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removed stupid bug in src/dft_utils_one_e/utils.irp.f

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Emmanuel Giner 2020-03-27 14:34:38 +01:00
parent f51aa26d2b
commit 0a6ad5f6de
1 changed files with 9 additions and 14 deletions
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23
src/dft_utils_one_e/utils.irp.f
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@ -14,20 +14,15 @@ subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_
do istate = 1, N_states
call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
vx_rho_a(istate) = d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_n_a
vx_rho_b
vx_grad_rho_a_2 d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_grad_rho_a_2
vx_grad_rho_b_2
vx_grad_rho_a_b
! double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! !!! ! convertion from (alpha,beta) formalism to (closed, open) formalism
! call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
! call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
!
! call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
!
! call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
! call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! convertion from (alpha,beta) formalism to (closed, open) formalism
call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
enddo
end