From af169a4e3cb3502df3ea0946f77f626e9d5a4aad Mon Sep 17 00:00:00 2001 From: FiletoRodriguez Date: Tue, 9 Nov 2021 15:48:49 +0100 Subject: [PATCH] Added grad_rho --- src/dft_one_e/mu_erf_dft.irp.f | 2 ++ src/dft_utils_func/mu_of_r_dft.irp.f | 2 +- src/kohn_sham_rs/rs_ks_scf.irp.f | 2 +- 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/dft_one_e/mu_erf_dft.irp.f b/src/dft_one_e/mu_erf_dft.irp.f index f9bff24d..bf590c84 100644 --- a/src/dft_one_e/mu_erf_dft.irp.f +++ b/src/dft_one_e/mu_erf_dft.irp.f @@ -22,6 +22,8 @@ BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)] mu_of_r_dft(i) = mu_of_r_hf(i) else if(mu_dft_type == "rsc")then mu_of_r_dft(i) = mu_rsc_of_r(i) + else if(mu_dft_type == "grad_rho")then + mu_of_r_dft(i) = mu_grad_rho(i) else print*,'mu_dft_type is not of good type = ',mu_dft_type print*,'it must be of type Read, cst, hf, rsc' diff --git a/src/dft_utils_func/mu_of_r_dft.irp.f b/src/dft_utils_func/mu_of_r_dft.irp.f index 7cba0a60..0e9a0f1b 100644 --- a/src/dft_utils_func/mu_of_r_dft.irp.f +++ b/src/dft_utils_func/mu_of_r_dft.irp.f @@ -17,7 +17,7 @@ double precision function mu_grad_rho_func(r) integer :: m double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3) double precision :: eta, grad_rho(3), grad_sqr - eta = 0.135d0 + eta = mu_erf call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b) rho = dm_a + dm_b do m = 1,3 diff --git a/src/kohn_sham_rs/rs_ks_scf.irp.f b/src/kohn_sham_rs/rs_ks_scf.irp.f index 5d23544e..84b85136 100644 --- a/src/kohn_sham_rs/rs_ks_scf.irp.f +++ b/src/kohn_sham_rs/rs_ks_scf.irp.f @@ -17,7 +17,7 @@ program rs_ks_scf print*, '**************************' print*, 'mu_erf_dft = ',mu_erf_dft print*, '**************************' - call check_coherence_functional +! call check_coherence_functional call create_guess call orthonormalize_mos call run