thread,iproc,energy)
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endif
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call run_pt2_slave_large(thread,iproc,energy)
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! if (N_det > 100000 ) then
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! call run_pt2_slave_large(thread,iproc,energy)
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! else
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! call run_pt2_slave_small(thread,iproc,energy)
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! endif
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end
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subroutine run_pt2_slave_small(thread,iproc,energy)
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@ -178,15 +179,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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type(pt2_type) :: pt2_data
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integer :: n_tasks, k, N
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integer :: i_generator, subset
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integer :: ifirst
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integer :: bsize ! Size of selection buffers
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logical :: sending
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double precision :: time_shift
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PROVIDE global_selection_buffer global_selection_buffer_lock
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call random_number(time_shift)
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time_shift = time_shift*15.d0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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@ -198,15 +196,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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zmq_socket_push = new_zmq_push_socket(thread)
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ifirst = 0
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b%N = 0
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buffer_ready = .False.
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n_tasks = 1
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sending = .False.
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done = .False.
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double precision :: time0, time1
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call wall_time(time0)
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time0 = time0+time_shift
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do while (.not.done)
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integer, external :: get_tasks_from_taskserver
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@ -233,28 +229,29 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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ASSERT (b%N == bsize)
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endif
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double precision :: time0, time1
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call wall_time(time0)
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call pt2_alloc(pt2_data,N_states)
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b%cur = 0
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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call wall_time(time1)
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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done = .true.
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endif
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call sort_selection_buffer(b)
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call wall_time(time1)
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! if (time1-time0 > 15.d0) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call wall_time(time0)
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! endif
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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if ( iproc == 1 .or. i_generator < 100 .or. done) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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if (ifirst /= 0 ) then
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b%cur=0
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else
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ifirst = 1
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endif
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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global_selection_buffer%cur = 0
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@ -5,19 +5,22 @@ subroutine run_selection_slave(thread, iproc, energy)
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implicit none
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double precision, intent(in) :: energy(N_states)
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integer, intent(in) :: thread, iproc
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double precision, intent(in) :: energy(N_states)
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integer, intent(in) :: thread, iproc
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integer :: rc, i
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integer :: rc, i
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integer :: worker_id, task_id(1), ctask, ltask
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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type(selection_buffer) :: buf, buf2
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type(pt2_type) :: pt2_data
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logical :: done, buffer_ready
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integer :: worker_id, task_id(1), ctask, ltask
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character*(512) :: task
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: buf, buf2
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logical :: done, buffer_ready
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type(pt2_type) :: pt2_data
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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@ -64,7 +67,7 @@ subroutine run_selection_slave(thread, iproc, energy)
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stop '-1'
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end if
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end if
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call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
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call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
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endif
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integer, external :: task_done_to_taskserver
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@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
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integer, external :: omp_get_thread_num
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type(pt2_type), intent(inout) :: pt2_data
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PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
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! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
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N = max(N_in,1)
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N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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@ -61,7 +61,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
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ipos=1
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task = ' '
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do i= 1, N_det_generators
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do j=1,pt2_F(i)
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write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
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@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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type(pt2_type) :: pt2_data
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integer :: n_tasks, k, N
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integer :: i_generator, subset
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integer :: ifirst
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integer :: bsize ! Size of selection buffers
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logical :: sending
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@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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zmq_socket_push = new_zmq_push_socket(thread)
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ifirst = 0
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b%N = 0
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buffer_ready = .False.
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n_tasks = 1
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@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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if (ifirst /= 0 ) then
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b%cur=0
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else
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ifirst = 1
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endif
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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call omp_set_lock(global_selection_buffer_lock)
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@ -65,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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stop '-1'
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end if
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end if
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call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
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call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
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endif
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integer, external :: task_done_to_taskserver
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|
@ -20,4 +20,5 @@ subroutine routine
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call diagonalize_CI
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print*,'N_det = ',N_det
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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call print_mol_properties
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end
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|
@ -14,5 +14,6 @@ end
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subroutine run
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implicit none
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print *, psi_energy + nuclear_repulsion
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call print_mol_properties
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print *, psi_energy + nuclear_repulsion
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end
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|
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Block a user