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mu_erf propagated from input

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This commit is contained in:
Anthony Scemama 2020-05-08 01:12:31 +02:00
parent 7fe02354f2
commit 6b6dc3af24
13 changed files with 55 additions and 52 deletions
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6
Basis/ERI.ml
View File

@ -36,17 +36,17 @@ module T = struct
aux f 0 maxm;
result
let class_of_contracted_shell_pair_couple shell_pair_couple =
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
let shell_p = Cspc.shell_pair_p shell_pair_couple
and shell_q = Cspc.shell_pair_q shell_pair_couple
in
if Array.length (Csp.shell_pairs shell_p) +
(Array.length (Csp.shell_pairs shell_q)) < 4 then
TwoElectronRR.contracted_class_shell_pair_couple
~zero_m shell_pair_couple
~basis ~zero_m shell_pair_couple
else
TwoElectronRRVectorized.contracted_class_shell_pairs
~zero_m shell_p shell_q
~basis ~zero_m shell_p shell_q
end

10
Basis/ERI_lr.ml
View File

@ -16,9 +16,9 @@ module T = struct
let zero_m z =
let mu_erf =
match z.range_separation with
match Basis.range_separation z.basis with
| Some x -> x
| None -> 0.5 (* TODO invalid_arg "range_separation is None" *)
| None -> invalid_arg "range_separation is None"
in
let m = mu_erf *. mu_erf in
let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
@ -45,17 +45,17 @@ module T = struct
aux f 0 maxm;
result
let class_of_contracted_shell_pair_couple shell_pair_couple =
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
let shell_p = Cspc.shell_pair_p shell_pair_couple
and shell_q = Cspc.shell_pair_q shell_pair_couple
in
if Array.length (Csp.shell_pairs shell_p) +
(Array.length (Csp.shell_pairs shell_q)) < 4 then
TwoElectronRR.contracted_class_shell_pair_couple
~zero_m shell_pair_couple
~basis ~zero_m shell_pair_couple
else
TwoElectronRRVectorized.contracted_class_shell_pairs
~zero_m shell_p shell_q
~basis ~zero_m shell_p shell_q
end

4
Basis/F12.ml
View File

@ -11,9 +11,9 @@ module T = struct
let f12_factor = F12factor.gaussian_geminal 1.0
let class_of_contracted_shell_pair_couple shell_pair_couple =
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
let g = f12_factor.F12factor.gaussian in
F12RR.contracted_class_shell_pair_couple
F12RR.contracted_class_shell_pair_couple ~basis
g.GaussianOperator.expo_g_inv
g.GaussianOperator.coef_g
shell_pair_couple

2
Basis/F12RR.ml
View File

@ -171,7 +171,7 @@ let rec hvrr angMom_a angMom_b angMom_c angMom_d
aux 0. (Array.length x - 1)
let contracted_class_shell_pair_couple expo_g_inv coef_g shell_pair_couple : float Zmap.t =
let contracted_class_shell_pair_couple ~basis expo_g_inv coef_g shell_pair_couple : float Zmap.t =
(* Pre-computation of integral class indices *)
let class_indices = Cspc.zkey_array shell_pair_couple in

6
Basis/ScreenedERI.ml
View File

@ -76,17 +76,17 @@ module T = struct
) tmp_result) ;
result
let class_of_contracted_shell_pair_couple shell_pair_couple =
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
let shell_p = Cspc.shell_pair_p shell_pair_couple
and shell_q = Cspc.shell_pair_q shell_pair_couple
in
if Array.length (Csp.shell_pairs shell_p) +
(Array.length (Csp.shell_pairs shell_q)) < 4 then
TwoElectronRR.contracted_class_shell_pair_couple
~zero_m shell_pair_couple
~basis ~zero_m shell_pair_couple
else
TwoElectronRRVectorized.contracted_class_shell_pairs
~zero_m shell_p shell_q
~basis ~zero_m shell_p shell_q
end

17
Basis/TwoElectronIntegrals.ml
View File

@ -13,7 +13,8 @@ module Fis = FourIdxStorage
module type TwoEI_structure =
sig
val name : string
val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
val class_of_contracted_shell_pair_couple :
basis:Basis.t -> ContractedShellPairCouple.t -> float Zmap.t
end
@ -23,12 +24,12 @@ module Make(T : TwoEI_structure) = struct
let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple
let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) ~basis shell_pairs =
List.rev_map (fun pair ->
match Cspc.make ~cutoff pair pair with
| Some cspc ->
let cls = class_of_contracted_shell_pair_couple cspc in
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
let cls = class_of_contracted_shell_pair_couple ~basis cspc in
(pair, Zmap.fold (fun _key value accu -> max (abs_float value) accu) cls 0. )
(* TODO \sum_k |coef_k * integral_k| *)
| None -> (pair, -1.)
) shell_pairs
@ -105,7 +106,7 @@ module Make(T : TwoEI_structure) = struct
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~cutoff
|> filter_contracted_shell_pairs ~basis ~cutoff
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
@ -143,7 +144,7 @@ module Make(T : TwoEI_structure) = struct
match cspc with
| Some cspc ->
let cls =
class_of_contracted_shell_pair_couple cspc
class_of_contracted_shell_pair_couple ~basis cspc
in
store_class ~cutoff eri_array cspc cls
| None -> ()
@ -211,7 +212,7 @@ module Make(T : TwoEI_structure) = struct
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~cutoff
|> filter_contracted_shell_pairs ~basis ~cutoff
in
if Parallel.master then
@ -254,7 +255,7 @@ module Make(T : TwoEI_structure) = struct
match cspc with
| Some cspc ->
let cls =
class_of_contracted_shell_pair_couple cspc
class_of_contracted_shell_pair_couple ~basis cspc
in
result := (store_class_parallel ~cutoff cspc cls) :: !result;
| None -> ()

5
Basis/TwoElectronIntegrals.mli
View File

@ -11,7 +11,8 @@ module type TwoEI_structure =
val name : string
(** Name of the kind of integrals, for printing purposes. *)
val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
val class_of_contracted_shell_pair_couple :
basis:Basis.t -> ContractedShellPairCouple.t -> float Zmap.t
(** Returns an integral class from a couple of contracted shells.
The results is stored in a Zmap.
*)
@ -24,7 +25,7 @@ module Make : functor (T : TwoEI_structure) ->
include module type of FourIdxStorage
val filter_contracted_shell_pairs :
?cutoff:float ->
?cutoff:float -> basis:Basis.t ->
ContractedShellPair.t list -> ContractedShellPair.t list
(** Uses Schwartz screening on contracted shell pairs. *)

8
Basis/TwoElectronRR.ml
View File

@ -301,7 +301,7 @@ let rec hvrr_two_e
let contracted_class_shell_pair_couple ~zero_m ?range_separation shell_pair_couple : float Zmap.t =
let contracted_class_shell_pair_couple ~basis ~zero_m shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in
@ -340,7 +340,7 @@ let contracted_class_shell_pair_couple ~zero_m ?range_separation shell_pair_coup
let norm_pq_sq = Co.dot center_pq center_pq in
let expo_p_inv = Psp.exponent_inv sp_ab in
let expo_q_inv = Psp.exponent_inv sp_cd in
let zero = Zp.zero ?range_separation zero_m in
let zero = Zp.zero basis zero_m in
let zero_m_array = zero_m
{ zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
@ -411,7 +411,7 @@ let contracted_class_shell_pair_couple ~zero_m ?range_separation shell_pair_coup
let contracted_class_atomic_shell_pair_couple ~zero_m ?range_separation atomic_shell_pair_couple : float Zmap.t =
let contracted_class_atomic_shell_pair_couple ~basis ~zero_m atomic_shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in
@ -454,7 +454,7 @@ let contracted_class_atomic_shell_pair_couple ~zero_m ?range_separation atomic_s
let norm_pq_sq = Co.dot center_pq center_pq in
let expo_q_inv = Psp.exponent_inv sp_cd in
let zero = Zp.zero ?range_separation zero_m in
let zero = Zp.zero basis zero_m in
let zero_m_array = zero_m
{ zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;

6
Basis/TwoElectronRRVectorized.ml
View File

@ -577,7 +577,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let contracted_class_shell_pairs ~zero_m ?range_separation ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let contracted_class_shell_pairs ~basis ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let sp = Csp.shell_pairs shell_p
and sq = Csp.shell_pairs shell_q
@ -652,7 +652,7 @@ let contracted_class_shell_pairs ~zero_m ?range_separation ?schwartz_p ?schwartz
Co.dot center_pq center_pq
in
let zero = Zp.zero ?range_separation zero_m in
let zero = Zp.zero basis zero_m in
let zero_m_array =
zero_m
{zero with
@ -783,7 +783,7 @@ let contracted_class_shell_pairs ~zero_m ?range_separation ?schwartz_p ?schwartz
let norm_pq_sq =
x *. x +. y *. y +. z *. z
in
let zero = Zp.zero ?range_separation zero_m in
let zero = Zp.zero basis zero_m in
zero_m {zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
center_pq = Coordinate.make Coordinate.{x ; y ; z} ;

8
Basis/Zero_m_parameters.ml
View File

@ -7,16 +7,14 @@ type t =
center_pq : Coordinate.t ;
center_pa : Coordinate.t ;
center_qc : Coordinate.t ;
f12_factor : F12factor.t option;
range_separation : float option;
zero_m_func : t -> float array ;
basis : Basis.t ;
}
let zero ?f12_factor ?range_separation zero_m_func =
let zero basis zero_m_func =
{
zero_m_func ;
f12_factor ;
range_separation ;
basis ;
maxm=0 ;
expo_p_inv = 0.;
expo_q_inv = 0.;

4
MOBasis/HF12.ml
View File

@ -208,8 +208,8 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
GeneralBasis.combine [
general_basis ; GeneralBasis.read aux_basis_filename
]
|> Basis.of_nuclei_and_general_basis nuclei
|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
|> Basis.of_nuclei_and_general_basis ~f12 nuclei
|> Simulation.make ~charge ~multiplicity ~nuclei
in
let aux_basis =

16
Simulation.ml
View File

@ -4,8 +4,6 @@ type t = {
nuclei : Nuclei.t;
basis : Basis.t;
ao_basis : AOBasis.t;
f12 : F12factor.t option;
range_separation : float option;
nuclear_repulsion : float;
}
@ -15,14 +13,12 @@ let electrons t = t.electrons
let basis t = t.basis
let ao_basis t = t.ao_basis
let nuclear_repulsion t = t.nuclear_repulsion
let range_separation t = t.range_separation
let f12 t = t.f12
let range_separation t = Basis.range_separation t.basis
let f12 t = Basis.f12 t.basis
let make ?cartesian:(cartesian=false)
?multiplicity:(multiplicity=1)
?charge:(charge=0)
?f12
?range_separation
~nuclei
basis
=
@ -40,7 +36,7 @@ let make ?cartesian:(cartesian=false)
in
let ao_basis =
AOBasis.make ?f12 ~basis ~cartesian nuclei
AOBasis.make ~basis ~cartesian nuclei
in
let nuclear_repulsion =
@ -48,7 +44,7 @@ let make ?cartesian:(cartesian=false)
in
{
charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; range_separation ;
charge ; basis ; nuclei ; electrons ; ao_basis ;
nuclear_repulsion ;
}
@ -58,9 +54,9 @@ let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?range_se
Nuclei.of_filename nuclei
in
let basis =
Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
Basis.of_nuclei_and_basis_filenames ?f12 ?range_separation ~nuclei (basis_filename :: aux_basis_filenames)
in
lazy (make ?range_separation ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
lazy (make ~cartesian ~charge ~multiplicity ~nuclei basis)
|> Parallel.broadcast

15
Simulation.mli
View File

@ -28,11 +28,18 @@ val range_separation : t -> float option
val make :
?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
?range_separation:float -> nuclei:Nuclei.t -> Basis.t -> t
?multiplicity:int ->
?charge:int ->
nuclei:Nuclei.t ->
Basis.t -> t
val of_filenames :
?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
?range_separation: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t
?multiplicity:int ->
?charge:int ->
?f12:F12factor.t ->
?range_separation: float ->
nuclei:string ->
?aux_basis_filenames:string list ->
string -> t