LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 04:13:33 +01:00
Code Releases Activity

Removed Schwartz screening

Browse Source
This commit is contained in:
Anthony Scemama 2020-09-25 16:00:20 +02:00
parent df59f1c07e
commit 1ff2505f03
4 changed files with 8 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Basis/TwoElectronIntegrals.ml
View File

@ -24,6 +24,7 @@ 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) ~basis shell_pairs =
List.rev_map (fun pair ->
match Cspc.make ~cutoff pair pair with
@ -35,6 +36,7 @@ module Make(T : TwoEI_structure) = struct
) shell_pairs
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|> List.rev_map fst
*)
(* TODO
@ -106,7 +108,6 @@ module Make(T : TwoEI_structure) = struct
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~basis ~cutoff
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
@ -212,7 +213,6 @@ module Make(T : TwoEI_structure) = struct
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~basis ~cutoff
in
if Parallel.master then

2
Basis/TwoElectronIntegrals.mli
View File

@ -24,10 +24,12 @@ module Make : functor (T : TwoEI_structure) ->
sig
include module type of FourIdxStorage
(*
val filter_contracted_shell_pairs :
?cutoff:float -> basis:Basis.t ->
ContractedShellPair.t list -> ContractedShellPair.t list
(** Uses Schwartz screening on contracted shell pairs. *)
*)
val of_basis : Basis.t -> t
(** Compute all ERI's for a given {!Basis.t}. *)

5
MOBasis/Localisation.ml
View File

@ -67,7 +67,7 @@
(* 5. Fonction d'affichage *)
let methode = "Boys_er";; (* Method for th orbitals localization *)
let iteration = 1000000;; (* Maximum number of iteration for each localization *)
let iteration = 1_000_000;; (* Maximum number of iteration for each localization *)
let cc = 10e-6;; (* Convergence criterion *)
let pre_angle = 0.001;; (* Rotation of the matrix with a small angle to improve the convergence *)
let epsilon = 1.;; (* Rotation angle = angle /. epsilon, default value : epsilon = 1. *)
@ -114,7 +114,10 @@ let localize mo_basis separation =
in
let ao_basis = MOBasis.ao_basis mo_basis in
let n_core =
(*
(Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
*)
0
in
let charge = Simulation.charge simulation
|>Charge.to_int

4
SCF/HartreeFock.ml
View File

@ -223,7 +223,6 @@ let make
(* Orthogonalization matrix *)
let m_X =
Ao.ortho ao_basis
|> Util.remove_epsilons
in
(* Overlap matrix *)
@ -277,7 +276,6 @@ let make
(* Density matrix over nocc occupied MOs *)
let m_P =
gemm ~alpha:2. ~transb:`T ~k:nocc m_C m_C
|> Util.remove_epsilons
in
(* Fock matrix in AO basis *)
@ -358,7 +356,6 @@ let make
(* MOs in AO basis *)
let m_C =
gemm m_X m_C'
|> Util.remove_epsilons
|> Conventions.rephase
in
@ -561,7 +558,6 @@ let make
(* MOs in AO basis *)
let m_C =
gemm m_X m_C'
|> Util.remove_epsilons
|> Conventions.rephase
in