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Merge branch 'master' of gitlab.com:scemama/QCaml
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commit
28aa42c2f9
4
CI/CI.ml
4
CI/CI.ml
@ -676,7 +676,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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Parallel.broadcast (lazy result)
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in
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let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
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eigenvectors, eigenvalues
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(Conventions.rephase eigenvectors), eigenvalues
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in
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let eigensystem_direct () =
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@ -702,7 +702,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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Parallel.broadcast (lazy result)
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in
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let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
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eigenvectors, eigenvalues
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(Conventions.rephase eigenvectors), eigenvalues
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in
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match algo with
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13
CI/F12CI.ml
13
CI/F12CI.ml
@ -210,6 +210,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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let rec iteration ~state psi =
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(*
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Format.printf "%a@." DeterminantSpace.pp_det_space @@ CI.det_space ci;
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Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat psi;
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*)
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let column_idx = iamax (Mat.to_col_vecs psi).(state-1) in
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let delta =
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@ -217,6 +221,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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dressing_vector ~frozen_core hf12_integrals psi ci
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|> Matrix.to_mat
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in
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(*
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Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat delta;
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*)
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Printf.printf "Cmax : %e\n" psi.{column_idx,state};
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Printf.printf "Norm : %e\n" (sqrt (gemm ~transa:`T delta delta).{state,state});
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@ -271,10 +279,13 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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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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Davidson.make ~threshold:1.e-10 ~guess:psi ~n_states:state diagonal matrix_prod
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))
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in
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let eigenvectors =
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Conventions.rephase eigenvectors
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in
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Vec.iter (fun energy -> Printf.printf "%g\t" energy) eigenvalues;
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@ -41,6 +41,7 @@ let two_e_ints t = Lazy.force t.ee_ints
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let f12_ints t = Lazy.force t.f12_ints
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let one_e_ints t = Lazy.force t.one_e_ints
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let mo_energies t =
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let m_C = mo_coef t in
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let f =
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@ -138,6 +139,7 @@ let of_mo_basis simulation other =
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in
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(* Gram-Schmidt Orthonormalization *)
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gemm m_X @@ (Util.qr_ortho @@ gemm ~transa:`T m_X result)
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|> Conventions.rephase
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in
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let mo_occupation =
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@ -152,8 +154,6 @@ let of_mo_basis simulation other =
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let pp_mo ?(start=1) ?finish ppf t =
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let open Lacaml.Io in
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let rows = Mat.dim1 t.mo_coef
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@ -55,7 +55,6 @@ val size : t -> int
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val mo_energies : t -> Vec.t
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(** Fock MO energies *)
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(** {1 Creators} *)
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val make : simulation:Simulation.t ->
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@ -17,6 +17,7 @@ let hcore_guess ao_basis =
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and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
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in
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Mat.add eN_ints kin_ints
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|> Conventions.rephase
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let huckel_guess ao_basis =
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@ -46,6 +47,7 @@ let huckel_guess ao_basis =
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else
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diag.{i}
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)
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|> Conventions.rephase
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let make ?(nocc=0) ~guess ao_basis =
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@ -66,6 +68,7 @@ let test_case ao_basis =
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Lacaml.D.Mat.add
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(AOBasis.eN_ints ao_basis |> NucInt.matrix)
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(AOBasis.kin_ints ao_basis |> KinInt.matrix)
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|> Conventions.rephase
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|> Lacaml.D.Mat.to_array
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in
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Array.iteri (fun i x ->
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@ -188,8 +188,6 @@ let exchange_energy t =
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let make
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?kind
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?guess:(guess=`Huckel)
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@ -348,6 +346,7 @@ let make
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(* MOs in AO basis *)
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let m_C =
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gemm m_X m_C'
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|> Conventions.rephase
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in
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(* Hartree-Fock energy *)
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@ -542,6 +541,7 @@ let make
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(* MOs in AO basis *)
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let m_C =
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gemm m_X m_C'
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|> Conventions.rephase
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in
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(* Hartree-Fock energy *)
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@ -672,25 +672,26 @@ let pp_summary ppf t =
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let ha_to_ev = Constants.ha_to_ev in
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let e = eigenvalues t in
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Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth);
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Format.fprintf ppf "@[<v>";
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print "One-electron energy" (kin_energy t +. eN_energy t) ;
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print "Kinetic" (kin_energy t) ;
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print "Potential" (eN_energy t) ;
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line () ;
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print "Two-electron energy" (coulomb_energy t +. exchange_energy t) ;
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print "Coulomb" (coulomb_energy t) ;
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print "Exchange" (exchange_energy t) ;
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line ();
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print "HF HOMO" (ha_to_ev *. e.{nocc t});
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print "HF LUMO" (ha_to_ev *. e.{nocc t + 1});
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print "HF LUMO-LUMO" (ha_to_ev *. (e.{nocc t + 1} -. e.{nocc t }));
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line ();
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print "Electronic energy" (energy t -. nuclear_repulsion t) ;
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print "Nuclear repulsion" (nuclear_repulsion t) ;
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print "Hartree-Fock energy" (energy t) ;
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Format.fprintf ppf "@]";
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Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth)
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; Format.fprintf ppf "@[<v>"
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; print "One-electron energy" (kin_energy t +. eN_energy t)
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; print "Kinetic" (kin_energy t)
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; print "Potential" (eN_energy t)
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; line ()
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; print "Two-electron energy" (coulomb_energy t +. exchange_energy t)
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; print "Coulomb" (coulomb_energy t)
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; print "Exchange" (exchange_energy t)
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; line ()
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; print "HF HOMO" (ha_to_ev *. e.{nocc t})
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; print "HF LUMO" (ha_to_ev *. e.{nocc t + 1})
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; print "HF LUMO-LUMO" (ha_to_ev *. (e.{nocc t + 1} -. e.{nocc t }))
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; line ()
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; print "Electronic energy" (energy t -. nuclear_repulsion t)
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; print "Nuclear repulsion" (nuclear_repulsion t)
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; print "Hartree-Fock energy" (energy t)
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; Format.fprintf ppf "@]"
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; Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth)
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let pp_hf ppf t =
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@ -136,11 +136,14 @@ let make
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Mat.of_col_vecs_list u_proposed
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in
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let maxu = lange u_proposed ~norm:`M in
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let thr = maxu *. 0.001 in
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let thr = maxu *. 0.00001 in
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let u_proposed =
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Mat.map (fun x -> if abs_float x < thr then 0. else x) u_proposed
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|> Mat.to_col_vecs_list
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in
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(*
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Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat m_new_U;
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*)
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if residual_norm > threshold && macro > 0 then
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@ -20,15 +20,15 @@ external popcnt : int64 -> int32 = "popcnt_bytecode" "popcnt"
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[@@unboxed] [@@noalloc]
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(** popcnt instruction *)
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let popcnt i = popcnt i |> Int32.to_int
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let popcnt i = (popcnt [@inlined] ) i |> Int32.to_int
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external trailz : int64 -> int32 = "trailz_bytecode" "trailz"
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external trailz : int64 -> int32 = "trailz_bytecode" "trailz" "int"
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[@@unboxed] [@@noalloc]
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(** ctz instruction *)
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let trailz i = trailz i |> Int32.to_int
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external leadz : int64 -> int32 = "leadz_bytecode" "leadz"
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external leadz : int64 -> int32 = "leadz_bytecode" "leadz" "int"
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[@@unboxed] [@@noalloc]
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(** bsf instruction *)
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@ -71,7 +71,7 @@ let () =
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf
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(*
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let mos = MOBasis.of_hartree_fock hf in
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; let mos = MOBasis.of_hartree_fock hf in
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Format.fprintf ppf "@[%a@]@." (fun ppf x -> MOBasis.pp_mo ppf x) mos
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*)
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