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Fix basis bugs when working on trexio

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This commit is contained in:
Anthony Scemama 2021-12-30 14:43:14 +01:00
parent 7fba7a1209
commit 2a98378fca
2 changed files with 38 additions and 28 deletions
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10
ocaml/qp_create_ezfio.ml
View File

@ -277,6 +277,16 @@ let run ?o b au c d m p cart xyz_file =
) nuclei ) nuclei
in in
let z_core =
List.map (fun x ->
Positive_int.to_int x.Pseudo.n_elec
|> float_of_int
) pseudo
in
let nucl_num = (List.length z_core) in
Ezfio.set_pseudo_nucl_charge_remove (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:z_core);
let molecule = let molecule =
let n_elec_to_remove = let n_elec_to_remove =
List.fold_left (fun accu x -> List.fold_left (fun accu x ->

4
src/pseudo/EZFIO.cfg
View File

@ -10,7 +10,7 @@ type:integer
interface: ezfio,provider interface: ezfio,provider
[pseudo_n_k] [pseudo_n_k]
doc: Number of gaussians in the local component doc: Powers of r - 2 in the local component
type: integer type: integer
interface: ezfio,provider interface: ezfio,provider
size: (nuclei.nucl_num,pseudo.pseudo_klocmax) size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
@ -38,7 +38,7 @@ type:integer
interface: ezfio,provider interface: ezfio,provider
[pseudo_n_kl] [pseudo_n_kl]
doc: Number of functions in the non-local component doc: Powers of r - 2 in the non-local component
type: integer type: integer
interface: ezfio,provider interface: ezfio,provider
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)