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