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qp2
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added the possibility to have a mu(r) in the functionals

This commit is contained in:
Emmanuel Giner 2021-10-07 17:37:24 +02:00
parent 1d53e6fda2
commit 0c7c8513b1
5 changed files with 40 additions and 10 deletions
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5
src/dft_keywords/EZFIO.cfg
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@ -16,3 +16,8 @@ doc: Percentage of HF exchange in the DFT model
interface: ezfio,provider,ocaml
default: 0.
[mu_dft_type]
type: character*(32)
doc: type of mu(r) for rsdft [ cst ]
interface: ezfio, provider, ocaml
default: cst

1
src/dft_one_e/NEED
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@ -6,3 +6,4 @@ ao_one_e_ints
ao_two_e_ints
mo_two_e_erf_ints
ao_two_e_erf_ints
mu_of_r

12
src/dft_one_e/mu_erf_dft.irp.f
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@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
mu_erf_dft = mu_erf
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
implicit none
integer :: i
do i = 1, n_points_final_grid
if(mu_dft_type == "cst")then
mu_of_r_dft(i) = mu_erf_dft
else
mu_of_r_dft(i) = mu_of_r_hf(i)
endif
enddo
END_PROVIDER

18
src/functionals/sr_lda.irp.f
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@ -21,7 +21,9 @@
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_sr_lda(istate) += weight * e_x
enddo
enddo
@ -48,7 +50,9 @@
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_sr_lda(istate) += weight * e_c
enddo
enddo
@ -122,8 +126,10 @@ END_PROVIDER
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
aos_sr_vc_beta_lda_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
@ -147,8 +153,6 @@ END_PROVIDER
double precision :: mu,weight
double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
double precision, allocatable :: rhoa(:),rhob(:)
double precision :: mu_local
mu_local = mu_erf_dft
allocate(rhoa(N_states), rhob(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
@ -158,6 +162,8 @@ END_PROVIDER
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num

14
src/functionals/sr_pbe.irp.f
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@ -35,9 +35,11 @@
grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
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
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
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_sr_pbe(istate) += ex * weight
@ -135,8 +137,10 @@ END_PROVIDER
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
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
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
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a *= weight
@ -292,8 +296,10 @@ END_PROVIDER
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
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
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
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a *= weight