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Huckel guess and DIIS OK
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SCF/RHF.ml
55
SCF/RHF.ml
@ -3,7 +3,7 @@ open Lacaml.D
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open Simulation
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let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=0.1)
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?threshold_SCF:(threshold_SCF=1.e-6) simulation =
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?threshold_SCF:(threshold_SCF=1.e-5) simulation =
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(* Number of occupied MOs *)
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let nocc =
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@ -34,8 +34,8 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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and m_V = Lazy.force simulation.eN_ints
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in
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(* Level shift *)
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let m_LS =
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(* Level shift in MO basis *)
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let m_LSmo =
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Array.init (Mat.dim2 m_X) (fun i ->
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if i > nocc then level_shift else 0.)
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|> Vec.of_array
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@ -43,7 +43,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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in
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(* SCF iterations *)
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let rec loop nSCF iterations m_C diis =
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let rec loop nSCF iterations energy_prev m_C diis =
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(* Density matrix over nocc occupied MOs *)
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let m_P =
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@ -58,41 +58,50 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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x.Fock.fock, x.Fock.core, x.Fock.coulomb, x.Fock.exchange
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in
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(* Add level shift in AO basis *)
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let m_F =
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let m_SC =
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gemm m_S m_C
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in
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gemm m_SC (gemm m_LSmo m_SC ~transb:`T)
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|> Mat.add m_F
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in
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(* Fock matrix in orthogonal basis *)
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let m_F_ortho =
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xt_o_x m_F m_X
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in
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let error_fock =
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let fps =
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gemm m_F (gemm m_P m_S)
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and spf =
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gemm m_S (gemm m_P m_F)
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in
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Mat.sub fps spf
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xt_o_x (Mat.sub fps spf) m_X
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in
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let diis =
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DIIS.append ~p:(Mat.as_vec m_F) ~e:(Mat.as_vec error_fock) diis
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DIIS.append ~p:(Mat.as_vec m_F_ortho) ~e:(Mat.as_vec error_fock) diis
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in
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let m_F_diis =
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let x =
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Bigarray.genarray_of_array1 (DIIS.next diis)
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in
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Bigarray.reshape_2 x (Mat.dim1 m_F) (Mat.dim2 m_F)
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Bigarray.reshape_2 x (Mat.dim1 m_F_ortho) (Mat.dim2 m_F_ortho)
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in
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(* Fock matrix in MO basis *)
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let m_Fmo =
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xt_o_x m_F_diis m_C
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|> Mat.add m_LS
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in
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(* MOs in old MO basis *)
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(* MOs in orthogonal MO basis *)
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let m_C', eigenvalues =
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diagonalize_symm m_Fmo
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diagonalize_symm m_F_diis
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in
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(* MOs in AO basis *)
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let m_C =
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gemm m_C m_C'
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gemm m_X m_C'
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in
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(* Hartree-Fock energy *)
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@ -103,7 +112,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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(* Convergence criterion *)
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let error =
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xt_o_x error_fock m_C
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error_fock
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|> Mat.as_vec
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|> amax
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|> abs_float
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@ -117,10 +126,16 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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eigenvalues.{nocc+1} -. eigenvalues.{nocc};
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in
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Printf.printf "%d %16.10f %11.4e %10.4f\n%!" nSCF energy error gap;
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let () =
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match energy_prev with
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| Some energy_prev ->
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Printf.eprintf "%3d %16.10f %16.10f %11.4e %10.4f\n%!" nSCF energy (energy -. energy_prev) error gap
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| None ->
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Printf.eprintf "%3d %16.10f %16s %11.4e %10.4f\n%!" nSCF energy "" error gap
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in
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if not converged then
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loop (nSCF+1) ( (energy, error, gap) :: iterations) m_C diis
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loop (nSCF+1) ( (energy, error, gap) :: iterations) (Some energy) m_C diis
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else
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let iterations =
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List.rev ( (energy, error, gap) :: iterations )
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@ -159,7 +174,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
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in
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let diis = DIIS.make () in
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loop 1 [] m_C diis
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loop 1 [] None m_C diis
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@ -44,7 +44,7 @@ let next diis =
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let a = Mat.make (m+1) (m+1) 1. in
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a.{m+1,m+1} <- 0.;
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ignore @@ lacpy ~b:a (gemm ~transa:`T ~m ~n:m e e);
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if sycon (lacpy a) > 1.e-10 then a
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if sycon (lacpy a) > 1.e-14 then a
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else aux (m-1)
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in
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aux diis.m
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