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Introduced difference of Fock matrices for SCF convergence

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This commit is contained in:
Anthony Scemama 2018-07-04 19:21:45 +02:00
parent 871cb2b6d8
commit 4dec632e5a
2 changed files with 35 additions and 59 deletions
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67
SCF/Fock.ml
View File

@ -16,7 +16,7 @@ module Ao = AOBasis
let make ~density ao_basis =
let make ~density ?(threshold=Constants.epsilon) ao_basis =
let m_P = density
and m_T = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
and m_V = Lazy.force ao_basis.Ao.eN_ints |> NucInt.matrix
@ -30,51 +30,6 @@ let make ~density ao_basis =
and m_K = Array.make_matrix nBas nBas 0.
in
(*
for sigma = 1 to nBas do
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
for lambda = 1 to sigma do
let p =
if lambda < sigma then
2. *. m_P.{lambda,sigma}
else
m_P.{lambda,sigma}
in
if abs_float p > epsilon then
for mu = 1 to nu do
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *.
ERI.get_phys m_G mu lambda nu sigma
done
done
done
done;
for nu = 1 to nBas do
for mu = 1 to nu-1 do
m_J.(mu-1).(nu-1) <- m_J.(nu-1).(mu-1);
done
done;
for nu = 1 to nBas do
let m_Knu = m_K.(nu-1) in
for sigma = 1 to nBas do
for lambda = 1 to nBas do
let p =
0.5 *. m_P.{lambda,sigma}
in
if abs_float p > epsilon then
for mu = 1 to nu do
m_Knu.(mu-1) <- m_Knu.(mu-1) -. p *.
ERI.get_phys m_G mu lambda sigma nu
done
done
done;
for mu = 1 to nu-1 do
m_K.(mu-1).(nu-1) <- m_Knu.(mu-1);
done
done;
*)
for sigma = 1 to nBas do
let m_Ksigma = m_K.(sigma-1) in
for nu = 1 to nBas do
@ -83,7 +38,7 @@ let make ~density ao_basis =
let pJ = m_P.{lambda,sigma}
and pK = 0.5 *. m_P.{lambda,nu}
in
match (abs_float pJ > epsilon , abs_float pK > epsilon, nu < sigma) with
match (abs_float pJ > threshold , abs_float pK > threshold, nu < sigma) with
| (false, false, _) -> ()
| (true , true , true) ->
begin
@ -147,6 +102,24 @@ let make ~density ao_basis =
core = m_Hc ; coulomb = m_J ; exchange = m_K }
let op ~f f1 f2 =
let m_Hc = f1.core
and m_J = f f1.coulomb f2.coulomb
and m_K = f f1.exchange f2.exchange
in
{
fock = Mat.add m_Hc (Mat.add m_J m_K);
core = m_Hc;
coulomb = m_J;
exchange = m_K;
}
let add = op ~f:(fun a b -> Mat.add a b)
let sub = op ~f:(fun a b -> Mat.sub a b)
let pp_fock ppf a =
Format.fprintf ppf "@[<2>";
Format.fprintf ppf "@[ Fock matrix:@[<2>@[%a@]@.]@]" pp_matrix a.fock;

27
SCF/RHF.ml
View File

@ -1,4 +1,5 @@
open Util
open Constants
open Lacaml.D
module Si = Simulation
@ -52,7 +53,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
in
(* SCF iterations *)
let rec loop nSCF iterations energy_prev m_C diis =
let rec loop nSCF iterations energy_prev m_C m_P_prev fock_prev threshold diis =
(* Density matrix over nocc occupied MOs *)
let m_P =
@ -60,18 +61,20 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
in
(* Fock matrix in AO basis *)
let fock =
match fock_prev, threshold > 100. *. threshold_SCF with
| Some fock_prev, true ->
let threshold = 1.e-8 in
Fock.make ~density:(Mat.sub m_P m_P_prev) ~threshold ao_basis
|> Fock.add fock_prev
| _ -> Fock.make ~density:m_P ao_basis
in
let m_F, m_Hc, m_J, m_K =
let x =
Fock.make ~density:m_P ao_basis
in
let x = fock in
x.Fock.fock, x.Fock.core, x.Fock.coulomb, x.Fock.exchange
in
(*
debug_matrix "Fock" m_F;
debug_matrix "Coulomb" m_J;
debug_matrix "Exchange" m_K;
debug_matrix "HCore" m_Hc;
*)
(* Add level shift in AO basis *)
let m_F =
let m_SC =
@ -149,7 +152,7 @@ debug_matrix "HCore" m_Hc;
in
if not converged then
loop (nSCF+1) ( (energy, error, gap) :: iterations) (Some energy) m_C diis
loop (nSCF+1) ( (energy, error, gap) :: iterations) (Some energy) m_C m_P (Some fock) error diis
else
let iterations =
List.rev ( (energy, error, gap) :: iterations )
@ -188,7 +191,7 @@ debug_matrix "HCore" m_Hc;
in
let diis = DIIS.make () in
loop 1 [] None m_C diis
loop 1 [] None m_C m_C None threshold_SCF diis