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ShellPair option

This commit is contained in:
Anthony Scemama 2018-03-15 19:35:10 +01:00
parent 80f00debe8
commit 7cccb60549
9 changed files with 209 additions and 185 deletions
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2
Basis/ContractedShell.mli
View File

@ -32,7 +32,7 @@ val to_string : t -> string
(** Pretty-printing of the contracted shell in a string. *)
val make : ?index:int -> (float * PrimitiveShell.t) array -> t
(** Creates a contracted shell from a list of coefficients and primitives. *)
(** Creates a contracted shell from a list of coefficients and primitives. *)
val with_index : t -> int -> t
(** Returns a copy of the contracted shell with a modified index. *)

19
Basis/ContractedShellPair.ml
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@ -59,14 +59,17 @@ Format.printf "@[<2>shell_b :@ %a@]@;" Cs.pp s_b;
and expo_inv = Array.map (fun (_,y) -> Psp.expo_inv y) shell_pairs
in
let shell_pairs = Array.map snd shell_pairs in
let root = shell_pairs.(0) in
{
shell_a = s_a ; shell_b = s_b ; coef ; expo_inv ; shell_pairs ;
center_ab = Psp.a_minus_b root;
norm_coef_scale = Psp.norm_coef_scale root;
norm_sq=Psp.a_minus_b_sq root;
totAngMomInt = Psp.totAngMom root |> Am.to_int;
}
if Array.length shell_pairs = 0 then
None
else
let root = shell_pairs.(0) in
Some {
shell_a = s_a ; shell_b = s_b ; coef ; expo_inv ; shell_pairs ;
center_ab = Psp.a_minus_b root;
norm_coef_scale = Psp.norm_coef_scale root;
norm_sq=Psp.a_minus_b_sq root;
totAngMomInt = Psp.totAngMom root |> Am.to_int;
}
let shell_a x = x.shell_a

16
Basis/ContractedShellPair.mli
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@ -14,18 +14,22 @@ A contracted shell pair is a product of two {!ContractedShell.t}:
type t
val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t
val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
(** Creates an contracted shell pair {% $\varphi_{ab}$ %} from a contracted
shell {% $\chi_a$ %} (first argument) and a contracted shell {% $\chi_b$ %}
(second argument).
The contracted shell pair contains the pairs of primitives for which
the norm is greater than [cutoff], and for which ... TODO ....
All other pairs are discarded.
The contracted shell pair contains the only pairs of primitives for which
the norm is greater than [cutoff].
If all the primitive shell pairs are not significant, the function returns
[None].
*)
val of_basis : ContractedShell.t array -> t array array
(** Creates all possible contracted shell pairs from the basis set. *)
val of_basis : ContractedShell.t array -> t option array array
(** Creates all possible contracted shell pairs from the basis set.
If the shell pair is not significant, sets the value to [None].
*)
val shell_a : t -> ContractedShell.t
(** Returns the first {!ContractedShell.t} {% $\chi_a$ %} which was used to

26
Basis/ERI.ml
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@ -98,11 +98,13 @@ let of_basis basis =
let t0 = Unix.gettimeofday () in
let schwartz =
Array.map (fun pair_array -> Array.map (fun pair ->
let cls =
contracted_class_shell_pairs pair pair
in
(cls, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
Array.map (fun pair_array -> Array.map (function
| None -> (Zmap.create 0, 0.)
| Some pair ->
let cls =
contracted_class_shell_pairs pair pair
in
(cls, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
) pair_array ) shell_pairs
in
@ -138,8 +140,10 @@ let of_basis basis =
try
if (schwartz_p_max < cutoff) then raise NullIntegral;
let
shell_p = shell_pairs.(i).(j)
let shell_p =
match shell_pairs.(i).(j) with
| None -> raise NullIntegral
| Some x -> x
in
let sp =
@ -152,9 +156,13 @@ let of_basis basis =
try
if schwartz_p_max *. schwartz_q_max < cutoff2 then
raise NullIntegral;
let
shell_q = shell_pairs.(k).(l)
let shell_q =
match shell_pairs.(k).(l) with
| None -> raise NullIntegral
| Some x -> x
in
let sq =
Csp.shell_pairs shell_q
in

169
Basis/KinInt.ml
View File

@ -24,97 +24,98 @@ let to_powers x =
(** Computes all the kinetic integrals of the contracted shell pair *)
let contracted_class shell_a shell_b : float Zmap.t =
let shell_p =
Csp.create shell_a shell_b
in
match Csp.create shell_a shell_b with
| Some shell_p ->
begin
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Doublet Cs.(totAngMom shell_a, totAngMom shell_b))
in
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Doublet Cs.(totAngMom shell_a, totAngMom shell_b))
in
let contracted_class =
Array.make (Array.length class_indices) 0.
in
let contracted_class =
Array.make (Array.length class_indices) 0.
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let sp = Csp.shell_pairs shell_p in
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
in
let sp = Csp.shell_pairs shell_p in
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
in
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-4*.cutoff then
begin
let center_pa =
Psp.center_minus_a sp.(ab)
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
in
let expo_inv =
(Csp.expo_inv shell_p).(ab)
in
let expo_a =
Ps.expo (Psp.shell_a sp.(ab))
and expo_b =
Ps.expo (Psp.shell_b sp.(ab))
in
let xyz_of_int k =
match k with
| 0 -> Co.X
| 1 -> Co.Y
| _ -> Co.Z
in
Array.iteri (fun i key ->
let (angMomA,angMomB) = to_powers key in
let ov a b k =
let xyz = xyz_of_int k in
Overlap_primitives.hvrr (a, b)
expo_inv
(Co.get xyz center_ab,
Co.get xyz center_pa)
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-4*.cutoff then
begin
let center_pa =
Psp.center_minus_a sp.(ab)
in
let f k =
let xyz = xyz_of_int k in
ov (Po.get xyz angMomA) (Po.get xyz angMomB) k
and g k =
let xyz = xyz_of_int k in
let s1 = ov (Po.get xyz angMomA - 1) (Po.get xyz angMomB - 1) k
and s2 = ov (Po.get xyz angMomA + 1) (Po.get xyz angMomB - 1) k
and s3 = ov (Po.get xyz angMomA - 1) (Po.get xyz angMomB + 1) k
and s4 = ov (Po.get xyz angMomA + 1) (Po.get xyz angMomB + 1) k
and a = float_of_int (Po.get xyz angMomA)
and b = float_of_int (Po.get xyz angMomB)
in
0.5 *. a *. b *. s1 -. expo_a *. b *. s2 -. expo_b *. a *. s3 +.
2.0 *. expo_a *. expo_b *. s4
let expo_inv =
(Csp.expo_inv shell_p).(ab)
in
let s = Array.init 3 f
and k = Array.init 3 g
let expo_a =
Ps.expo (Psp.shell_a sp.(ab))
and expo_b =
Ps.expo (Psp.shell_b sp.(ab))
in
let norm = norm_coef_scale.(i) in
let integral = chop norm (fun () ->
k.(0)*.s.(1)*.s.(2) +.
s.(0)*.k.(1)*.s.(2) +.
s.(0)*.s.(1)*.k.(2)
) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
done;
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
let xyz_of_int k =
match k with
| 0 -> Co.X
| 1 -> Co.Y
| _ -> Co.Z
in
Array.iteri (fun i key ->
let (angMomA,angMomB) = to_powers key in
let ov a b k =
let xyz = xyz_of_int k in
Overlap_primitives.hvrr (a, b)
expo_inv
(Co.get xyz center_ab,
Co.get xyz center_pa)
in
let f k =
let xyz = xyz_of_int k in
ov (Po.get xyz angMomA) (Po.get xyz angMomB) k
and g k =
let xyz = xyz_of_int k in
let s1 = ov (Po.get xyz angMomA - 1) (Po.get xyz angMomB - 1) k
and s2 = ov (Po.get xyz angMomA + 1) (Po.get xyz angMomB - 1) k
and s3 = ov (Po.get xyz angMomA - 1) (Po.get xyz angMomB + 1) k
and s4 = ov (Po.get xyz angMomA + 1) (Po.get xyz angMomB + 1) k
and a = float_of_int (Po.get xyz angMomA)
and b = float_of_int (Po.get xyz angMomB)
in
0.5 *. a *. b *. s1 -. expo_a *. b *. s2 -. expo_b *. a *. s3 +.
2.0 *. expo_a *. expo_b *. s4
in
let s = Array.init 3 f
and k = Array.init 3 g
in
let norm = norm_coef_scale.(i) in
let integral = chop norm (fun () ->
k.(0)*.s.(1)*.s.(2) +.
s.(0)*.k.(1)*.s.(2) +.
s.(0)*.s.(1)*.k.(2)
) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
done;
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
end
| None -> Zmap.create 0
(** Create kinetic energy matrix *)
@ -149,7 +150,7 @@ let of_basis basis =
in
let value =
try Zmap.find cls key
with Not_found -> failwith "Bug in kinetic integrals"
with Not_found -> 0.
in
result.{i_c,j_c} <- value;
result.{j_c,i_c} <- value;

49
Basis/NucInt.ml
View File

@ -64,32 +64,31 @@ let of_basis_nuclei basis nuclei =
(* Compute Integrals *)
for i=0 to (Array.length shell) - 1 do
for j=0 to i do
let
shell_p = shell_pairs.(i).(j)
in
match shell_pairs.(i).(j) with
| None -> ()
| Some shell_p ->
(* Compute all the integrals of the class *)
let cls =
contracted_class_shell_pair shell_p nuclei
in
(* Compute all the integrals of the class *)
let cls =
contracted_class_shell_pair shell_p nuclei
in
(* Write the data in the output file *)
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
let key =
Zkey.of_powers_six xi xj
in
let value =
Zmap.find cls key
in
eni_array.{j_c,i_c} <- value;
eni_array.{i_c,j_c} <- value;
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(j))))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(i))))
(* Write the data in the output file *)
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
let key =
Zkey.of_powers_six xi xj
in
let value =
Zmap.find cls key
in
eni_array.{j_c,i_c} <- value;
eni_array.{i_c,j_c} <- value;
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(j))))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(i))))
done;
done;
Mat.detri eni_array;

103
Basis/Overlap.ml
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@ -23,9 +23,9 @@ let to_powers x =
(** Computes all the overlap integrals of the contracted shell pair *)
let contracted_class shell_a shell_b : float Zmap.t =
let shell_p =
Csp.create shell_a shell_b
in
match Csp.create shell_a shell_b with
| Some shell_p ->
begin
(* Pre-computation of integral class indices *)
let class_indices =
@ -39,56 +39,59 @@ let contracted_class shell_a shell_b : float Zmap.t =
let sp =
Csp.shell_pairs shell_p
in
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
in
let xyz_of_int k =
match k with
| 0 -> Co.X
| 1 -> Co.Y
| _ -> Co.Z
in
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-3*.cutoff then
begin
let expo_inv =
(Csp.expo_inv shell_p).(ab)
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let xyz_of_int k =
match k with
| 0 -> Co.X
| 1 -> Co.Y
| _ -> Co.Z
in
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
in
let center_pa =
Psp.center_minus_a sp.(ab)
in
Array.iteri (fun i key ->
let (angMomA,angMomB) = to_powers key in
let f k =
let xyz = xyz_of_int k in
Overlap_primitives.hvrr (Po.get xyz angMomA, Po.get xyz angMomB)
expo_inv
(Co.get xyz center_ab,
Co.get xyz center_pa)
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-3*.cutoff then
begin
let expo_inv =
(Csp.expo_inv shell_p).(ab)
in
let norm = norm_coef_scale.(i) in
let integral = chop norm (fun () -> (f 0)*.(f 1)*.(f 2)) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
done;
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
let center_pa =
Psp.center_minus_a sp.(ab)
in
Array.iteri (fun i key ->
let (angMomA,angMomB) = to_powers key in
let f k =
let xyz = xyz_of_int k in
Overlap_primitives.hvrr (Po.get xyz angMomA, Po.get xyz angMomB)
expo_inv
(Co.get xyz center_ab,
Co.get xyz center_pa)
in
let norm = norm_coef_scale.(i) in
let integral = chop norm (fun () -> (f 0)*.(f 1)*.(f 2)) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
done;
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
end
| None -> Zmap.create 0
(** Create overlap matrix *)
@ -123,7 +126,7 @@ let of_basis basis =
in
let value =
try Zmap.find cls key
with Not_found -> failwith "Bug in overlap integrals"
with Not_found -> 0.
in
result.{i_c,j_c} <- value;
result.{j_c,i_c} <- value;

5
Basis/TwoElectronRR.ml
View File

@ -432,6 +432,9 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.create ~cutoff shell_a shell_b
and shell_q = Csp.create ~cutoff shell_c shell_d
in
contracted_class_shell_pairs ~zero_m shell_p shell_q
match shell_p, shell_q with
| Some shell_p, Some shell_q ->
contracted_class_shell_pairs ~zero_m shell_p shell_q
| _ -> Zmap.create 0

5
Basis/TwoElectronRRVectorized.ml
View File

@ -873,5 +873,8 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.create ~cutoff shell_a shell_b
and shell_q = Csp.create ~cutoff shell_c shell_d
in
contracted_class_shell_pairs ~zero_m shell_p shell_q
match shell_p, shell_q with
| Some shell_p, Some shell_q ->
contracted_class_shell_pairs ~zero_m shell_p shell_q
| _ -> Zmap.create 0