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Added grad_rho

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FiletoRodriguez 2021-11-09 15:48:49 +01:00
parent 416cd45d7a
commit af169a4e3c
3 changed files with 4 additions and 2 deletions
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2
src/dft_one_e/mu_erf_dft.irp.f
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@ -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) mu_of_r_dft(i) = mu_of_r_hf(i)
else if(mu_dft_type == "rsc")then else if(mu_dft_type == "rsc")then
mu_of_r_dft(i) = mu_rsc_of_r(i) 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 else
print*,'mu_dft_type is not of good type = ',mu_dft_type print*,'mu_dft_type is not of good type = ',mu_dft_type
print*,'it must be of type Read, cst, hf, rsc' print*,'it must be of type Read, cst, hf, rsc'

2
src/dft_utils_func/mu_of_r_dft.irp.f
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@ -17,7 +17,7 @@ double precision function mu_grad_rho_func(r)
integer :: m integer :: m
double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3) double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
double precision :: eta, grad_rho(3), grad_sqr 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) call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
rho = dm_a + dm_b rho = dm_a + dm_b
do m = 1,3 do m = 1,3

2
src/kohn_sham_rs/rs_ks_scf.irp.f
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@ -17,7 +17,7 @@ program rs_ks_scf
print*, '**************************' print*, '**************************'
print*, 'mu_erf_dft = ',mu_erf_dft print*, 'mu_erf_dft = ',mu_erf_dft
print*, '**************************' print*, '**************************'
call check_coherence_functional ! call check_coherence_functional
call create_guess call create_guess
call orthonormalize_mos call orthonormalize_mos
call run call run