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Improved qp_edit

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This commit is contained in:
Anthony Scemama 2014-11-27 23:05:26 +01:00
parent a6fa9b1fb6
commit 0b40cf663a
15 changed files with 206 additions and 129 deletions
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2
data/ezfio_defaults
View File

@ -18,7 +18,7 @@ cis_dressed
determinants
n_states 1
n_states_diag determinants_n_states
n_det_max_jacobi 5000
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False

24
ocaml/Input_ao_basis.ml
View File

@ -14,7 +14,7 @@ module Ao_basis : sig
ao_expo : AO_expo.t array;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val to_string : t -> string
val to_md5 : t -> MD5.t
val to_rst : t -> Rst_string.t
@ -93,15 +93,19 @@ end = struct
;;
let read () =
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
ao_prim_num = read_ao_prim_num ();
ao_prim_num_max = read_ao_prim_num_max ();
ao_nucl = read_ao_nucl ();
ao_power = read_ao_power ();
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
}
if (Ezfio.has_ao_basis_ao_basis ()) then
Some
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
ao_prim_num = read_ao_prim_num ();
ao_prim_num_max = read_ao_prim_num_max ();
ao_nucl = read_ao_nucl ();
ao_power = read_ao_power ();
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
}
else
None
;;
let to_long_basis b =

4
ocaml/Input_bi_integrals.ml
View File

@ -13,7 +13,7 @@ module Bielec_integrals : sig
direct : bool;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -150,7 +150,7 @@ end = struct
if (result.read_mo_integrals &&
result.write_mo_integrals) then
failwith "Read and Write MO integrals are both true.";
result
Some result
;;
let write b =

16
ocaml/Input_bitmasks.ml
View File

@ -10,7 +10,7 @@ module Bitmasks : sig
generators : int64 array;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val to_string : t -> string
end = struct
type t =
@ -77,11 +77,15 @@ end = struct
;;
let read () =
{ n_int = read_n_int ();
bit_kind = read_bit_kind ();
n_mask_gen = read_n_mask_gen ();
generators = read_generators ();
}
if (Ezfio.has_mo_basis_mo_tot_num ()) then
Some
{ n_int = read_n_int ();
bit_kind = read_bit_kind ();
n_mask_gen = read_n_mask_gen ();
generators = read_generators ();
}
else
None
;;
let to_string b =

3
ocaml/Input_cis.ml
View File

@ -12,7 +12,7 @@ module Cis_dressed : sig
en_2_2 : bool;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option
@ -86,6 +86,7 @@ end = struct
;;
let read () =
Some
{ n_state_cis = read_n_state_cis ();
n_core_cis = read_n_core_cis ();
n_act_cis = read_n_act_cis ();

3
ocaml/Input_cisd_sc2.ml
View File

@ -9,7 +9,7 @@ module Cisd_sc2 : sig
do_pt2_end : bool;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -71,6 +71,7 @@ end = struct
let read () =
Some
{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
pt2_max = read_pt2_max ();
do_pt2_end = read_do_pt2_end ();

36
ocaml/Input_determinants.ml
View File

@ -19,7 +19,7 @@ module Determinants : sig
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
} with sexp
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -311,21 +311,25 @@ end = struct
let read () =
{ n_int = read_n_int () ;
bit_kind = read_bit_kind () ;
mo_label = read_mo_label () ;
n_det = read_n_det () ;
n_states = read_n_states () ;
n_states_diag = read_n_states_diag () ;
n_det_max_jacobi = read_n_det_max_jacobi () ;
threshold_generators = read_threshold_generators () ;
threshold_selectors = read_threshold_selectors () ;
read_wf = read_read_wf () ;
expected_s2 = read_expected_s2 () ;
s2_eig = read_s2_eig () ;
psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ;
}
if (Ezfio.has_mo_basis_mo_tot_num ()) then
Some
{ n_int = read_n_int () ;
bit_kind = read_bit_kind () ;
mo_label = read_mo_label () ;
n_det = read_n_det () ;
n_states = read_n_states () ;
n_states_diag = read_n_states_diag () ;
n_det_max_jacobi = read_n_det_max_jacobi () ;
threshold_generators = read_threshold_generators () ;
threshold_selectors = read_threshold_selectors () ;
read_wf = read_read_wf () ;
expected_s2 = read_expected_s2 () ;
s2_eig = read_s2_eig () ;
psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ;
}
else
None
;;
let write { n_int ;

12
ocaml/Input_electrons.ml
View File

@ -8,7 +8,7 @@ module Electrons : sig
elec_beta_num : Elec_beta_number.t;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val read_elec_num : unit -> Elec_number.t
val to_string : t -> string
@ -53,9 +53,13 @@ end = struct
let read () =
{ elec_alpha_num = read_elec_alpha_num ();
elec_beta_num = read_elec_beta_num ();
}
if (Ezfio.has_electrons_elec_alpha_num ()) then
Some
{ elec_alpha_num = read_elec_alpha_num ();
elec_beta_num = read_elec_beta_num ();
}
else
None
;;
let write { elec_alpha_num ; elec_beta_num } =

9
ocaml/Input_full_ci.ml
View File

@ -9,7 +9,7 @@ module Full_ci : sig
do_pt2_end : bool;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t-> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -69,9 +69,10 @@ end = struct
let read () =
{ n_det_max_fci = read_n_det_max_fci ();
pt2_max = read_pt2_max ();
do_pt2_end = read_do_pt2_end ();
Some
{ n_det_max_fci = read_n_det_max_fci ();
pt2_max = read_pt2_max ();
do_pt2_end = read_do_pt2_end ();
}
;;

3
ocaml/Input_hartree_fock.ml
View File

@ -8,7 +8,7 @@ module Hartree_fock : sig
thresh_scf : Threshold.t;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -54,6 +54,7 @@ end = struct
let read () =
Some
{ n_it_scf_max = read_n_it_scf_max ();
thresh_scf = read_thresh_scf ();
}

16
ocaml/Input_mo_basis.ml
View File

@ -10,7 +10,7 @@ module Mo_basis : sig
mo_coef : (MO_coef.t array) array;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val to_string : t -> string
val to_rst : t -> Rst_string.t
end = struct
@ -68,11 +68,15 @@ end = struct
;;
let read () =
{ mo_tot_num = read_mo_tot_num ();
mo_label = read_mo_label () ;
mo_occ = read_mo_occ ();
mo_coef = read_mo_coef ();
}
if (Ezfio.has_mo_basis_mo_tot_num ()) then
Some
{ mo_tot_num = read_mo_tot_num ();
mo_label = read_mo_label () ;
mo_occ = read_mo_occ ();
mo_coef = read_mo_coef ();
}
else
None
;;
let mo_coef_to_string mo_coef =

16
ocaml/Input_nuclei.ml
View File

@ -10,7 +10,7 @@ module Nuclei : sig
nucl_coord : Point3d.t array;
} with sexp
;;
val read : unit -> t
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
@ -111,11 +111,15 @@ end = struct
let read () =
{ nucl_num = read_nucl_num ();
nucl_label = read_nucl_label () ;
nucl_charge = read_nucl_charge ();
nucl_coord = read_nucl_coord ();
}
if (Ezfio.has_nuclei_nucl_num ()) then
Some
{ nucl_num = read_nucl_num ();
nucl_label = read_nucl_label () ;
nucl_charge = read_nucl_charge ();
nucl_coord = read_nucl_coord ();
}
else
None
;;
let write { nucl_num ;

136
ocaml/qp_edit.ml
View File

@ -43,73 +43,93 @@ let make_header kw =
;;
let get s =
let header = (make_header s)
and rst = let open Input in
match s with
| Full_ci ->
Full_ci.(to_rst (read ()))
| Hartree_fock ->
Hartree_fock.(to_rst (read ()))
| Mo_basis ->
Mo_basis.(to_rst (read ()))
| Electrons ->
Electrons.(to_rst (read ()))
| Determinants ->
Determinants.(to_rst (read ()))
| Cisd_sc2 ->
Cisd_sc2.(to_rst (read ()))
| Nuclei ->
Nuclei.(to_rst (read ()))
| Ao_basis ->
Ao_basis.(to_rst (read ()))
| Bielec_integrals ->
Bielec_integrals.(to_rst (read ()))
in header^(Rst_string.to_string rst)
let header = (make_header s) in
let f (read,to_rst) =
match read () with
| Some text -> header ^ (Rst_string.to_string (to_rst text))
| None -> ""
in
let rst =
try
begin
let open Input in
match s with
| Full_ci ->
f Full_ci.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Mo_basis ->
f Mo_basis.(read, to_rst)
| Electrons ->
f Electrons.(read, to_rst)
| Cisd_sc2 ->
f Cisd_sc2.(read, to_rst)
| Nuclei ->
f Nuclei.(read, to_rst)
| Ao_basis ->
f Ao_basis.(read, to_rst)
| Bielec_integrals ->
f Bielec_integrals.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
in
rst
;;
let set str s =
let header = (make_header s) in
let index_begin = String.substr_index_exn ~pos:0 ~pattern:header str in
let index_begin = index_begin + (String.length header) in
let index_end =
match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
~pattern:"==" str) with
| Some i -> i
| None -> String.length str
in
let l = index_end - index_begin in
let str = String.sub ~pos:index_begin ~len:l str
|> Rst_string.of_string
in
let write (of_rst,w) =
match of_rst str with
| Some data -> w data
| None -> ()
in
let open Input in
match s with
| Hartree_fock -> write Hartree_fock.(of_rst, write)
| Full_ci -> write Full_ci.(of_rst, write)
| Electrons -> write Electrons.(of_rst, write)
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write)
| Bielec_integrals -> write Bielec_integrals.(of_rst, write)
| Determinants -> write Determinants.(of_rst, write)
| Nuclei -> write Nuclei.(of_rst, write)
| Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *)
match String.substr_index ~pos:0 ~pattern:header str with
| None -> ()
| Some idx ->
begin
let index_begin = idx + (String.length header) in
let index_end =
match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
~pattern:"==" str) with
| Some i -> i
| None -> String.length str
in
let l = index_end - index_begin in
let str = String.sub ~pos:index_begin ~len:l str
|> Rst_string.of_string
in
let write (of_rst,w) s =
try
match of_rst str with
| Some data -> w data
| None -> ()
with
| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
(keyword_to_string s))
in
let open Input in
match s with
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Full_ci -> write Full_ci.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
| Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *)
end
;;
let create_temp_file ezfio_filename fields =
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
Out_channel.with_file temp_filename ~f:(fun out_channel ->
(file_header ezfio_filename) :: (List.map ~f:get fields)
|> String.concat ~sep:"\n"
|> Out_channel.output_string out_channel
);
temp_filename
begin
Out_channel.with_file temp_filename ~f:(fun out_channel ->
(file_header ezfio_filename) :: (List.map ~f:get fields)
|> String.concat ~sep:"\n"
|> Out_channel.output_string out_channel
)
end
; temp_filename
;;
let run ezfio_filename =

10
ocaml/qp_print.ml
View File

@ -51,7 +51,10 @@ let run_i ~action ezfio_filename =
let compute_charge () =
let input = Input.Electrons.read () in
let input = match Input.Electrons.read () with
| Some x -> x
| None -> assert false
in
let nucl_charge = Ezfio.get_nuclei_nucl_charge ()
|> Ezfio.flattened_ezfio |> Array.map ~f:(Float.to_int)
and n_alpha = input.Input.Electrons.elec_alpha_num
@ -63,7 +66,10 @@ let run_i ~action ezfio_filename =
in
let compute_multiplicity () =
let input = Input.Electrons.read () in
let input = match Input.Electrons.read () with
| Some x -> x
| None -> assert false
in
let n_alpha = input.Input.Electrons.elec_alpha_num
and n_beta = input.Input.Electrons.elec_beta_num
in Multiplicity.of_alpha_beta n_alpha n_beta

45
ocaml/test_input.ml
View File

@ -2,7 +2,9 @@ open Qptypes;;
let test_ao () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Ao_basis.read ()
let b = match Input.Ao_basis.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Ao_basis.to_string b);
print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string);
@ -10,7 +12,9 @@ let test_ao () =
let test_bielec_intergals () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Bielec_integrals.read ()
let b = match Input.Bielec_integrals.read () with
| Some x -> x
| None -> assert false
in
let output = Input.Bielec_integrals.to_string b
in
@ -28,21 +32,27 @@ let test_bielec_intergals () =
let test_bitmasks () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Bitmasks.read ()
let b = match Input.Bitmasks.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Bitmasks.to_string b);
;;
let test_cis () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Cis_dressed.read ()
let b = match Input.Cis_dressed.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Cis_dressed.to_string b);
;;
let test_dets () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Determinants.read ()
let b = match Input.Determinants.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
@ -59,7 +69,9 @@ let test_dets () =
let test_cisd_sc2 () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Cisd_sc2.read ()
let b = match Input.Cisd_sc2.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Cisd_sc2.to_string b);
let rst = Input.Cisd_sc2.to_rst b in
@ -76,7 +88,9 @@ let test_cisd_sc2 () =
let test_electrons () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Electrons.read ()
let b = match Input.Electrons.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Electrons.to_string b);
let rst = Input.Electrons.to_rst b in
@ -92,7 +106,9 @@ let test_electrons () =
let test_fci () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Full_ci.read ()
let b = match Input.Full_ci.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Full_ci.to_string b);
let rst = Input.Full_ci.to_rst b in
@ -109,7 +125,9 @@ let test_fci () =
let test_hf () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Hartree_fock.read ()
let b = match Input.Hartree_fock.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Hartree_fock.to_string b);
let rst = Input.Hartree_fock.to_rst b in
@ -126,14 +144,19 @@ let test_hf () =
let test_mo () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Mo_basis.read ()
let b = match Input.Mo_basis.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Mo_basis.to_string b);
;;
let test_nucl () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Nuclei.read () in
let b = match Input.Nuclei.read () with
| Some x -> x
| None -> assert false
in
let rst = Input.Nuclei.to_rst b in
let b2 = match Input.Nuclei.of_rst rst with
| Some x -> x