mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-06 20:43:33 +01:00
Canonical orthogonalization OK in cart. TODO: spherical.
This commit is contained in:
parent
9599c91959
commit
57f8c0710c
@ -77,6 +77,7 @@ let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
|
||||
| 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. )
|
||||
(* TODO \sum_k |coef_k * integral_k| *)
|
||||
| None -> (pair, -1.)
|
||||
) shell_pairs
|
||||
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|
||||
|
@ -7,7 +7,21 @@ type t =
|
||||
| Svd of Mat.t
|
||||
|
||||
|
||||
let make_lowdin ?(thresh=1.e-12) ~overlap =
|
||||
|
||||
|
||||
let make_canonical ~cartesian ~thresh ~overlap =
|
||||
let result =
|
||||
if cartesian then
|
||||
canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
|
||||
else
|
||||
(* TODO *)
|
||||
canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
|
||||
in
|
||||
Canonical result
|
||||
|
||||
|
||||
|
||||
let make_lowdin ~thresh ~overlap =
|
||||
|
||||
let u_vec, u_val = diagonalize_symm overlap in
|
||||
|
||||
@ -26,4 +40,9 @@ let make_lowdin ?(thresh=1.e-12) ~overlap =
|
||||
Lowdin result
|
||||
|
||||
|
||||
let make = make_lowdin
|
||||
|
||||
let make ~cartesian ?(thresh=1.e-12) overlap =
|
||||
(*
|
||||
make_lowdin ~thresh ~overlap
|
||||
*)
|
||||
make_canonical ~cartesian ~thresh ~overlap
|
||||
|
@ -127,7 +127,6 @@ let of_basis basis =
|
||||
|
||||
|
||||
|
||||
|
||||
(** Write all overlap integrals to a file *)
|
||||
let to_file ~filename overlap =
|
||||
|
||||
@ -146,4 +145,3 @@ let to_file ~filename overlap =
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -23,6 +23,7 @@ let make ?guess:(guess=`Hcore) ?max_scf:(max_scf=64)
|
||||
| Svd x -> x
|
||||
in
|
||||
|
||||
|
||||
(* Core Hamiltonian *)
|
||||
let m_Hc =
|
||||
let m_T = Lazy.force simulation.kin_ints
|
||||
|
@ -9,9 +9,15 @@ type t = {
|
||||
kin_ints : KinInt.t lazy_t;
|
||||
ee_ints : ERI.t lazy_t;
|
||||
nuclear_repulsion : float;
|
||||
cartesian : bool;
|
||||
}
|
||||
|
||||
let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
|
||||
let make ?cartesian:(cartesian=true)
|
||||
?multiplicity:(multiplicity=1)
|
||||
?charge:(charge=0)
|
||||
~nuclei
|
||||
basis
|
||||
=
|
||||
|
||||
(* Tune Garbage Collector *)
|
||||
let gc = Gc.get () in
|
||||
@ -29,20 +35,21 @@ let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
|
||||
{
|
||||
charge ;
|
||||
basis ; nuclei ; electrons ; overlap ;
|
||||
overlap_ortho = lazy (Orthonormalization.make (Lazy.force overlap));
|
||||
overlap_ortho = lazy (Orthonormalization.make ~cartesian (Lazy.force overlap));
|
||||
eN_ints = lazy (NucInt.of_basis_nuclei basis nuclei);
|
||||
kin_ints = lazy (KinInt.of_basis basis);
|
||||
ee_ints = lazy (ERI.of_basis basis);
|
||||
nuclear_repulsion = Nuclei.repulsion nuclei;
|
||||
cartesian ;
|
||||
}
|
||||
|
||||
|
||||
let of_filenames ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis_filename =
|
||||
let of_filenames ?cartesian:(cartesian=false) ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis_filename =
|
||||
let nuclei =
|
||||
Nuclei.of_filename nuclei
|
||||
in
|
||||
let basis =
|
||||
Basis.of_nuclei_and_basis_filename ~nuclei basis_filename
|
||||
in
|
||||
make ~charge ~multiplicity ~nuclei basis
|
||||
make ~cartesian ~charge ~multiplicity ~nuclei basis
|
||||
|
||||
|
@ -647,7 +647,7 @@ let matrix = function
|
||||
| _ -> invalid_arg "Not implemented"
|
||||
|
||||
|
||||
let index nx ny nz =
|
||||
let index ~nx ~ny ~nz =
|
||||
let l = nx + ny + nz in
|
||||
((l-nx)*(l-nx+1))/2 + nz + 1
|
||||
|
||||
|
@ -1,3 +1,5 @@
|
||||
(** Conversion from spherical coordinate to cartesian corrdinates. *)
|
||||
|
||||
val matrix : AngularMomentum.t -> float array
|
||||
(** Returns a transformation matrix to rotate between the basis of atom-centered
|
||||
spherical coordinates to x,y,z coordinates.
|
||||
@ -12,12 +14,12 @@ val matrix : AngularMomentum.t -> float array
|
||||
]}
|
||||
*)
|
||||
|
||||
val index : int -> int -> int -> int
|
||||
val index : nx:int -> ny:int -> nz:int -> int
|
||||
(** Unique index given to a triplet of powers. Used to identify a cartesian shell.
|
||||
|
||||
Example:
|
||||
{[
|
||||
let nx, ny, nz = 3, 2, 1 in
|
||||
SphericalToCartesian.index nx ny nz -> 8
|
||||
SphericalToCartesian.index ~nx ~ny ~nz -> 8
|
||||
]}
|
||||
*)
|
||||
|
@ -182,6 +182,20 @@ let xt_o_x ~o ~x =
|
||||
|> gemm ~transa:`T x
|
||||
|
||||
|
||||
let canonical_ortho ?thresh:(thresh=1.e-6) ~overlap c =
|
||||
let d, u, _ = gesvd (lacpy overlap) in
|
||||
let d0 = Vec.sqrt d in
|
||||
let n = Vec.fold (fun accu x -> if x > thresh then accu + 1 else accu) 0 d in
|
||||
let d = Vec.map (fun x ->
|
||||
if x >= thresh then 1. /. x
|
||||
else 0. ) ~y:d d0
|
||||
in
|
||||
if n < Vec.dim d0 then
|
||||
Printf.printf "Removed linear dependencies below %f\n" (1. /. d.{n})
|
||||
;
|
||||
Mat.scal_cols u d ;
|
||||
gemm c u
|
||||
|
||||
|
||||
|
||||
(** {2 Printers} *)
|
||||
|
@ -69,6 +69,10 @@ val diagonalize_symm : Lacaml.D.mat -> Lacaml.D.mat * Lacaml.D.vec
|
||||
val xt_o_x : o:Lacaml.D.mat -> x:Lacaml.D.mat -> Lacaml.D.mat
|
||||
(** Computes X{^T}.O.X *)
|
||||
|
||||
val canonical_ortho: ?thresh:float -> overlap:Lacaml.D.mat -> Lacaml.D.mat -> Lacaml.D.mat
|
||||
(** Canonical orthogonalization. [overlap] is the overlap matrix, and the last argument
|
||||
contains the vectors to orthogonalize. *)
|
||||
|
||||
|
||||
(** {2 Printers} *)
|
||||
val pp_float_array_size : Format.formatter -> float array -> unit
|
||||
|
Loading…
Reference in New Issue
Block a user