mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-28 23:42:00 +02:00
Improved EN
This commit is contained in:
parent
3901749698
commit
0e2325bdf4
66
CI/CI.ml
66
CI/CI.ml
@ -973,7 +973,35 @@ let is_internal det_space =
|
||||
Bitstring.logand neg_active_mask beta = occ_mask
|
||||
|
||||
|
||||
let _pt2_en ci =
|
||||
let is_external det_space =
|
||||
let mo_class = DeterminantSpace.mo_class det_space in
|
||||
let numbits = Array.length @@ MOClass.mo_class_array mo_class in
|
||||
let m l =
|
||||
List.fold_left (fun accu i ->
|
||||
let j = i-1 in
|
||||
Bitstring.logor accu (Bitstring.shift_left_one numbits j)
|
||||
) (Bitstring.zero numbits) l
|
||||
in
|
||||
let inactive_mask = m (MOClass.inactive_mos mo_class) in
|
||||
fun a ->
|
||||
let alfa =
|
||||
Determinant.alfa a
|
||||
|> Spindeterminant.bitstring
|
||||
in
|
||||
let n_a =
|
||||
Bitstring.(popcount @@ logand inactive_mask alfa)
|
||||
in
|
||||
match n_a with
|
||||
| 0 | 1 | 2 ->
|
||||
let beta =
|
||||
Determinant.beta a
|
||||
|> Spindeterminant.bitstring
|
||||
in
|
||||
n_a + Bitstring.(popcount @@ logand inactive_mask beta) < 3
|
||||
| _ -> false
|
||||
|
||||
|
||||
let pt2_en ci =
|
||||
|
||||
let mo_basis = Ds.mo_basis ci.det_space in
|
||||
let psi0, e0 = Parallel.broadcast ci.eigensystem in
|
||||
@ -1038,7 +1066,7 @@ let _pt2_en ci =
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
||||
let pt2_en ci =
|
||||
let _pt2_en ci =
|
||||
|
||||
let mo_basis = Ds.mo_basis ci.det_space in
|
||||
let psi0, e0 = Parallel.broadcast ci.eigensystem in
|
||||
@ -1117,11 +1145,37 @@ let pt2_en_reference ci =
|
||||
let ds =
|
||||
DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis
|
||||
in
|
||||
|
||||
let det_stream =
|
||||
let e =
|
||||
let f = is_external ci.det_space in
|
||||
function
|
||||
| None -> false
|
||||
| Some d -> f d
|
||||
in
|
||||
let stream =
|
||||
DeterminantSpace.determinant_stream ds
|
||||
in
|
||||
let rec next i =
|
||||
let det =
|
||||
try
|
||||
Some (Stream.next stream)
|
||||
with Stream.Failure -> None
|
||||
in
|
||||
if det = None then
|
||||
None
|
||||
else
|
||||
if e det then
|
||||
det
|
||||
else
|
||||
(next [@tailcall]) i
|
||||
in
|
||||
Stream.from next
|
||||
in
|
||||
|
||||
let out_dets =
|
||||
ds
|
||||
|> DeterminantSpace.determinants_array
|
||||
|> Array.to_list
|
||||
|> List.filter (fun i -> not (is_internal ci.det_space i))
|
||||
det_stream
|
||||
|> stream_to_list
|
||||
|> Array.of_list
|
||||
in
|
||||
|
||||
|
@ -95,10 +95,8 @@ let () =
|
||||
if Parallel.master then
|
||||
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
|
||||
|
||||
(*
|
||||
let pt2 = CI.pt2_mp ci in
|
||||
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
|
||||
*)
|
||||
|
||||
|
||||
let pt2 = CI.pt2_en ci in
|
||||
|
Loading…
Reference in New Issue
Block a user