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https://github.com/LCPQ/quantum_package
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26 lines
664 B
Fortran
26 lines
664 B
Fortran
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double precision function ex_lda(rho)
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include 'constants.include.F'
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implicit none
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double precision, intent(in) :: rho
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ex_lda = cst_lda * rho**(c_4_3)
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end
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BEGIN_PROVIDER [double precision, lda_exchange, (N_states)]
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implicit none
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integer :: i,j,k,l
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double precision :: ex_lda
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do l = 1, N_states
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lda_exchange(l) = 0.d0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid
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do k = 1, n_points_integration_angular
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lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * &
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(ex_lda(one_body_dm_mo_alpha_at_grid_points(k,i,j,l)) + ex_lda(one_body_dm_mo_beta_at_grid_points(k,i,j,l)))
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enddo
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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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