mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 20:33:36 +01:00
52 lines
1.2 KiB
OCaml
52 lines
1.2 KiB
OCaml
open Linear_algebra
|
|
|
|
type ao = Ao.Ao_dim.t
|
|
type mo = Mo_dim.t
|
|
|
|
type guess =
|
|
| Hcore of (ao,ao) Matrix.t
|
|
| Huckel of (ao,ao) Matrix.t
|
|
| Matrix of (ao,mo) Matrix.t
|
|
|
|
type t = guess
|
|
|
|
module El = Particles.Electrons
|
|
|
|
let hcore_guess ao_basis =
|
|
let eN_ints = Ao.Basis.eN_ints ao_basis
|
|
and kin_ints = Ao.Basis.kin_ints ao_basis
|
|
in
|
|
Matrix.add eN_ints kin_ints
|
|
|
|
|
|
let huckel_guess ao_basis =
|
|
let c = 0.5 *. 1.75 in
|
|
let eN_ints = Ao.Basis.eN_ints ao_basis
|
|
and kin_ints = Ao.Basis.kin_ints ao_basis
|
|
in
|
|
let m_F = Matrix.add eN_ints kin_ints in
|
|
let ao_num = Ao.Basis.size ao_basis
|
|
and overlap = Ao.Basis.overlap ao_basis
|
|
in
|
|
let diag = Vector.init ao_num (fun i -> m_F%:(i,i) ) in
|
|
|
|
function
|
|
| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
|
|
| _nocc ->
|
|
Matrix.init_cols ao_num ao_num (fun i j ->
|
|
if (i<>j) then
|
|
c *. (overlap%:(i,j)) /. ((overlap%:(i,i)) *. (overlap%:(j,j)) ) *. (diag%.(i) +. diag%.(j))
|
|
else
|
|
diag%.(i)
|
|
)
|
|
|
|
|
|
let make ?(nocc=0) ~guess ao_basis =
|
|
match guess with
|
|
| `Hcore -> Hcore (hcore_guess ao_basis)
|
|
| `Huckel -> Huckel (huckel_guess ao_basis nocc)
|
|
| `Matrix m -> Matrix m
|
|
|
|
|
|
|