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Added VERSION file
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@ -604,9 +604,30 @@ let run ?o b au c d m p cart xyz_file =
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~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
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Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
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Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |]
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~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
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Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| nucl_num |]
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~data:(
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list_map (fun (_,n) -> Nucl_number.to_int n) basis
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|> List.fold_left (fun accu i ->
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match accu with
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| [] -> []
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| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
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) [(0,0)]
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|> List.rev
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|> List.map fst
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)) ;
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Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| nucl_num |]
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~data:(
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list_map (fun (_,n) -> Nucl_number.to_int n) basis
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|> List.fold_left (fun accu i ->
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match accu with
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| [] -> [(1,i)]
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| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
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) []
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|> List.rev
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|> List.map fst
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)) ;
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Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| prim_num |] ~data:coef) ;
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Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
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@ -40,9 +40,9 @@ END_PROVIDER
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do i=1,ao_num
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
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powA(2) = 0
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powA(3) = 0
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! Normalization of the primitives
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if (primitives_normalized) then
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@ -57,6 +57,10 @@ END_PROVIDER
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enddo
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endif
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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! Normalization of the contracted basis functions
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if (ao_normalized) then
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norm = 0.d0
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@ -13,6 +13,12 @@ type: integer
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doc: Number of shells
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interface: ezfio, provider
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[nucleus_shell_num]
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type: integer
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doc: Number of shells per nucleus
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[shell_normalization_factor]
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type: double precision
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doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
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@ -37,10 +43,10 @@ doc: Max number of primitives in a shell
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size: (basis.shell_num)
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interface: ezfio, provider
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[shell_nucl]
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[basis_nucleus_index]
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type: integer
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doc: Index of the nucleus on which the shell is centered
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size: (basis.shell_num)
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[prim_normalization_factor]
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