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Renamed mu_erf into range_separation

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Anthony Scemama 2020-05-08 00:33:43 +02:00
parent 712115fdcc
commit 29eb18bc19
8 changed files with 31 additions and 31 deletions
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4
Basis/ERI_lr.ml
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@ -16,9 +16,9 @@ module T = struct
let zero_m z = let zero_m z =
let mu_erf = let mu_erf =
match z.mu_erf with match z.range_separation with
| Some x -> x | Some x -> x
| None -> 0.5 (* TODO invalid_arg "mu_erf is None" *) | None -> 0.5 (* TODO invalid_arg "range_separation is None" *)
in in
let m = mu_erf *. mu_erf in let m = mu_erf *. mu_erf in
let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in

8
Basis/TwoElectronRR.ml
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@ -301,7 +301,7 @@ let rec hvrr_two_e
let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float Zmap.t = let contracted_class_shell_pair_couple ~zero_m ?range_separation shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in
@ -340,7 +340,7 @@ let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float
let norm_pq_sq = Co.dot center_pq center_pq in let norm_pq_sq = Co.dot center_pq center_pq in
let expo_p_inv = Psp.exponent_inv sp_ab in let expo_p_inv = Psp.exponent_inv sp_ab in
let expo_q_inv = Psp.exponent_inv sp_cd in let expo_q_inv = Psp.exponent_inv sp_cd in
let zero = Zp.zero ?mu_erf zero_m in let zero = Zp.zero ?range_separation zero_m in
let zero_m_array = zero_m let zero_m_array = zero_m
{ zero with { zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
@ -411,7 +411,7 @@ let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float
let contracted_class_atomic_shell_pair_couple ~zero_m ?mu_erf atomic_shell_pair_couple : float Zmap.t = let contracted_class_atomic_shell_pair_couple ~zero_m ?range_separation atomic_shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in 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 ?mu_erf atomic_shell_pair_
let norm_pq_sq = Co.dot center_pq center_pq in let norm_pq_sq = Co.dot center_pq center_pq in
let expo_q_inv = Psp.exponent_inv sp_cd in let expo_q_inv = Psp.exponent_inv sp_cd in
let zero = Zp.zero ?mu_erf zero_m in let zero = Zp.zero ?range_separation zero_m in
let zero_m_array = zero_m let zero_m_array = zero_m
{ zero with { zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;

12
Basis/TwoElectronRRVectorized.ml
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@ -142,7 +142,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and vrr_v m angMom_a angMom_c = and vrr_v m angMom_a angMom_c =
match (angMom_a.Po.tot, angMom_c.Po.tot) with match (angMom_a.Po.tot, angMom_c.Po.tot) with
| (i,0) -> Some (vrr0_v angMom_a).(m) | (_,0) -> Some (vrr0_v angMom_a).(m)
| (_,_) -> | (_,_) ->
let key = Zkey.of_powers_six angMom_a angMom_c in let key = Zkey.of_powers_six angMom_a angMom_c in
@ -577,7 +577,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = let contracted_class_shell_pairs ~zero_m ?range_separation ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let sp = Csp.shell_pairs shell_p let sp = Csp.shell_pairs shell_p
and sq = Csp.shell_pairs shell_q and sq = Csp.shell_pairs shell_q
@ -652,7 +652,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
Co.dot center_pq center_pq Co.dot center_pq center_pq
in in
let zero = Zp.zero ?mu_erf zero_m in let zero = Zp.zero ?range_separation zero_m in
let zero_m_array = let zero_m_array =
zero_m zero_m
{zero with {zero with
@ -761,7 +761,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
z = (center_qc Co.Z).(cd) ; z = (center_qc Co.Z).(cd) ;
}) })
in in
Array.iteri (fun ab shell_ab -> Array.iteri (fun ab _shell_ab ->
let center_pa = Coordinate.make { Coordinate. let center_pa = Coordinate.make { Coordinate.
x = (center_pa Co.X).(ab) ; x = (center_pa Co.X).(ab) ;
y = (center_pa Co.Y).(ab) ; y = (center_pa Co.Y).(ab) ;
@ -769,7 +769,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
} }
in in
let zero_m_array_tmp = let zero_m_array_tmp =
Array.mapi (fun cd shell_cd -> Array.mapi (fun cd _shell_cd ->
if (abs_float coef.(ab).(cd) < cutoff) then if (abs_float coef.(ab).(cd) < cutoff) then
empty empty
else else
@ -783,7 +783,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
let norm_pq_sq = let norm_pq_sq =
x *. x +. y *. y +. z *. z x *. x +. y *. y +. z *. z
in in
let zero = Zp.zero ?mu_erf zero_m in let zero = Zp.zero ?range_separation zero_m in
zero_m {zero with zero_m {zero with
maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
center_pq = Coordinate.make Coordinate.{x ; y ; z} ; center_pq = Coordinate.make Coordinate.{x ; y ; z} ;

6
Basis/Zero_m_parameters.ml
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@ -8,15 +8,15 @@ type t =
center_pa : Coordinate.t ; center_pa : Coordinate.t ;
center_qc : Coordinate.t ; center_qc : Coordinate.t ;
f12_factor : F12factor.t option; f12_factor : F12factor.t option;
mu_erf : float option; range_separation : float option;
zero_m_func : t -> float array ; zero_m_func : t -> float array ;
} }
let zero ?f12_factor ?mu_erf zero_m_func = let zero ?f12_factor ?range_separation zero_m_func =
{ {
zero_m_func ; zero_m_func ;
f12_factor ; f12_factor ;
mu_erf; range_separation ;
maxm=0 ; maxm=0 ;
expo_p_inv = 0.; expo_p_inv = 0.;
expo_q_inv = 0.; expo_q_inv = 0.;

12
Simulation.ml
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@ -5,7 +5,7 @@ type t = {
basis : Basis.t; basis : Basis.t;
ao_basis : AOBasis.t; ao_basis : AOBasis.t;
f12 : F12factor.t option; f12 : F12factor.t option;
mu_erf : float option; range_separation : float option;
nuclear_repulsion : float; nuclear_repulsion : float;
} }
@ -15,14 +15,14 @@ let electrons t = t.electrons
let basis t = t.basis let basis t = t.basis
let ao_basis t = t.ao_basis let ao_basis t = t.ao_basis
let nuclear_repulsion t = t.nuclear_repulsion let nuclear_repulsion t = t.nuclear_repulsion
let mu_erf t = t.mu_erf let range_separation t = t.range_separation
let f12 t = t.f12 let f12 t = t.f12
let make ?cartesian:(cartesian=false) let make ?cartesian:(cartesian=false)
?multiplicity:(multiplicity=1) ?multiplicity:(multiplicity=1)
?charge:(charge=0) ?charge:(charge=0)
?f12 ?f12
?mu_erf ?range_separation
~nuclei ~nuclei
basis basis
= =
@ -48,12 +48,12 @@ let make ?cartesian:(cartesian=false)
in in
{ {
charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; mu_erf ; charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; range_separation ;
nuclear_repulsion ; nuclear_repulsion ;
} }
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~nuclei ?(aux_basis_filenames=[]) basis_filename = let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?range_separation ~nuclei ?(aux_basis_filenames=[]) basis_filename =
let nuclei = let nuclei =
Nuclei.of_filename nuclei Nuclei.of_filename nuclei
in in
@ -61,6 +61,6 @@ let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~
Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames) Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
in in
lazy (make ?mu_erf ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis) lazy (make ?range_separation ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
|> Parallel.broadcast |> Parallel.broadcast

6
Simulation.mli
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@ -21,7 +21,7 @@ val nuclear_repulsion : t -> float
val f12 : t -> F12factor.t option val f12 : t -> F12factor.t option
(** f12 correlation factor *) (** f12 correlation factor *)
val mu_erf : t -> float option val range_separation : t -> float option
(** Range-separation parameter of the electron repulsion integrals potential *) (** Range-separation parameter of the electron repulsion integrals potential *)
(** {1 Creation} *) (** {1 Creation} *)
@ -29,10 +29,10 @@ val mu_erf : t -> float option
val make : val make :
?cartesian:bool -> ?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
?mu_erf:float -> nuclei:Nuclei.t -> Basis.t -> t ?range_separation:float -> nuclei:Nuclei.t -> Basis.t -> t
val of_filenames : val of_filenames :
?cartesian:bool -> ?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
?mu_erf: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t ?range_separation: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t

12
run_integrals.ml
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@ -1,7 +1,7 @@
let out_file : string option ref = ref None let out_file : string option ref = ref None
let basis_file : string option ref = ref None let basis_file : string option ref = ref None
let nuclei_file : string option ref = ref None let nuclei_file : string option ref = ref None
let mu_erf : float option ref = ref None let range_separation : float option ref = ref None
let speclist = [ let speclist = [
@ -9,7 +9,7 @@ let speclist = [
"File containing the atomic basis set") ; "File containing the atomic basis set") ;
( "-x" , Arg.String (fun x -> nuclei_file := Some x), ( "-x" , Arg.String (fun x -> nuclei_file := Some x),
"File containing the nuclear coordinates") ; "File containing the nuclear coordinates") ;
( "-m" , Arg.Float (fun x -> mu_erf := Some x), ( "-m" , Arg.Float (fun x -> range_separation := Some x),
"Value of mu, the range separation factor.") ; "Value of mu, the range separation factor.") ;
] ]
@ -22,11 +22,11 @@ let run () =
match !nuclei_file with match !nuclei_file with
| None -> raise (Invalid_argument "Coordinate file should be specified with -x") | None -> raise (Invalid_argument "Coordinate file should be specified with -x")
| Some x -> x | Some x -> x
and mu_erf = !mu_erf and range_separation = !range_separation
in in
let s = let s =
Simulation.of_filenames ?mu_erf ~nuclei:nuclei_file basis_file Simulation.of_filenames ?range_separation ~nuclei:nuclei_file basis_file
in in
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s; print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
@ -43,8 +43,8 @@ let run () =
NucInt.to_file ~filename:("Nuc.dat") eN_ints; NucInt.to_file ~filename:("Nuc.dat") eN_ints;
KinInt.to_file ~filename:("Kin.dat") kin_ints; KinInt.to_file ~filename:("Kin.dat") kin_ints;
ERI.to_file ~filename:("ERI.dat") ee_ints; ERI.to_file ~filename:("ERI.dat") ee_ints;
match mu_erf with match range_separation with
| Some mu_erf -> | Some _mu ->
ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis) ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
| None -> () | None -> ()

2
run_tests.ml
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@ -27,7 +27,7 @@ let () =
in in
let simulation_closed_shell = let simulation_closed_shell =
Simulation.of_filenames ~mu_erf:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file Simulation.of_filenames ~range_separation:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
in in
let ao_basis = let ao_basis =