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31 lines
760 B
Fortran
31 lines
760 B
Fortran
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BEGIN_PROVIDER [ double precision, mo_r_coef_normalized, (ao_num,mo_num) ]
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implicit none
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integer :: i,j,k
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double precision :: norm
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do i = 1, mo_num
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norm = 0.d0
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do j = 1, ao_num
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do k = 1, ao_num
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norm += mo_r_coef(k,i) * mo_r_coef(j,i) * ao_overlap(k,j)
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enddo
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enddo
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norm = 1.d0/dsqrt(norm)
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do j = 1, ao_num
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mo_r_coef_normalized(j,i) = mo_r_coef(j,i) * norm
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, tc_spin_dens_right_only, (ao_num, ao_num)]
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implicit none
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integer :: i,j,k
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tc_spin_dens_right_only = 0.d0
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do i = elec_beta_num+1, elec_alpha_num
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do j = 1, ao_num
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do k = 1, ao_num
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tc_spin_dens_right_only(k,j) += mo_r_coef_normalized(k,i) * mo_r_coef_normalized(j,i)
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enddo
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enddo
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enddo
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END_PROVIDER
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