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Normalization in basis
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@ -607,9 +607,9 @@ let run ?o b au c d m p cart xyz_file =
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Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
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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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~rank:1 ~dim:[| shell_num |]
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~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
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~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
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Ezfio.set_basis_shell_prim_coef (Ezfio.ezfio_array_of_list
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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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~rank:1 ~dim:[| prim_num |] ~data:coef) ;
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Ezfio.set_basis_shell_prim_expo (Ezfio.ezfio_array_of_list
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Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| prim_num |] ~data:expo) ;
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~rank:1 ~dim:[| prim_num |] ~data:expo) ;
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@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
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do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
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do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
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call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
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call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
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powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*prim_coef(j)*prim_coef(k)
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norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
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enddo
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enddo
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enddo
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enddo
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shell_normalization_factor(i) = 1.d0/dsqrt(norm)
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shell_normalization_factor(i) = 1.d0/dsqrt(norm)
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