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Changed bitmask_reference to bitmask_cas

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This commit is contained in:
Anthony Scemama 2015-03-02 12:06:31 +01:00
parent c6886056b3
commit b358afb610
6 changed files with 124 additions and 65 deletions
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90
ocaml/Input_bitmasks.ml
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@ -8,6 +8,8 @@ module Bitmasks : sig
bit_kind : Bit_kind.t;
n_mask_gen : Bitmask_number.t;
generators : int64 array;
n_mask_cas : Bitmask_number.t;
cas : int64 array;
} with sexp
;;
val read : unit -> t option
@ -18,6 +20,8 @@ end = struct
bit_kind : Bit_kind.t;
n_mask_gen : Bitmask_number.t;
generators : int64 array;
n_mask_cas : Bitmask_number.t;
cas : int64 array;
} with sexp
;;
@ -53,36 +57,78 @@ end = struct
;;
let full_mask n_int =
let range = "[1-"^
(Int.to_string (Ezfio.get_mo_basis_mo_tot_num ()))^"]"
in
MO_class.create_active range
|> MO_class.to_bitlist n_int
;;
let read_generators () =
if not (Ezfio.has_bitmasks_generators ()) then
begin
let n_int = read_n_int () in
let range = "[1-"^
(Int.to_string (Ezfio.get_mo_basis_mo_tot_num ()))^"]" in
let act = MO_class.create_active range
|> MO_class.to_bitlist n_int
in
let result = [ act ; act ; act ; act ; act ; act ]
|> List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
|> List.concat
in
let generators = Ezfio.ezfio_array_of_list ~rank:4
~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
in
Ezfio.set_bitmasks_generators generators
let n_int =
read_n_int ()
in
let act =
full_mask n_int
in
let result = [ act ; act ; act ; act ; act ; act ]
|> List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
|> List.concat
in
let generators = Ezfio.ezfio_array_of_list ~rank:4
~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
in
Ezfio.set_bitmasks_generators generators
end;
Ezfio.get_bitmasks_generators ()
|> Ezfio.flattened_ezfio
;;
let read_n_mask_cas () =
if not (Ezfio.has_bitmasks_n_mask_cas ()) then
Ezfio.set_bitmasks_n_mask_cas 1
;
Ezfio.get_bitmasks_n_mask_cas ()
|> Bitmask_number.of_int
;;
let read_cas () =
if not (Ezfio.has_bitmasks_cas ()) then
begin
let n_int =
read_n_int ()
in
let act =
full_mask n_int
in
let result = [ act ; act ]
|> List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
|> List.concat
in
let cas = Ezfio.ezfio_array_of_list ~rank:3
~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
in
Ezfio.set_bitmasks_cas cas
end;
Ezfio.get_bitmasks_cas ()
|> Ezfio.flattened_ezfio
;;
let read () =
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 ();
{ n_int = read_n_int ();
bit_kind = read_bit_kind ();
n_mask_gen = read_n_mask_gen ();
generators = read_generators ();
n_mask_cas = read_n_mask_cas ();
cas = read_cas ();
}
else
None
@ -94,6 +140,8 @@ n_int = %s
bit_kind = %s
n_mask_gen = %s
generators = %s
n_mask_cas = %s
cas = %s
"
(N_int_number.to_string b.n_int)
(Bit_kind.to_string b.bit_kind)
@ -101,6 +149,10 @@ generators = %s
(Array.to_list b.generators
|> List.map ~f:(fun x-> Int64.to_string x)
|> String.concat ~sep:", ")
(Bitmask_number.to_string b.n_mask_cas)
(Array.to_list b.cas
|> List.map ~f:(fun x-> Int64.to_string x)
|> String.concat ~sep:", ")
end

10
ocaml/qp_set_ddci.ml
View File

@ -165,6 +165,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
and extract_hole2 (_,_,h,_) = h
and extract_particle2 (_,_,_,p) = p
in
(* --> TODO : This might be wrong *)
let result_ref =
let core = MO_class.create_inactive core_input in
let cv = Excitation.create_single core virt in
@ -183,6 +184,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
[ Bitlist.or_operator (extract_hole iv) (extract_hole cv);
extract_particle iv ]
in
(* <-- TODO : This might be wrong *)
let n_single = Array.length single_excitations in
let n_mask = Array.length double_excitations in
@ -231,10 +233,10 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; n_mask|]) ~data:result_gen
|> Ezfio.set_bitmasks_generators ;
(* Write reference masks *)
Ezfio.set_bitmasks_n_mask_ref 1;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 2; 1|]) ~data:result_ref
|> Ezfio.set_bitmasks_reference ;
(* Write CAS reference masks *)
Ezfio.set_bitmasks_n_mask_cas 1;
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result_ref
|> Ezfio.set_bitmasks_cas ;
;;

49
ocaml/qp_set_mo_class.ml
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@ -31,9 +31,6 @@ let build_mask from upto n_int =
;;
let failure s = raise (Failure s)
;;
type t =
| Core
| Inactive
@ -56,7 +53,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
Ezfio.set_file ezfio_filename ;
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
failure "mo_basis/mo_tot_num not found" ;
failwith "mo_basis/mo_tot_num not found" ;
let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
let n_int =
@ -76,7 +73,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
match mo_class.(i-1) with
| None -> mo_class.(i-1) <- t ;
apply_class t tail;
| x -> failure
| x -> failwith
(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
i (t_to_string x) (t_to_string t))
end
@ -104,7 +101,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
for i=1 to (Array.length mo_class)
do
if (mo_class.(i-1) = None) then
failure (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
failwith (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
done;
@ -155,34 +152,48 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
and extract_particle2 (_,_,_,p) = p
in
let result = [
List.map ~f:extract_hole single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
]
in
List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
(* Write masks *)
let result = List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
result
|> List.concat
in
(* Write masks *)
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|> Ezfio.set_bitmasks_generators ;
let result =
let open Excitation in
match aa with
| Double _ -> assert false
| Single (x,y) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x) ) @
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|> Bitlist.to_int64_list
in
Ezfio.set_bitmasks_n_mask_cas 1;
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|> Ezfio.set_bitmasks_cas;
;;
let ezfio_file =

4
src/Bitmask/bitmasks.ezfio_config
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@ -3,6 +3,6 @@ bitmasks
bit_kind integer
N_mask_gen integer
generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
N_mask_ref integer
reference integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,2,bitmasks_N_mask_ref)
N_mask_cas integer
cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)

34
src/Bitmask/bitmasks.irp.f
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@ -140,17 +140,17 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
END_PROVIDER
BEGIN_PROVIDER [ integer, N_reference_bitmask ]
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
implicit none
BEGIN_DOC
! Number of bitmasks for reference
! Number of bitmasks for CAS
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_bitmasks_N_mask_ref(exists)
call ezfio_has_bitmasks_N_mask_cas(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_ref(N_reference_bitmask)
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
integer :: N_int_check
integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
@ -164,27 +164,29 @@ BEGIN_PROVIDER [ integer, N_reference_bitmask ]
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_reference_bitmask = 1
N_cas_bitmask = 1
endif
ASSERT (N_reference_bitmask > 0)
ASSERT (N_cas_bitmask > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reference_bitmask, (N_int,2,2,N_reference_bitmask) ]
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
implicit none
BEGIN_DOC
! Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i
PROVIDE ezfio_filename
call ezfio_has_bitmasks_reference(exists)
call ezfio_has_bitmasks_cas(exists)
print*,'exists = ',exists
if (exists) then
call ezfio_get_bitmasks_reference(reference_bitmask)
call ezfio_get_bitmasks_cas(cas_bitmask)
else
reference_bitmask(:,:,1,1) = HF_bitmask
reference_bitmask(:,:,2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
do i=1,N_cas_bitmask
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
enddo
endif
END_PROVIDER
@ -197,11 +199,3 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
i_bitmask_gen = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, i_bitmask_ref ]
implicit none
BEGIN_DOC
! Current bitmask for the reference
END_DOC
i_bitmask_ref = 1
END_PROVIDER

2
src/NEEDED_MODULES
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@ -1 +1 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS