mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-10-31 19:23:40 +01:00
245 lines
6.6 KiB
OCaml
245 lines
6.6 KiB
OCaml
open Lacaml.D
|
|
open Simulation
|
|
open Constants
|
|
open Util
|
|
|
|
|
|
type t =
|
|
{
|
|
fock : Mat.t ;
|
|
core : Mat.t ;
|
|
coulomb : Mat.t ;
|
|
exchange : Mat.t ;
|
|
}
|
|
|
|
|
|
let fock t = t.fock
|
|
let core t = t.core
|
|
let coulomb t = t.coulomb
|
|
let exchange t = t.exchange
|
|
|
|
|
|
module Ao = AOBasis
|
|
|
|
let make_rhf ~density ?(threshold=Constants.epsilon) ao_basis =
|
|
let m_P = density
|
|
and m_T = Ao.kin_ints ao_basis |> KinInt.matrix
|
|
and m_V = Ao.eN_ints ao_basis |> NucInt.matrix
|
|
and m_G = Ao.ee_ints ao_basis
|
|
in
|
|
let nBas = Mat.dim1 m_T
|
|
in
|
|
|
|
let m_Hc = Mat.add m_T m_V
|
|
and m_J = Array.make_matrix nBas nBas 0.
|
|
and m_K = Array.make_matrix nBas nBas 0.
|
|
in
|
|
|
|
for sigma = 1 to nBas do
|
|
let m_Ksigma = m_K.(sigma-1) in
|
|
for nu = 1 to nBas do
|
|
let m_Jnu = m_J.(nu-1) in
|
|
for lambda = 1 to nBas do
|
|
let pJ = m_P.{lambda,sigma}
|
|
and pK = 0.5 *. m_P.{lambda,nu}
|
|
in
|
|
match (abs_float pJ > threshold , abs_float pK > threshold, nu < sigma) with
|
|
| (false, false, _) -> ()
|
|
| (true , true , true) ->
|
|
begin
|
|
for mu = 1 to nu do
|
|
let integral =
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
in
|
|
if (integral <> 0.) then begin
|
|
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
|
|
end
|
|
done;
|
|
for mu = nu+1 to sigma do
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *.
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
end
|
|
| (true , true , false) ->
|
|
begin
|
|
for mu = 1 to sigma do
|
|
let integral =
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
in
|
|
if (integral <> 0.) then begin
|
|
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
|
|
end
|
|
done;
|
|
for mu = sigma+1 to nu do
|
|
m_Jnu.(mu-1) <-
|
|
m_Jnu.(mu-1) +. pJ *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
end
|
|
| (false, true , _) ->
|
|
for mu = 1 to sigma do
|
|
m_Ksigma.(mu-1) <-
|
|
m_Ksigma.(mu-1) -. pK *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
| (true , false, _) ->
|
|
for mu = 1 to nu do
|
|
m_Jnu.(mu-1) <-
|
|
m_Jnu.(mu-1) +. pJ *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
done
|
|
done;
|
|
for mu = 1 to sigma-1 do
|
|
m_K.(mu-1).(sigma-1) <- m_Ksigma.(mu-1);
|
|
done
|
|
done;
|
|
for nu = 1 to nBas do
|
|
let m_Jnu = m_J.(nu-1) in
|
|
for mu = 1 to nu-1 do
|
|
m_J.(mu-1).(nu-1) <- m_Jnu.(mu-1)
|
|
done
|
|
done;
|
|
|
|
let m_J = Mat.of_array m_J
|
|
and m_K = Mat.of_array m_K
|
|
in
|
|
{ fock = Mat.add m_Hc (Mat.add m_J m_K) ;
|
|
core = m_Hc ; coulomb = m_J ; exchange = m_K }
|
|
|
|
|
|
|
|
let make_uhf ~density_same ~density_other ?(threshold=Constants.epsilon) ao_basis =
|
|
let m_P_a = density_same
|
|
and m_P_b = density_other
|
|
and m_T = Ao.kin_ints ao_basis |> KinInt.matrix
|
|
and m_V = Ao.eN_ints ao_basis |> NucInt.matrix
|
|
and m_G = Ao.ee_ints ao_basis
|
|
in
|
|
let nBas = Mat.dim1 m_T
|
|
in
|
|
|
|
let m_Hc = Mat.add m_T m_V
|
|
and m_J = Array.make_matrix nBas nBas 0.
|
|
and m_K = Array.make_matrix nBas nBas 0.
|
|
in
|
|
|
|
for sigma = 1 to nBas do
|
|
let m_Ksigma = m_K.(sigma-1) in
|
|
for nu = 1 to nBas do
|
|
let m_Jnu = m_J.(nu-1) in
|
|
for lambda = 1 to nBas do
|
|
let pJ = m_P_a.{lambda,sigma} +. m_P_b.{lambda,sigma}
|
|
and pK = m_P_a.{lambda,nu}
|
|
in
|
|
match (abs_float pJ > threshold , abs_float pK > threshold, nu < sigma) with
|
|
| (false, false, _) -> ()
|
|
| (true , true , true) ->
|
|
begin
|
|
for mu = 1 to nu do
|
|
let integral =
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
in
|
|
if (integral <> 0.) then begin
|
|
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
|
|
end
|
|
done;
|
|
for mu = nu+1 to sigma do
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *.
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
end
|
|
| (true , true , false) ->
|
|
begin
|
|
for mu = 1 to sigma do
|
|
let integral =
|
|
ERI.get_phys m_G mu lambda nu sigma
|
|
in
|
|
if (integral <> 0.) then begin
|
|
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
|
|
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
|
|
end
|
|
done;
|
|
for mu = sigma+1 to nu do
|
|
m_Jnu.(mu-1) <-
|
|
m_Jnu.(mu-1) +. pJ *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
end
|
|
| (false, true , _) ->
|
|
for mu = 1 to sigma do
|
|
m_Ksigma.(mu-1) <-
|
|
m_Ksigma.(mu-1) -. pK *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
| (true , false, _) ->
|
|
for mu = 1 to nu do
|
|
m_Jnu.(mu-1) <-
|
|
m_Jnu.(mu-1) +. pJ *. ERI.get_phys m_G mu lambda nu sigma
|
|
done
|
|
done
|
|
done;
|
|
for mu = 1 to sigma-1 do
|
|
m_K.(mu-1).(sigma-1) <- m_Ksigma.(mu-1);
|
|
done
|
|
done;
|
|
for nu = 1 to nBas do
|
|
let m_Jnu = m_J.(nu-1) in
|
|
for mu = 1 to nu-1 do
|
|
m_J.(mu-1).(nu-1) <- m_Jnu.(mu-1)
|
|
done
|
|
done;
|
|
|
|
let m_J = Mat.of_array m_J
|
|
and m_K = Mat.of_array m_K
|
|
in
|
|
{ fock = Mat.add m_Hc (Mat.add m_J m_K) ;
|
|
core = m_Hc ; coulomb = m_J ; exchange = m_K }
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
let op ~f f1 f2 =
|
|
assert (f1.core = f2.core);
|
|
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 scale alpha f1 =
|
|
let m_Hc = f1.core
|
|
and m_J = lacpy f1.coulomb
|
|
and m_K = lacpy f1.exchange
|
|
in
|
|
Mat.scal alpha m_J;
|
|
Mat.scal alpha m_K;
|
|
{
|
|
fock = Mat.add m_Hc (Mat.add m_J m_K);
|
|
core = m_Hc;
|
|
coulomb = m_J;
|
|
exchange = m_K;
|
|
}
|
|
|
|
|
|
|
|
let pp ppf a =
|
|
Format.fprintf ppf "@[<2>";
|
|
Format.fprintf ppf "@[ Fock matrix:@[<2>@[%a@]@.]@]" pp_matrix a.fock;
|
|
Format.fprintf ppf "@[ Core Hamiltonian:@[<2>@[%a@]@.]@]" pp_matrix a.core;
|
|
Format.fprintf ppf "@[ Coulomb matrix:@[<2>@[%a@]@.]@]" pp_matrix a.coulomb;
|
|
Format.fprintf ppf "@[ Exchange matrix:@[<2>@[%a@]@.]@]" pp_matrix a.exchange;
|
|
Format.fprintf ppf "@]"
|
|
|