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Open-shell FCI OK

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This commit is contained in:
Anthony Scemama 2019-02-26 12:47:23 +01:00
parent b83b23913e
commit 56e146f790
14 changed files with 44 additions and 65 deletions
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6
Basis/AtomicShell.ml
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@ -4,12 +4,12 @@ open Constants
type t = {
expo : float array array;
coef : float array array;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
norm_coef : float array array;
norm_coef_scale : float array;
index : int;
contr : ContractedShell.t array;
index : int;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
}
module Am = AngularMomentum

2
Basis/AtomicShellPair.ml
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@ -5,9 +5,9 @@ exception Null_contribution
type t =
{
contracted_shell_pairs : ContractedShellPair.t list;
atomic_shell_a : AtomicShell.t;
atomic_shell_b : AtomicShell.t;
contracted_shell_pairs : ContractedShellPair.t list;
}

2
Basis/AtomicShellPairCouple.ml
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@ -2,6 +2,7 @@ open Util
type t =
{
contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
atomic_shell_pair_p: AtomicShellPair.t ;
atomic_shell_pair_q: AtomicShellPair.t ;
atomic_shell_a : AtomicShell.t ;
@ -9,7 +10,6 @@ type t =
atomic_shell_c : AtomicShell.t ;
atomic_shell_d : AtomicShell.t ;
ang_mom : AngularMomentum.t ;
contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
}
module Am = AngularMomentum

6
Basis/ContractedShell.ml
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@ -4,12 +4,12 @@ open Constants
type t = {
expo : float array;
coef : float array;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
norm_coef : float array;
norm_coef_scale : float array;
index : int;
prim : PrimitiveShell.t array;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
index : int;
}
module Am = AngularMomentum

2
Basis/ContractedShellPair.ml
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@ -5,9 +5,9 @@ exception Null_contribution
type t =
{
coefs_and_shell_pairs : (float * PrimitiveShellPair.t) list;
shell_a : ContractedShell.t;
shell_b : ContractedShell.t;
coefs_and_shell_pairs : (float * PrimitiveShellPair.t) list;
}

2
Basis/ContractedShellPairCouple.ml
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@ -2,6 +2,7 @@ open Util
type t =
{
coefs_and_shell_pair_couples : (float * PrimitiveShellPairCouple.t) list ;
shell_pair_p: ContractedShellPair.t ;
shell_pair_q: ContractedShellPair.t ;
shell_a : ContractedShell.t ;
@ -9,7 +10,6 @@ type t =
shell_c : ContractedShell.t ;
shell_d : ContractedShell.t ;
ang_mom : AngularMomentum.t ;
coefs_and_shell_pair_couples : (float * PrimitiveShellPairCouple.t) list ;
}
module Am = AngularMomentum

2
Basis/PrimitiveShell.ml
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@ -3,9 +3,9 @@ open Constants
open Coordinate
type t = {
norm_scales : float array lazy_t;
exponent : float;
normalization : float;
norm_scales : float array lazy_t;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
}

8
Basis/PrimitiveShellPair.ml
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@ -3,15 +3,15 @@ open Constants
type t = {
norm_scales : float array lazy_t;
exponent : float; (* {% $\alpha + \beta$ %} *)
exponent_inv : float; (* {% $1/(\alpha + \beta)$ %} *)
a_minus_b_sq : float; (* {% $|A-B|^2$ %} *)
normalization : float; (* [norm_coef_a * norm_coef_b * g], with
{% $g = (\pi/(\alpha+\beta))^(3/2) \exp (-|A-B|^2 \alpha\beta/(\alpha+\beta))$ %} *)
center : Coordinate.t; (* {% $P = (\alpha A + \beta B)/(\alpha+\beta)$ %} *)
center_minus_a : Coordinate.t; (* {% $P - A$ %} *)
a_minus_b : Coordinate.t; (* {% $A - B$ %} *)
a_minus_b_sq : float; (* {% $|A-B|^2$ %} *)
norm_scales : float array lazy_t;
normalization : float; (* [norm_coef_a * norm_coef_b * g], with
{% $g = (\pi/(\alpha+\beta))^(3/2) \exp (-|A-B|^2 \alpha\beta/(\alpha+\beta))$ %} *)
ang_mom : AngularMomentum.t;
shell_a : PrimitiveShell.t;
shell_b : PrimitiveShell.t;

2
Basis/PrimitiveShellPairCouple.ml
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@ -2,6 +2,7 @@ exception NullContribution
type t =
{
zkey_array : Zkey.t array lazy_t;
shell_pair_p: PrimitiveShellPair.t ;
shell_pair_q: PrimitiveShellPair.t ;
shell_a : PrimitiveShell.t ;
@ -9,7 +10,6 @@ type t =
shell_c : PrimitiveShell.t ;
shell_d : PrimitiveShell.t ;
ang_mom : AngularMomentum.t ;
zkey_array : Zkey.t array lazy_t;
}
module Am = AngularMomentum

47
MOBasis/MOBasis.ml
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@ -157,52 +157,25 @@ let make ~simulation ~mo_type ~mo_occupation ~mo_coef () =
let of_rhf hf =
let mo_num = Vec.dim hf.HF.eigenvalues in
let mo_coef = hf.HF.eigenvectors in
let simulation = hf.HF.simulation in
let mo_type = RHF in
let nocc = hf.HF.nocc in
let mo_occupation =
Array.init mo_num (fun i ->
if i < nocc then 2. else 0.)
|> Vec.of_array
in
let result =
let mo_occupation = hf.HF.occupation in
make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
in
(*
let () =
let e = ref 0. in
let t = KinInt.matrix (Lazy.force result.kin_ints) in
let v = NucInt.matrix (Lazy.force result.eN_ints) in
let g = Lazy.force result.ee_ints in
for i = 1 to 5 do
e := !e +. 2. *. (t.{i,i} +. v.{i,i})
done;
Printf.printf "Energy one-e = %20.15f\n" !e;
let e2 = ref 0. in
for i = 1 to 5 do
for j = i+1 to 5 do
e2 := !e2 +. 2. *. (ERI.get_phys g i j i j -.
ERI.get_phys g i j j i)
done;
done;
for i = 1 to 5 do
for j = 1 to 5 do
e2 := !e2 +. ERI.get_phys g i j i j
done;
done;
Printf.printf "Energy two-e = %20.15f\n" !e2;
Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2)
in
*)
result
let of_rohf hf =
let mo_coef = hf.HF.eigenvectors in
let simulation = hf.HF.simulation in
let mo_type = ROHF in
let mo_occupation = hf.HF.occupation in
make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
let of_hartree_fock = function
| HF.RHF hf -> of_rhf hf
| _ -> assert false
| HF.ROHF hf -> of_rohf hf
| HF.UHF _ -> assert false

9
SCF/HartreeFock_type.ml
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@ -5,16 +5,17 @@ type s =
{
simulation : Simulation.t;
guess : Guess.t;
eigenvectors : Lacaml.D.Mat.t ;
eigenvalues : Lacaml.D.Vec.t ;
nocc : int;
eigenvectors : Mat.t ;
eigenvalues : Vec.t ;
occupation : Vec.t ;
iterations : (float * float * float) array;
energy : float ;
nuclear_repulsion : float ;
kin_energy : float ;
eN_energy : float ;
coulomb_energy : float ;
exchange_energy : float ;
iterations : (float * float * float) array;
nocc : int;
}

11
SCF/HartreeFock_type.mli
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@ -1,19 +1,22 @@
open Lacaml.D
(** Data structure representing the output of a Hartree-Fock caculation *)
type s =
{
simulation : Simulation.t; (** Simulation which was used for HF calculation *)
guess : Guess.t; (** Initial guess *)
eigenvectors : Lacaml.D.Mat.t ; (** Final eigenvectors *)
eigenvalues : Lacaml.D.Vec.t ; (** Final eigenvalues *)
nocc : int ; (** Number of occupied MOs *)
eigenvectors : Mat.t ; (** Final eigenvectors *)
eigenvalues : Vec.t ; (** Final eigenvalues *)
occupation : Vec.t ; (** Diagonal of the density matrix *)
iterations : (float * float * float) array;
energy : float ; (** Final energy *)
nuclear_repulsion : float ; (** Nucleus-Nucleus potential energy *)
kin_energy : float ; (** Kinetic energy *)
eN_energy : float ; (** Electron-nucleus potential energy *)
coulomb_energy : float ; (** Electron-Electron potential energy *)
exchange_energy : float ; (** Exchange energy *)
iterations : (float * float * float) array;
nocc : int ; (** Number of occupied MOs *)
(** Energy, convergence and HOMO-LUMO gap of all iterations *)
}

1
SCF/RHF.ml
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@ -174,6 +174,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
eN_energy = Mat.gemm_trace m_P m_V;
coulomb_energy = 0.5 *. Mat.gemm_trace m_P m_J;
exchange_energy = 0.5 *. Mat.gemm_trace m_P m_K;
occupation = Mat.copy_diag m_P;
})
in

1
SCF/ROHF.ml
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@ -265,6 +265,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
0.5 *. (Mat.gemm_trace m_P_b m_J_b);
exchange_energy = 0.5 *. (Mat.gemm_trace m_P_a m_K_a) +.
0.5 *. (Mat.gemm_trace m_P_b m_K_b);
occupation = Mat.copy_diag m_P;
})
in