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Cleaning ContractedShellPair

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This commit is contained in:
Anthony Scemama 2018-03-14 14:39:22 +01:00
parent 786b680f40
commit c3287c6368
9 changed files with 146 additions and 72 deletions
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2
Basis/ContractedShell.mli
View File

@ -1,7 +1,7 @@
(** Set of contracted Gaussians with a given {!AngularMomentum.t}
{% \\[
(x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} \sum_{i=1}^{m} \mathcal{N}_i f_i d_i \exp \left( -\alpha_i |r-R_A|^2 \right)
\chi(r) = (x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} \sum_{i=1}^{m} \mathcal{N}_i f_i d_i \exp \left( -\alpha_i |r-R_A|^2 \right)
\\] %}
where:

16
Basis/ContractedShellPair.ml
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@ -14,7 +14,6 @@ type t =
norm_sq : float; (* |A-B|^2 *)
norm_coef_scale : float array; (* norm_coef.(i) / norm_coef.(0) *)
totAngMomInt : int; (* Total angular Momentum *)
monocentric : bool;
}
@ -118,10 +117,21 @@ let create ?cutoff p_a p_b =
shell_pairs ; center_ab=shell_pairs.(0).center_ab;
norm_coef_scale ; norm_sq=shell_pairs.(0).norm_sq;
totAngMomInt = shell_pairs.(0).Sp.totAngMomInt;
monocentric = shell_pairs.(0).Sp.monocentric;
}
let shell_a x = x.shell_a
let shell_b x = x.shell_b
let shell_pairs x = x.shell_pairs
let coef x = x.coef
let expo_inv x = x.expo_inv
let center_ab x = x.center_ab
let norm_sq x = x.norm_sq
let totAngMomInt x = x.totAngMomInt
let norm_coef_scale x = x.norm_coef_scale
let monocentric x = x.shell_pairs.(0).Sp.monocentric
(** Returns an integer characteristic of a contracted shell pair *)
let hash a =
Array.map Hashtbl.hash a
@ -150,7 +160,7 @@ let cmp a b =
(** The array of all shell pairs with their correspondance in the list
of contracted shells.
*)
let shell_pairs basis =
let of_basis basis =
Array.mapi (fun i shell_a ->
Array.mapi (fun j shell_b ->
create shell_a shell_b)

68
Basis/ContractedShellPair.mli Normal file
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@ -0,0 +1,68 @@
(** A datastructure to represent pairs of contracted shells.
A contracted shell pair is a product of two {!ContractedShell.t}:
{% \\[
\varphi_{ab}(r) & = \chi_a(r) \times \chi_b(r) \\
& = P_a \sum_{i=1}^m_a \mathcal{N}_i^a f_i[P_a] d_i^a \exp \left( -\alpha_i^a |r-R_a|^2 \right) \times \\
& P_b \sum_{j=1}^m_b \mathcal{N}_j^b f_j[P_b] d_j^b \exp \left( -\alpha_j^b |r-R_b|^2 \right)
& = P_a P_b \sum_{i=1}^m_a \sum_{j=1}^m_b \mathcal{N}_i^a \mathcal{N}_j^b f_i[P_a] f_j[P_b] d_i^a d_j^b \exp \left( -\alpha_i^a |r-R_a|^2 \right -\alpha_j^b |r-R_b|^2 \right)
\\]
*)
type t
val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t
(** 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.
*)
val of_basis : ContractedShell.t array -> t array array
(** Creates all possible contracted shell pairs from the basis set. *)
val shell_a : t -> ContractedShell.t
(** Returns the first {%ContractedShell.t} {% $\chi_a$ %} which was used to
build the contracted shell pair.
*)
val shell_b : t -> ContractedShell.t
(** Returns the second {%ContractedShell.t} {% $\chi_b$ %} which was used to
build the contracted shell pair.
*)
val shell_pairs : t -> ShellPair.t array
(** Returns an array of {!ShellPair.t}, containing all the pairs of primitive functions.
build the contracted shell pair.
*)
val coef : t -> float array
val expo_inv : t -> float array
val center_ab : t -> Coordinate.t
(* A-B *)
val norm_sq : t -> float
(* |A-B|^2 *)
val norm_coef_scale : t -> float array
(* norm_coef.(i) / norm_coef.(0) *)
val totAngMomInt : t -> int
(* Total angular Momentum *)
val monocentric : t -> bool
(** If true, the two contracted shells have the same center. *)
val hash : 'a array -> int array
val cmp : 'a array -> 'a array -> int
val equivalent : 'a array -> 'a array -> bool
val unique : 'a array array array -> 'a array list
val indices : 'a array array array -> (int array, int * int) Hashtbl.t

6
Basis/ERI.ml
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@ -91,7 +91,7 @@ let of_basis basis =
(* Pre-compute all shell pairs *)
let shell_pairs =
Csp.shell_pairs shell
Csp.of_basis shell
in
(* Pre-compute diagonal integrals for Schwartz *)
@ -143,7 +143,7 @@ let of_basis basis =
in
let sp =
shell_p.Csp.shell_pairs
Csp.shell_pairs shell_p
in
for k=0 to i do
@ -156,7 +156,7 @@ let of_basis basis =
shell_q = shell_pairs.(k).(l)
in
let sq =
shell_q.Csp.shell_pairs
Csp.shell_pairs shell_q
in
let swap =

10
Basis/KinInt.ml
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@ -38,18 +38,18 @@ let contracted_class shell_a shell_b : float Zmap.t =
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let sp = shell_p.Csp.shell_pairs in
let sp = Csp.shell_pairs shell_p in
let center_ab =
shell_p.Csp.center_ab
Csp.center_ab shell_p
in
let norm_coef_scale =
shell_p.Csp.norm_coef_scale
Csp.norm_coef_scale shell_p
in
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
shell_p.Csp.coef.(ab)
(Csp.coef shell_p).(ab)
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-4*.cutoff then
@ -58,7 +58,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
sp.(ab).Sp.center_a
in
let expo_inv =
shell_p.Csp.expo_inv.(ab)
(Csp.expo_inv shell_p).(ab)
in
let i, j =
sp.(ab).Sp.i, sp.(ab).Sp.j

20
Basis/OneElectronRR.ml
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@ -97,8 +97,8 @@ let hvrr_one_e angMom_a angMom_b
(** Computes all the one-electron integrals of the contracted shell pair *)
let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
let shell_a = shell_p.Csp.shell_a
and shell_b = shell_p.Csp.shell_b
let shell_a = Csp.shell_a shell_p
and shell_b = Csp.shell_b shell_p
in
let maxm =
Am.to_int (Cs.totAngMom shell_a) + Am.to_int (Cs.totAngMom shell_b)
@ -115,14 +115,14 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let norm_coef_scale_p = shell_p.Csp.norm_coef_scale
let norm_coef_scale_p = Csp.norm_coef_scale shell_p
in
for ab=0 to (Array.length shell_p.Csp.shell_pairs - 1)
for ab=0 to (Array.length (Csp.shell_pairs shell_p) - 1)
do
let b = shell_p.Csp.shell_pairs.(ab).Sp.j in
let b = (Csp.shell_pairs shell_p).(ab).Sp.j in
try
begin
let coef_prod = shell_p.Csp.coef.(ab) in
let coef_prod = (Csp.coef shell_p).(ab) in
(** Screening on the product of coefficients *)
if abs_float coef_prod < 1.e-3 *. integrals_cutoff then
@ -130,14 +130,14 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
let expo_pq_inv =
shell_p.Csp.expo_inv.(ab)
(Csp.expo_inv shell_p).(ab)
in
let center_ab =
shell_p.Csp.center_ab
Csp.center_ab shell_p
in
let center_p =
shell_p.Csp.shell_pairs.(ab).Sp.center
(Csp.shell_pairs shell_p).(ab).Sp.center
in
let center_pa =
Co.(center_p |- Cs.center shell_a)
@ -178,7 +178,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
angMomA angMomB
zero_m_array
(Cs.expo shell_b).(b)
shell_p.Csp.expo_inv.(ab)
(Csp.expo_inv shell_p).(ab)
center_ab center_pa center_pc
map
in

10
Basis/Overlap.ml
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@ -37,13 +37,13 @@ let contracted_class shell_a shell_b : float Zmap.t =
in
let sp =
shell_p.Csp.shell_pairs
Csp.shell_pairs shell_p
in
let center_ab =
shell_p.Csp.center_ab
Csp.center_ab shell_p
in
let norm_coef_scale =
shell_p.Csp.norm_coef_scale
Csp.norm_coef_scale shell_p
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
@ -57,13 +57,13 @@ let contracted_class shell_a shell_b : float Zmap.t =
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
shell_p.Csp.coef.(ab)
(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 =
shell_p.Csp.expo_inv.(ab)
(Csp.expo_inv shell_p).(ab)
in
let center_pa =
sp.(ab).Sp.center_a

40
Basis/TwoElectronRR.ml
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@ -274,14 +274,14 @@ let rec hvrr_two_e
let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let shell_a = shell_p.Csp.shell_a
and shell_b = shell_p.Csp.shell_b
and shell_c = shell_q.Csp.shell_a
and shell_d = shell_q.Csp.shell_b
and sp = shell_p.Csp.shell_pairs
and sq = shell_q.Csp.shell_pairs
let shell_a = Csp.shell_a shell_p
and shell_b = Csp.shell_b shell_p
and shell_c = Csp.shell_a shell_q
and shell_d = Csp.shell_b shell_q
and sp = Csp.shell_pairs shell_p
and sq = Csp.shell_pairs shell_q
in
let maxm = shell_p.Csp.totAngMomInt + shell_q.Csp.totAngMomInt in
let maxm = Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q in
(* Pre-computation of integral class indices *)
let class_indices =
@ -295,22 +295,20 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
let monocentric =
shell_p.Csp.monocentric &&
shell_q.Csp.monocentric &&
Cs.center shell_p.Csp.shell_a =
Cs.center shell_q.Csp.shell_a
Csp.monocentric shell_p && Csp.monocentric shell_q &&
Cs.center (Csp.shell_a shell_p) = Cs.center (Csp.shell_a shell_q)
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let norm_coef_scale_p = shell_p.Csp.norm_coef_scale in
let norm_coef_scale_q = shell_q.Csp.norm_coef_scale in
let norm_coef_scale_p = Csp.norm_coef_scale shell_p in
let norm_coef_scale_q = Csp.norm_coef_scale shell_q in
for ab=0 to (Array.length sp - 1) do
let cab = shell_p.Csp.coef.(ab) in
let cab = (Csp.coef shell_p).(ab) in
let b = sp.(ab).Sp.j in
for cd=0 to (Array.length shell_q.Csp.shell_pairs - 1) do
for cd=0 to (Array.length (Csp.shell_pairs shell_q) - 1) do
let coef_prod =
cab *. shell_q.Csp.coef.(cd)
cab *. (Csp.coef shell_q).(cd)
in
(** Screening on the product of coefficients *)
try
@ -325,8 +323,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
let expo_pq_inv =
shell_p.Csp.expo_inv.(ab) +.
shell_q.Csp.expo_inv.(cd)
(Csp.expo_inv shell_p).(ab) +.
(Csp.expo_inv shell_q).(cd)
in
let zero_m_array =
@ -341,7 +339,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
| _ ->
let d = shell_q.Csp.shell_pairs.(cd).Sp.j in
let d = (Csp.shell_pairs shell_q).(cd).Sp.j in
let map_1d = Zmap.create (4*maxm) in
let map_2d = Zmap.create (Array.length class_indices) in
let norm_coef_scale =
@ -403,8 +401,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
angMom_a angMom_b angMom_c angMom_d
zero_m_array
(Cs.expo shell_b).(b) (Cs.expo shell_d).(d)
shell_p.Csp.expo_inv.(ab)
shell_q.Csp.expo_inv.(cd)
(Csp.expo_inv shell_p).(ab)
(Csp.expo_inv shell_q).(cd)
sp.(ab).Sp.center_ab sq.(cd).Sp.center_ab center_pq
sp.(ab).Sp.center_a sq.(cd).Sp.center_a
map_1d map_2d

46
Basis/TwoElectronRRVectorized.ml
View File

@ -554,16 +554,15 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let shell_a = shell_p.Csp.shell_a
and shell_b = shell_p.Csp.shell_b
and shell_c = shell_q.Csp.shell_a
and shell_d = shell_q.Csp.shell_b
and sp = shell_p.Csp.shell_pairs
and sq = shell_q.Csp.shell_pairs
let shell_a = Csp.shell_a shell_p
and shell_b = Csp.shell_b shell_p
and shell_c = Csp.shell_a shell_q
and shell_d = Csp.shell_b shell_q
and sp = Csp.shell_pairs shell_p
and sq = Csp.shell_pairs shell_q
in
let maxm =
shell_p.Csp.totAngMomInt +
shell_q.Csp.totAngMomInt
Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q
in
(* Pre-computation of integral class indices *)
@ -578,21 +577,20 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
let monocentric =
shell_p.Csp.monocentric &&
shell_q.Csp.monocentric &&
Cs.center shell_p.Csp.shell_a =
Cs.center shell_q.Csp.shell_a
Csp.monocentric shell_p && Csp.monocentric shell_q &&
Cs.center (Csp.shell_a shell_p) =
Cs.center (Csp.shell_a shell_q)
in
(** Screening on the product of coefficients *)
let coef_max_p =
Array.fold_left (fun accu x ->
if (abs_float x) > accu then (abs_float x) else accu)
0. shell_p.Csp.coef
0. (Csp.coef shell_p)
and coef_max_q =
Array.fold_left (fun accu x ->
if (abs_float x) > accu then (abs_float x) else accu)
0. shell_q.Csp.coef
0. (Csp.coef shell_q)
in
let rec build_list cutoff vec accu = function
@ -602,10 +600,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
else accu ) (k-1)
in
let p_list =
let vec = shell_p.Csp.coef in
let vec = (Csp.coef shell_p) in
build_list (cutoff /. coef_max_q) vec [] (Array.length vec - 1)
and q_list =
let vec = shell_q.Csp.coef in
let vec = (Csp.coef shell_q) in
build_list (cutoff /. coef_max_p) vec [] (Array.length vec - 1)
in
@ -639,8 +637,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array @@ filter_q shell_q.Csp.coef)
(Vec.of_array @@ filter_p shell_p.Csp.coef)
(Vec.of_array @@ filter_q (Csp.coef shell_q))
(Vec.of_array @@ filter_p (Csp.coef shell_p))
result;
result
in
@ -672,8 +670,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
| _ ->
let coef =
let cp = filter_p shell_p.Csp.coef
and cq = filter_q shell_q.Csp.coef
let cp = filter_p (Csp.coef shell_p)
and cq = filter_q (Csp.coef shell_q)
in
Array.init np (fun l -> Array.init nq (fun k -> cq.(k) *. cp.(l)) )
in
@ -689,7 +687,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
and expo_d =
Array.map (fun shell_cd -> (Cs.expo shell_d).(shell_cd.Sp.j)) sq
in
let norm_coef_scale_p = shell_p.Csp.norm_coef_scale in
let norm_coef_scale_p = Csp.norm_coef_scale shell_p in
let center_pq =
let result =
@ -790,7 +788,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let norm =
let norm_coef_scale_q =
shell_q.Csp.norm_coef_scale
Csp.norm_coef_scale shell_q
in
Array.to_list norm_coef_scale_p
|> List.map (fun v1 ->
@ -846,8 +844,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
zero_m_array
(expo_b, expo_d)
(expo_inv_p, expo_inv_q)
(shell_p.Csp.center_ab,
shell_q.Csp.center_ab, center_pq)
(Csp.center_ab shell_p,
Csp.center_ab shell_q, center_pq)
(center_pa, center_qc)
map_1d map_2d np nq
in