LCPQ
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QCaml
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Rephasing

This commit is contained in:
Anthony Scemama 2019-11-14 10:58:57 +01:00
parent f93b2fe0a6
commit 08e41378dd
8 changed files with 45 additions and 28 deletions
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4
CI/CI.ml
View File

@ -676,7 +676,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
Parallel.broadcast (lazy result)
in
let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
eigenvectors, eigenvalues
(Conventions.rephase eigenvectors), eigenvalues
in
let eigensystem_direct () =
@ -702,7 +702,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
Parallel.broadcast (lazy result)
in
let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
eigenvectors, eigenvalues
(Conventions.rephase eigenvectors), eigenvalues
in
match algo with

13
CI/F12CI.ml
View File

@ -190,6 +190,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
let rec iteration ~state psi =
(*
Format.printf "%a@." DeterminantSpace.pp_det_space @@ CI.det_space ci;
Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat psi;
*)
let column_idx = iamax (Mat.to_col_vecs psi).(state-1) in
let delta =
@ -197,6 +201,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
dressing_vector ~frozen_core hf12_integrals psi ci
|> Matrix.to_mat
in
(*
Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat delta;
*)
Printf.printf "Cmax : %e\n" psi.{column_idx,state};
Printf.printf "Norm : %e\n" (sqrt (gemm ~transa:`T delta delta).{state,state});
@ -251,10 +259,13 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
Parallel.broadcast (lazy (
Davidson.make ~threshold:1.e-9 ~guess:psi ~n_states:state diagonal matrix_prod
Davidson.make ~threshold:1.e-10 ~guess:psi ~n_states:state diagonal matrix_prod
))
in
let eigenvectors =
Conventions.rephase eigenvectors
in
Vec.iter (fun energy -> Printf.printf "%g\t" energy) eigenvalues;

4
MOBasis/MOBasis.ml
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@ -41,6 +41,7 @@ let two_e_ints t = Lazy.force t.ee_ints
let f12_ints t = Lazy.force t.f12_ints
let one_e_ints t = Lazy.force t.one_e_ints
let mo_energies t =
let m_C = mo_coef t in
let f =
@ -138,6 +139,7 @@ let of_mo_basis simulation other =
in
(* Gram-Schmidt Orthonormalization *)
gemm m_X @@ (Util.qr_ortho @@ gemm ~transa:`T m_X result)
|> Conventions.rephase
in
let mo_occupation =
@ -152,8 +154,6 @@ let of_mo_basis simulation other =
let pp_mo ?(start=1) ?finish ppf t =
let open Lacaml.Io in
let rows = Mat.dim1 t.mo_coef

1
MOBasis/MOBasis.mli
View File

@ -55,7 +55,6 @@ val size : t -> int
val mo_energies : t -> Vec.t
(** Fock MO energies *)
(** {1 Creators} *)
val make : simulation:Simulation.t ->

3
SCF/Guess.ml
View File

@ -17,6 +17,7 @@ let hcore_guess ao_basis =
and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
in
Mat.add eN_ints kin_ints
|> Conventions.rephase
let huckel_guess ao_basis =
@ -46,6 +47,7 @@ let huckel_guess ao_basis =
else
diag.{i}
)
|> Conventions.rephase
let make ?(nocc=0) ~guess ao_basis =
@ -66,6 +68,7 @@ let test_case ao_basis =
Lacaml.D.Mat.add
(AOBasis.eN_ints ao_basis |> NucInt.matrix)
(AOBasis.kin_ints ao_basis |> KinInt.matrix)
|> Conventions.rephase
|> Lacaml.D.Mat.to_array
in
Array.iteri (fun i x ->

41
SCF/HartreeFock.ml
View File

@ -188,8 +188,6 @@ let exchange_energy t =
let make
?kind
?guess:(guess=`Huckel)
@ -348,6 +346,7 @@ let make
(* MOs in AO basis *)
let m_C =
gemm m_X m_C'
|> Conventions.rephase
in
(* Hartree-Fock energy *)
@ -542,6 +541,7 @@ let make
(* MOs in AO basis *)
let m_C =
gemm m_X m_C'
|> Conventions.rephase
in
(* Hartree-Fock energy *)
@ -672,25 +672,26 @@ let pp_summary ppf t =
let ha_to_ev = Constants.ha_to_ev in
let e = eigenvalues t in
Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth);
Format.fprintf ppf "@[<v>";
print "One-electron energy" (kin_energy t +. eN_energy t) ;
print "Kinetic" (kin_energy t) ;
print "Potential" (eN_energy t) ;
line () ;
print "Two-electron energy" (coulomb_energy t +. exchange_energy t) ;
print "Coulomb" (coulomb_energy t) ;
print "Exchange" (exchange_energy t) ;
line ();
print "HF HOMO" (ha_to_ev *. e.{nocc t});
print "HF LUMO" (ha_to_ev *. e.{nocc t + 1});
print "HF LUMO-LUMO" (ha_to_ev *. (e.{nocc t + 1} -. e.{nocc t }));
line ();
print "Electronic energy" (energy t -. nuclear_repulsion t) ;
print "Nuclear repulsion" (nuclear_repulsion t) ;
print "Hartree-Fock energy" (energy t) ;
Format.fprintf ppf "@]";
Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth)
; Format.fprintf ppf "@[<v>"
; print "One-electron energy" (kin_energy t +. eN_energy t)
; print "Kinetic" (kin_energy t)
; print "Potential" (eN_energy t)
; line ()
; print "Two-electron energy" (coulomb_energy t +. exchange_energy t)
; print "Coulomb" (coulomb_energy t)
; print "Exchange" (exchange_energy t)
; line ()
; print "HF HOMO" (ha_to_ev *. e.{nocc t})
; print "HF LUMO" (ha_to_ev *. e.{nocc t + 1})
; print "HF LUMO-LUMO" (ha_to_ev *. (e.{nocc t + 1} -. e.{nocc t }))
; line ()
; print "Electronic energy" (energy t -. nuclear_repulsion t)
; print "Nuclear repulsion" (nuclear_repulsion t)
; print "Hartree-Fock energy" (energy t)
; Format.fprintf ppf "@]"
; Format.fprintf ppf "@[%s@]@;" (Printing.line ~c:'=' linewidth)
let pp_hf ppf t =

5
Utils/Davidson.ml
View File

@ -136,11 +136,14 @@ let make
Mat.of_col_vecs_list u_proposed
in
let maxu = lange u_proposed ~norm:`M in
let thr = maxu *. 0.001 in
let thr = maxu *. 0.00001 in
let u_proposed =
Mat.map (fun x -> if abs_float x < thr then 0. else x) u_proposed
|> Mat.to_col_vecs_list
in
(*
Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat m_new_U;
*)
if residual_norm > threshold && macro > 0 then

2
run_hartree_fock.ml
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@ -71,7 +71,7 @@ let () =
Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf
(*
let mos = MOBasis.of_hartree_fock hf in
; let mos = MOBasis.of_hartree_fock hf in
Format.fprintf ppf "@[%a@]@." (fun ppf x -> MOBasis.pp_mo ppf x) mos
*)