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Normalization in basis

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Anthony Scemama 2021-06-01 19:46:15 +02:00
parent e7ed682058
commit 63d407e4d2
2 changed files with 3 additions and 3 deletions
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4
ocaml/qp_create_ezfio.ml
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@ -607,9 +607,9 @@ let run ?o b au c d m p cart xyz_file =
Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~rank:1 ~dim:[| shell_num |]
~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ; ~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
Ezfio.set_basis_shell_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_shell_prim_expo (Ezfio.ezfio_array_of_list Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:expo) ; ~rank:1 ~dim:[| prim_num |] ~data:expo) ;

2
src/basis/basis.irp.f
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@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1 do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), & call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,c,nz) powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*prim_coef(j)*prim_coef(k) norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
enddo enddo
enddo enddo
shell_normalization_factor(i) = 1.d0/dsqrt(norm) shell_normalization_factor(i) = 1.d0/dsqrt(norm)