33 lines
999 B
Fortran
33 lines
999 B
Fortran
BEGIN_PROVIDER [ double precision, basis_normalization_factor, (shell_num) ]
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implicit none
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BEGIN_DOC
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! Normalization factors of the shells
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END_DOC
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
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C_A(3) = 0.d0
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do i=1,shell_num
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powA(1) = shell_ang_mom(i)
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powA(2) = 0
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powA(3) = 0
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! Normalization of the contracted basis functions
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norm = 0.d0
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do j=shell_prim_index(i), shell_prim_index(i)+shell_prim_num(i)-1
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do k=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,shell_prim_expo(j),shell_prim_expo(k), &
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powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*shell_prim_coef(j)*shell_prim_coef(k)
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enddo
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enddo
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basis_normalization_factor(i) = basis_normalization_factor(i) * sqrt(norm)
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enddo
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END_PROVIDER
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