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added mu(rsc)

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This commit is contained in:
Emmanuel Giner 2021-10-07 23:05:43 +02:00
parent 0c7c8513b1
commit 2125cd69ab
2 changed files with 63 additions and 7 deletions
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57
src/dft_one_e/mu_erf_dft.irp.f
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@ -12,11 +12,54 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)] BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
implicit none implicit none
integer :: i integer :: i
do i = 1, n_points_final_grid if(mu_dft_type == "Read")then
if(mu_dft_type == "cst")then call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_dft)
mu_of_r_dft(i) = mu_erf_dft else
else do i = 1, n_points_final_grid
mu_of_r_dft(i) = mu_of_r_hf(i) if(mu_dft_type == "cst")then
endif mu_of_r_dft(i) = mu_erf_dft
enddo else if(mu_dft_type == "hf")then
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
print*,'mu_dft_type is not of good type = ',mu_dft_type
print*,'it must be of type Read, cst, hf, rsc'
print*,'Stopping ...'
stop
endif
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_rsc_of_r, (n_points_final_grid)]
implicit none
integer :: i
double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
rho = dm_a + dm_b
mu_rsc_of_r(i) = mu_rs_c(rho)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_dft_average]
implicit none
integer :: i
double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
mu_of_r_dft_average = 0.d0
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
rho = dm_a + dm_b
mu_of_r_dft_average += rho * mu_of_r_dft(i) * final_weight_at_r_vector(i)
enddo
mu_of_r_dft_average = mu_of_r_dft_average / dble(elec_alpha_num + elec_beta_num)
print*,'mu_of_r_dft_average = ',mu_of_r_dft_average
END_PROVIDER END_PROVIDER

13
src/dft_utils_func/mu_rsc.irp.f Normal file
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@ -0,0 +1,13 @@
double precision function mu_rs_c(rho)
implicit none
double precision, intent(in) :: rho
include 'constants.include.F'
double precision :: cst_rs,alpha_rs,rs
cst_rs = (4.d0 * dacos(-1.d0)/3.d0)**(-1.d0/3.d0)
alpha_rs = 2.d0 * dsqrt((9.d0 * dacos(-1.d0)/4.d0)**(-1.d0/3.d0)) / sqpi
rs = cst_rs * rho**(-1.d0/3.d0)
mu_rs_c = alpha_rs/dsqrt(rs)
end