81 lines
2.2 KiB
Fortran
81 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [double precision, mu_erf_dft]
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implicit none
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BEGIN_DOC
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! range separation parameter used in RS-DFT.
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!
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! It is set to mu_erf in order to be consistent with the module "hamiltonian"
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END_DOC
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mu_erf_dft = mu_erf
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
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implicit none
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integer :: i
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if(mu_dft_type == "Read")then
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call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_dft)
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else
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do i = 1, n_points_final_grid
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if(mu_dft_type == "cst")then
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mu_of_r_dft(i) = mu_erf_dft
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else if(mu_dft_type == "hf")then
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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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print*,'Stopping ...'
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stop
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endif
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_rsc_of_r, (n_points_final_grid)]
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implicit none
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integer :: i
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double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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rho = dm_a + dm_b
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mu_rsc_of_r(i) = mu_rs_c(rho)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_grad_rho, (n_points_final_grid)]
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implicit none
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integer :: i
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double precision :: mu_grad_rho_func, r(3)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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mu_grad_rho(i) = mu_grad_rho_func(r)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_dft_average]
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implicit none
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integer :: i
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double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
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mu_of_r_dft_average = 0.d0
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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rho = dm_a + dm_b
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if(mu_of_r_dft(i).gt.1.d+3)cycle
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mu_of_r_dft_average += rho * mu_of_r_dft(i) * final_weight_at_r_vector(i)
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enddo
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mu_of_r_dft_average = mu_of_r_dft_average / dble(elec_alpha_num + elec_beta_num)
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print*,'mu_of_r_dft_average = ',mu_of_r_dft_average
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END_PROVIDER
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