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Cleaned code
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parent
dd98ac29fc
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286bcaba5a
83
CI/F12CI.ml
83
CI/F12CI.ml
@ -24,7 +24,11 @@ let eigensystem t = Lazy.force t.eigensystem
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let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
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let integrals = [
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let one_e _ _ _ = 0. in
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let hf12_s, hf12_o, hf12m_s, hf12m_o = hf12_integrals in
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let { HF12.
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simulation ; aux_basis ;
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hf12 ; hf12_anti ;
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hf12_single ; hf12_single_anti } = hf12_integrals
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in
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let kia = De.alfa ki and kib = De.beta ki
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and kja = De.alfa kj and kjb = De.beta kj
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in
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@ -37,14 +41,14 @@ let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
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in
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let two_e i j k l s s' =
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if s' = Spin.other s then
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hf12_o.{i,j,k,l} -. 1. *. (
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(List.fold_left (fun accu m -> accu +. hf12m_o.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12m_o.{m,j,i,l,k}) 0. mo_b)
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hf12.{i,j,k,l} -. 1. *. (
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(List.fold_left (fun accu m -> accu +. hf12_single.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12_single.{m,j,i,l,k}) 0. mo_b)
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)
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else
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hf12_s.{i,j,k,l} -. 1. *. (
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(List.fold_left (fun accu m -> accu +. hf12m_s.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12m_s.{m,j,i,l,k}) 0. mo_b)
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hf12_anti.{i,j,k,l} -. 1. *. (
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(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,j,i,l,k}) 0. mo_b)
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)
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in
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(one_e, two_e)
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@ -128,8 +132,6 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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let eigenvectors, eigenvalues =
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(* Column dressing
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*)
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let delta = lacpy delta in
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Mat.scal f delta;
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for k=1 to state-1 do
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@ -166,65 +168,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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in
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(* Diagonal dressing *)
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(*
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let diagonal =
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Vec.init (Matrix.dim1 m_H) (fun i ->
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Matrix.get m_H i i +.
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if (abs_float psi.{i,state} > 1.e-8) then
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delta.{i,state} /. psi.{i,state}
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else 0.
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)
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in
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let matrix_prod c =
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let w =
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Matrix.mm ~transa:`T m_H c
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|> Matrix.to_mat
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in
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for i=1 to (Mat.dim1 w) do
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w.{i,state} <- w.{i,state} +. delta.{i,state}
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done;
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Matrix.dense_of_mat w
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in
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*)
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Parallel.broadcast (lazy (
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Davidson.make ~threshold:1.e-9 ~guess:psi ~n_states:state diagonal matrix_prod
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))
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(*
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let m_H = Matrix.to_mat m_H |> lacpy in
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*)
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(* DIAGONAL TEST
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for i=1 to Mat.dim1 m_H do
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if (abs_float psi.{i,state} > 1.e-8) then
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m_H.{i,i} <- m_H.{i,i} +. delta.{i,state} /. psi.{i,state};
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done;
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*)
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(* COLUMN TEST
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for i=1 to Mat.dim1 m_H do
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let d = delta.{i,state} /. psi.{column_idx,state} in
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m_H.{i,column_idx} <- m_H.{i,column_idx} +. d;
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if (i <> column_idx) then
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begin
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m_H.{column_idx,i} <- m_H.{column_idx,i} +. d;
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m_H.{column_idx,column_idx} <- m_H.{column_idx,column_idx} -.
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d *. psi.{i,state}
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end
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done;
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*)
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(*
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let m_v = syev m_H in
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m_H, m_v
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*)
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in
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@ -240,6 +187,14 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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Printf.printf "F12 Convergence : %e %f\n" conv (eigenvalues.{state}
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+. Simulation.nuclear_repulsion simulation);
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(*
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let cabs_singles =
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let f =
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Fock.make_rhf ~density ~ao_basis:large_ao_basis
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in
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in
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*)
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if conv > threshold then
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iteration ~state eigenvectors
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else
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@ -4,10 +4,25 @@ open Lacaml.D
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module Fis = FourIdxStorage
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type t = (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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type q = (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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type t = {
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simulation : Simulation.t ;
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aux_basis : MOBasis.t ;
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hf12 : q ; (* hf12.{i,j,k,l} = \sum_{ab} <ij|H|ab> <ab|F12|kl>
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+ \sum_{am} <ij|H|am> <am|F12|kl>
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+ \sum_{bm} <ij|H|mb> <mb|F12|kl>
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*)
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hf12_anti: q ; (* hf12_anti.{i,j,k,l} =
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\sum_{ab} (<ij|H|ab> - <ij|H|ba>) (<ab|F12|kl> - <ab|F12|lk>)
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+ \sum_{am} (<ij|H|am> - <ij|H|ma>) (<am|F12|kl> - <am|F12|lk>)
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+ \sum_{bm} (<ij|H|mb> - <ij|H|bm>) (<mb|F12|kl> - <mb|F12|lk>)
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*)
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hf12_single : q ; (* hf12.{m,i,j,k,l} = \sum_{a} <ij|H|am> <am|F12|kl> *)
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hf12_single_anti: q ; (* hf12_anti.{m,i,j,k,l} =
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\sum_{ab} (<ij|H|am> - <ij|H|ma>) (<am|F12|kl> - <am|F12|lk>) *)
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}
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let make ~simulation ~mo_basis ~aux_basis_filename () =
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@ -16,22 +31,23 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
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let mo_num = MOBasis.size mo_basis in
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(* Add auxiliary basis set *)
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let aux_basis =
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let s =
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let charge = Charge.to_int @@ Simulation.charge simulation
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and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation
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and nuclei = Simulation.nuclei simulation
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in
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let general_basis =
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Basis.general_basis @@ Simulation.basis simulation
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in
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GeneralBasis.combine [
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general_basis ; GeneralBasis.read aux_basis_filename
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]
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|> Basis.of_nuclei_and_general_basis nuclei
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|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
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let simulation =
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let charge = Charge.to_int @@ Simulation.charge simulation
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and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation
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and nuclei = Simulation.nuclei simulation
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in
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MOBasis.of_mo_basis s mo_basis
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let general_basis =
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Basis.general_basis @@ Simulation.basis simulation
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in
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GeneralBasis.combine [
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general_basis ; GeneralBasis.read aux_basis_filename
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]
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|> Basis.of_nuclei_and_general_basis nuclei
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|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
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in
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let aux_basis =
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MOBasis.of_mo_basis simulation mo_basis
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in
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let aux_num = MOBasis.size aux_basis in
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@ -47,11 +63,17 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
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(* Compute the <ij|QHF|kl> integrals *)
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if Parallel.master then Printf.eprintf "Computing HF12 integrals\n%!";
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let result_s, result_o, resultm_s, resultm_o =
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num |] ,
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num |] ,
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num ; mo_num |] ,
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num ; mo_num |]
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let hf12, hf12_anti, hf12_single, hf12_single_anti =
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let create4 n =
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| n ; n ; n ; n |]
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in
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let create5 n =
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| n ; n ; n ; n ; n |]
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in
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create4 mo_num ,
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create4 mo_num ,
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create5 mo_num ,
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create5 mo_num
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in
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@ -200,11 +222,11 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
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|> Stream.iter (fun (hf_s, hf_o, hfm_s, hfm_o, j, l) ->
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for k=1 to mo_num do
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for i=1 to mo_num do
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result_s.{i,j,k,l} <- hf_s.{i,k} ;
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result_o.{i,j,k,l} <- hf_o.{i,k} ;
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hf12.{i,j,k,l} <- hf_o.{i,k} ;
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hf12_anti.{i,j,k,l} <- hf_s.{i,k} ;
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for m=1 to mo_num do
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resultm_s.{m,i,j,k,l} <- hfm_s.{m,i,k} ;
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resultm_o.{m,i,j,k,l} <- hfm_o.{m,i,k}
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hf12_single.{m,i,j,k,l} <- hfm_o.{m,i,k} ;
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hf12_single_anti.{m,i,j,k,l} <- hfm_s.{m,i,k}
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done
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done
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done );
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@ -224,7 +246,13 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
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Printf.printf "%!";
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*)
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Parallel.broadcast (lazy (result_s, result_o, resultm_s, resultm_o) )
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let result =
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{ simulation ; aux_basis ;
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hf12 ; hf12_anti ;
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hf12_single ; hf12_single_anti
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}
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in
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Parallel.broadcast (lazy result)
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