From 0a6ad5f6ded1b7461e817a324d0e58aaf29a3fbd Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 27 Mar 2020 14:34:38 +0100 Subject: [PATCH] removed stupid bug in src/dft_utils_one_e/utils.irp.f --- src/dft_utils_one_e/utils.irp.f | 23 +++++++++-------------- 1 file changed, 9 insertions(+), 14 deletions(-) diff --git a/src/dft_utils_one_e/utils.irp.f b/src/dft_utils_one_e/utils.irp.f index 4ddec671..06ba4f30 100644 --- a/src/dft_utils_one_e/utils.irp.f +++ b/src/dft_utils_one_e/utils.irp.f @@ -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