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Added grad_rho
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@ -22,6 +22,8 @@ BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
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mu_of_r_dft(i) = mu_of_r_hf(i)
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else if(mu_dft_type == "rsc")then
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mu_of_r_dft(i) = mu_rsc_of_r(i)
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else if(mu_dft_type == "grad_rho")then
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mu_of_r_dft(i) = mu_grad_rho(i)
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else
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print*,'mu_dft_type is not of good type = ',mu_dft_type
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print*,'it must be of type Read, cst, hf, rsc'
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@ -17,7 +17,7 @@ double precision function mu_grad_rho_func(r)
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integer :: m
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double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
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double precision :: eta, grad_rho(3), grad_sqr
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eta = 0.135d0
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eta = mu_erf
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call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
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rho = dm_a + dm_b
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do m = 1,3
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@ -17,7 +17,7 @@ program rs_ks_scf
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print*, '**************************'
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print*, 'mu_erf_dft = ',mu_erf_dft
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print*, '**************************'
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call check_coherence_functional
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! call check_coherence_functional
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call create_guess
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call orthonormalize_mos
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call run
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