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added the possibility to have a mu(r) in the functionals
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@ -16,3 +16,8 @@ doc: Percentage of HF exchange in the DFT model
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 0.
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default: 0.
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[mu_dft_type]
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type: character*(32)
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doc: type of mu(r) for rsdft [ cst ]
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interface: ezfio, provider, ocaml
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default: cst
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@ -6,3 +6,4 @@ ao_one_e_ints
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ao_two_e_ints
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ao_two_e_ints
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mo_two_e_erf_ints
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mo_two_e_erf_ints
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ao_two_e_erf_ints
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ao_two_e_erf_ints
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mu_of_r
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@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
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mu_erf_dft = mu_erf
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mu_erf_dft = mu_erf
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END_PROVIDER
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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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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
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mu_of_r_dft(i) = mu_of_r_hf(i)
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endif
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enddo
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END_PROVIDER
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@ -21,7 +21,9 @@
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weight = final_weight_at_r_vector(i)
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weight = final_weight_at_r_vector(i)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
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energy_x_sr_lda(istate) += weight * e_x
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energy_x_sr_lda(istate) += weight * e_x
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enddo
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enddo
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enddo
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enddo
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@ -48,7 +50,9 @@
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weight = final_weight_at_r_vector(i)
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weight = final_weight_at_r_vector(i)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
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energy_c_sr_lda(istate) += weight * e_c
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energy_c_sr_lda(istate) += weight * e_c
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enddo
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enddo
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enddo
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enddo
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@ -122,8 +126,10 @@ END_PROVIDER
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weight = final_weight_at_r_vector(i)
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weight = final_weight_at_r_vector(i)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
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double precision :: mu_local
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call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
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mu_local = mu_of_r_dft(i)
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call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
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call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
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do j =1, ao_num
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do j =1, ao_num
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aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
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aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
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aos_sr_vc_beta_lda_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
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aos_sr_vc_beta_lda_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
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@ -147,8 +153,6 @@ END_PROVIDER
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double precision :: mu,weight
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double precision :: mu,weight
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double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
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double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
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double precision, allocatable :: rhoa(:),rhob(:)
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double precision, allocatable :: rhoa(:),rhob(:)
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double precision :: mu_local
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mu_local = mu_erf_dft
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allocate(rhoa(N_states), rhob(N_states))
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allocate(rhoa(N_states), rhob(N_states))
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do istate = 1, N_states
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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do i = 1, n_points_final_grid
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@ -158,6 +162,8 @@ END_PROVIDER
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weight = final_weight_at_r_vector(i)
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weight = final_weight_at_r_vector(i)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
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call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
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call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
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call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
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do j =1, ao_num
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do j =1, ao_num
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@ -35,9 +35,11 @@
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grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
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grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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enddo
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enddo
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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! inputs
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! inputs
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call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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energy_x_sr_pbe(istate) += ex * weight
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energy_x_sr_pbe(istate) += ex * weight
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@ -135,8 +137,10 @@ END_PROVIDER
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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enddo
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enddo
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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! inputs
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! inputs
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call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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vx_rho_a *= weight
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vx_rho_a *= weight
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@ -292,8 +296,10 @@ END_PROVIDER
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
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enddo
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enddo
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double precision :: mu_local
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mu_local = mu_of_r_dft(i)
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! inputs
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! inputs
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call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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vx_rho_a *= weight
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vx_rho_a *= weight
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