PTEROSOR/QuantumPackage
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Added VERSION file

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This commit is contained in:
Anthony Scemama 2021-06-11 14:18:23 +02:00
parent c2bb6e92f0
commit 0bf0513fb1
4 changed files with 40 additions and 8 deletions
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1
VERSION Normal file
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@ -0,0 +1 @@
2.2.1

27
ocaml/qp_create_ezfio.ml
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@ -604,9 +604,30 @@ let run ?o b au c d m p cart xyz_file =
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ; ~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ; ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~rank:1 ~dim:[| nucl_num |]
~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ; ~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> []
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
) [(0,0)]
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:coef) ; ~rank:1 ~dim:[| prim_num |] ~data:coef) ;
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list

10
src/ao_basis/aos.irp.f
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@ -40,9 +40,9 @@ END_PROVIDER
do i=1,ao_num do i=1,ao_num
powA(1) = ao_power(i,1) powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
powA(2) = ao_power(i,2) powA(2) = 0
powA(3) = ao_power(i,3) powA(3) = 0
! Normalization of the primitives ! Normalization of the primitives
if (primitives_normalized) then if (primitives_normalized) then
@ -57,6 +57,10 @@ END_PROVIDER
enddo enddo
endif endif
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the contracted basis functions ! Normalization of the contracted basis functions
if (ao_normalized) then if (ao_normalized) then
norm = 0.d0 norm = 0.d0

10
src/basis/EZFIO.cfg
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@ -13,6 +13,12 @@ type: integer
doc: Number of shells doc: Number of shells
interface: ezfio, provider interface: ezfio, provider
[nucleus_shell_num]
type: integer
doc: Number of shells per nucleus
size: (nuclei.nucl_num)
interface: ezfio, provider
[shell_normalization_factor] [shell_normalization_factor]
type: double precision type: double precision
doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$ doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
@ -37,10 +43,10 @@ doc: Max number of primitives in a shell
size: (basis.shell_num) size: (basis.shell_num)
interface: ezfio, provider interface: ezfio, provider
[shell_nucl] [basis_nucleus_index]
type: integer type: integer
doc: Index of the nucleus on which the shell is centered doc: Index of the nucleus on which the shell is centered
size: (basis.shell_num) size: (nuclei.nucl_num)
interface: ezfio, provider interface: ezfio, provider
[prim_normalization_factor] [prim_normalization_factor]