LCPQ
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QCaml
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Cleaned code

This commit is contained in:
Anthony Scemama 2019-10-14 14:16:28 +02:00
parent dd98ac29fc
commit 286bcaba5a
2 changed files with 76 additions and 93 deletions
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83
CI/F12CI.ml
View File

@ -24,7 +24,11 @@ let eigensystem t = Lazy.force t.eigensystem
let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
let integrals = [
let one_e _ _ _ = 0. in
let hf12_s, hf12_o, hf12m_s, hf12m_o = hf12_integrals in
let { HF12.
simulation ; aux_basis ;
hf12 ; hf12_anti ;
hf12_single ; hf12_single_anti } = hf12_integrals
in
let kia = De.alfa ki and kib = De.beta ki
and kja = De.alfa kj and kjb = De.beta kj
in
@ -37,14 +41,14 @@ let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
in
let two_e i j k l s s' =
if s' = Spin.other s then
hf12_o.{i,j,k,l} -. 1. *. (
(List.fold_left (fun accu m -> accu +. hf12m_o.{m,i,j,k,l}) 0. mo_a) +.
(List.fold_left (fun accu m -> accu +. hf12m_o.{m,j,i,l,k}) 0. mo_b)
hf12.{i,j,k,l} -. 1. *. (
(List.fold_left (fun accu m -> accu +. hf12_single.{m,i,j,k,l}) 0. mo_a) +.
(List.fold_left (fun accu m -> accu +. hf12_single.{m,j,i,l,k}) 0. mo_b)
)
else
hf12_s.{i,j,k,l} -. 1. *. (
(List.fold_left (fun accu m -> accu +. hf12m_s.{m,i,j,k,l}) 0. mo_a) +.
(List.fold_left (fun accu m -> accu +. hf12m_s.{m,j,i,l,k}) 0. mo_b)
hf12_anti.{i,j,k,l} -. 1. *. (
(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,i,j,k,l}) 0. mo_a) +.
(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,j,i,l,k}) 0. mo_b)
)
in
(one_e, two_e)
@ -128,8 +132,6 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
let eigenvectors, eigenvalues =
(* Column dressing
*)
let delta = lacpy delta in
Mat.scal f delta;
for k=1 to state-1 do
@ -166,65 +168,10 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
in
(* Diagonal dressing *)
(*
let diagonal =
Vec.init (Matrix.dim1 m_H) (fun i ->
Matrix.get m_H i i +.
if (abs_float psi.{i,state} > 1.e-8) then
delta.{i,state} /. psi.{i,state}
else 0.
)
in
let matrix_prod c =
let w =
Matrix.mm ~transa:`T m_H c
|> Matrix.to_mat
in
for i=1 to (Mat.dim1 w) do
w.{i,state} <- w.{i,state} +. delta.{i,state}
done;
Matrix.dense_of_mat w
in
*)
Parallel.broadcast (lazy (
Davidson.make ~threshold:1.e-9 ~guess:psi ~n_states:state diagonal matrix_prod
))
(*
let m_H = Matrix.to_mat m_H |> lacpy in
*)
(* DIAGONAL TEST
for i=1 to Mat.dim1 m_H do
if (abs_float psi.{i,state} > 1.e-8) then
m_H.{i,i} <- m_H.{i,i} +. delta.{i,state} /. psi.{i,state};
done;
*)
(* COLUMN TEST
for i=1 to Mat.dim1 m_H do
let d = delta.{i,state} /. psi.{column_idx,state} in
m_H.{i,column_idx} <- m_H.{i,column_idx} +. d;
if (i <> column_idx) then
begin
m_H.{column_idx,i} <- m_H.{column_idx,i} +. d;
m_H.{column_idx,column_idx} <- m_H.{column_idx,column_idx} -.
d *. psi.{i,state}
end
done;
*)
(*
let m_v = syev m_H in
m_H, m_v
*)
in
@ -240,6 +187,14 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
Printf.printf "F12 Convergence : %e %f\n" conv (eigenvalues.{state}
+. Simulation.nuclear_repulsion simulation);
(*
let cabs_singles =
let f =
Fock.make_rhf ~density ~ao_basis:large_ao_basis
in
in
*)
if conv > threshold then
iteration ~state eigenvectors
else

86
MOBasis/HF12.ml
View File

@ -4,10 +4,25 @@ open Lacaml.D
module Fis = FourIdxStorage
type t = (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
* (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
type q = (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
type t = {
simulation : Simulation.t ;
aux_basis : MOBasis.t ;
hf12 : q ; (* hf12.{i,j,k,l} = \sum_{ab} <ij|H|ab> <ab|F12|kl>
+ \sum_{am} <ij|H|am> <am|F12|kl>
+ \sum_{bm} <ij|H|mb> <mb|F12|kl>
*)
hf12_anti: q ; (* hf12_anti.{i,j,k,l} =
\sum_{ab} (<ij|H|ab> - <ij|H|ba>) (<ab|F12|kl> - <ab|F12|lk>)
+ \sum_{am} (<ij|H|am> - <ij|H|ma>) (<am|F12|kl> - <am|F12|lk>)
+ \sum_{bm} (<ij|H|mb> - <ij|H|bm>) (<mb|F12|kl> - <mb|F12|lk>)
*)
hf12_single : q ; (* hf12.{m,i,j,k,l} = \sum_{a} <ij|H|am> <am|F12|kl> *)
hf12_single_anti: q ; (* hf12_anti.{m,i,j,k,l} =
\sum_{ab} (<ij|H|am> - <ij|H|ma>) (<am|F12|kl> - <am|F12|lk>) *)
}
let make ~simulation ~mo_basis ~aux_basis_filename () =
@ -16,22 +31,23 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
let mo_num = MOBasis.size mo_basis in
(* Add auxiliary basis set *)
let aux_basis =
let s =
let charge = Charge.to_int @@ Simulation.charge simulation
and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation
and nuclei = Simulation.nuclei simulation
in
let general_basis =
Basis.general_basis @@ Simulation.basis simulation
in
GeneralBasis.combine [
general_basis ; GeneralBasis.read aux_basis_filename
]
|> Basis.of_nuclei_and_general_basis nuclei
|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
let simulation =
let charge = Charge.to_int @@ Simulation.charge simulation
and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation
and nuclei = Simulation.nuclei simulation
in
MOBasis.of_mo_basis s mo_basis
let general_basis =
Basis.general_basis @@ Simulation.basis simulation
in
GeneralBasis.combine [
general_basis ; GeneralBasis.read aux_basis_filename
]
|> Basis.of_nuclei_and_general_basis nuclei
|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
in
let aux_basis =
MOBasis.of_mo_basis simulation mo_basis
in
let aux_num = MOBasis.size aux_basis in
@ -47,11 +63,17 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
(* Compute the <ij|QHF|kl> integrals *)
if Parallel.master then Printf.eprintf "Computing HF12 integrals\n%!";
let result_s, result_o, resultm_s, resultm_o =
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num |] ,
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num |] ,
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num ; mo_num |] ,
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| mo_num ; mo_num ; mo_num ; mo_num ; mo_num |]
let hf12, hf12_anti, hf12_single, hf12_single_anti =
let create4 n =
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| n ; n ; n ; n |]
in
let create5 n =
Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| n ; n ; n ; n ; n |]
in
create4 mo_num ,
create4 mo_num ,
create5 mo_num ,
create5 mo_num
in
@ -200,11 +222,11 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
|> Stream.iter (fun (hf_s, hf_o, hfm_s, hfm_o, j, l) ->
for k=1 to mo_num do
for i=1 to mo_num do
result_s.{i,j,k,l} <- hf_s.{i,k} ;
result_o.{i,j,k,l} <- hf_o.{i,k} ;
hf12.{i,j,k,l} <- hf_o.{i,k} ;
hf12_anti.{i,j,k,l} <- hf_s.{i,k} ;
for m=1 to mo_num do
resultm_s.{m,i,j,k,l} <- hfm_s.{m,i,k} ;
resultm_o.{m,i,j,k,l} <- hfm_o.{m,i,k}
hf12_single.{m,i,j,k,l} <- hfm_o.{m,i,k} ;
hf12_single_anti.{m,i,j,k,l} <- hfm_s.{m,i,k}
done
done
done );
@ -224,7 +246,13 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
Printf.printf "%!";
*)
Parallel.broadcast (lazy (result_s, result_o, resultm_s, resultm_o) )
let result =
{ simulation ; aux_basis ;
hf12 ; hf12_anti ;
hf12_single ; hf12_single_anti
}
in
Parallel.broadcast (lazy result)