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Added small_core function

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This commit is contained in:
Anthony Scemama 2018-07-04 18:08:38 +02:00
parent f94a5ac268
commit 26bcd62db4
7 changed files with 59 additions and 49 deletions
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2
Basis/AOBasis.mli
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@ -1,6 +1,6 @@
(** Data structure for Atomic Orbitals. *)
type t =
type t = private
{
basis : Basis.t ; (* One-electron basis set *)
overlap : Overlap.t lazy_t; (* Overlap matrix *)

18
Nuclei/Element.ml
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@ -185,3 +185,21 @@ let mass c =
end
|> Mass.of_float
let small_core = function
| X -> 0 | H -> 0 | He -> 0 | Li -> 2
| Be -> 2 | B -> 2 | C -> 2 | N -> 2
| O -> 2 | F -> 2 | Ne -> 2 | Na -> 10
| Mg -> 10 | Al -> 10 | Si -> 10 | P -> 10
| S -> 10 | Cl -> 10 | Ar -> 10 | K -> 10
| Ca -> 10 | Sc -> 10 | Ti -> 10 | V -> 10
| Cr -> 10 | Mn -> 10 | Fe -> 10 | Co -> 10
| Ni -> 10 | Cu -> 10 | Zn -> 10 | Ga -> 10
| Ge -> 10 | As -> 10 | Se -> 10 | Br -> 10
| Kr -> 10 | Rb -> 28 | Sr -> 28 | Y -> 28
| Zr -> 28 | Nb -> 28 | Mo -> 28 | Tc -> 28
| Ru -> 28 | Rh -> 28 | Pd -> 28 | Ag -> 28
| Cd -> 28 | In -> 28 | Sn -> 28 | Sb -> 28
| Te -> 28 | I -> 28 | Xe -> 28 | Pt -> 60

6
Nuclei/Element.mli
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@ -63,4 +63,10 @@ val vdw_radius : t -> NonNegativeFloat.t
val mass : t -> Mass.t
(** Atomic mass of the elements, in atomic units. *)
val small_core : t -> int
(** Number of electrons in the small core model (all except the outermost two shells). *)
(* TODO
val large_core : t -> int
(** Number of electrons in the large core model (all except the outermost shell). *)
*)

5
Nuclei/Nuclei.ml
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@ -123,3 +123,8 @@ let to_t2_string t =
|> Array.to_list )
|> String.concat "\n"
let small_core a =
Array.fold_left (fun accu (e,_) -> accu + (Element.small_core e)) 0 a

3
Nuclei/Nuclei.mli
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@ -27,5 +27,8 @@ val repulsion : t -> float
val charge : t -> Charge.t
(** Sum of the charges of the nuclei. *)
val small_core : t -> int
(** Number of core electrons in the small core model. *)
val to_xyz_string : t -> string
val to_t2_string : t -> string

55
SCF/Fock.ml
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@ -31,55 +31,29 @@ let make ~density ao_basis =
in
(*
let permutations i j k l =
let result =
[ [| i ; j ; k ; l |] ;
[| i ; l ; k ; j |] ;
[| k ; j ; i ; l |] ;
[| k ; l ; i ; j |] ;
[| j ; i ; l ; k |] ;
[| j ; k ; l ; i |] ;
[| l ; i ; j ; k |] ;
[| l ; k ; j ; i |] ]
[ [ i ; j ; k ; l ] ;
[ k ; j ; i ; l ] ;
[ i ; l ; k ; j ] ;
[ k ; l ; i ; j ] ;
[ j ; i ; l ; k ] ;
[ j ; k ; l ; i ] ;
[ l ; i ; j ; k ] ;
[ l ; k ; j ; i ]
]
in
if i<>k && j<>l && i<>j && k<>l then
result
else
List.map Zkey.of_int_array result
|> List.sort_uniq Pervasives.compare
|> List.map Zkey.to_int_array
in
let sum = ref 0 in
ERI.to_stream m_G
|> Stream.iter (fun { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } ->
permutations i_r1 j_r2 k_r1 l_r2
|> List.iter ( fun ijkl ->
let mu = ijkl.(0)
and nu = ijkl.(2)
and lambda = ijkl.(1)
and sigma = ijkl.(3)
in
incr sum;
match ijkl with
| mu :: lambda :: nu :: sigma :: [] ->
let p = m_P.{lambda,sigma} in
if abs_float p > epsilon then
let m_Jnu = m_J.(nu-1) in
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *. value )
);
Printf.printf "%d %d\n%!" !sum (nBas*nBas*nBas*nBas);
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *. value
| _ -> assert false
));
*)
for sigma = 1 to nBas do
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
for lambda = 1 to nBas do
let p = m_P.{lambda,sigma} in
for mu = 1 to nBas do
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *.
ERI.get_phys m_G mu lambda nu sigma
done
done
done
done;
(*
for sigma = 1 to nBas do
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
@ -103,7 +77,6 @@ let make ~density ao_basis =
m_J.(mu-1).(nu-1) <- m_J.(nu-1).(mu-1);
done
done;
*)
for nu = 1 to nBas do
let m_Knu = m_K.(nu-1) in

9
Utils/FourIdxStorage.ml
View File

@ -173,7 +173,12 @@ let to_stream d =
and k = ref 1
and l = ref 1
in
let f_dense _ =
let f i k =
let p, r =
if i <= k then i, k else k, i
in p+ (r*r-r)/2
in
let rec f_dense _ =
i := !i+1;
if !i > !k then begin
i := 1;
@ -181,7 +186,7 @@ let to_stream d =
if !j > !l then begin
j := 1;
k := !k + 1;
if !k > !l then begin
if !k > d.size then begin
k := 1;
l := !l + 1;
end;