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Commit 5a552068 authored by Matthias Redies's avatar Matthias Redies
Browse files


parent d4491093
......@@ -134,13 +134,13 @@ CONTAINS
!Add postprocessing for libxc
IF (l_libxc.AND.xcpot%needs_grad()) CALL libxc_postprocess_gga_mt(xcpot,atoms,sphhar,n,v_xc,grad, atom_num=n)
CALL mt_from_grid(atoms,sphhar,n,input%jspins,v_xc,vxc%mt(:,0:,n,:))
CALL mt_from_grid(atoms,sphhar,n,input%jspins,v_xc,vTot%mt(:,0:,n,:))
CALL mt_from_grid(atoms,sphhar,n,input%jspins,v_x,vx%mt(:,0:,n,:))
! use updated vTot for exc calculation
IF(perform_MetaGGA) THEN
CALL mt_to_grid(xcpot, input%jspins, atoms, sphhar, EnergyDen%mt(:,0:,n,:), &
nsp, n, tmp_grad, ED_rs)
n, tmp_grad, ED_rs)
! multiply potentials with r^2, because mt_to_grid is made for densities,
! which are stored with a factor r^2
......@@ -149,7 +149,7 @@ CONTAINS
vTot_tmp%mt(jr,0:,n,:) = vTot_tmp%mt(jr,0:,n,:) * atoms%rmsh(jr,n)**2
CALL mt_to_grid(xcpot, input%jspins, atoms, sphhar, vTot_tmp%mt(:,0:,n,:), &
nsp, n, tmp_grad, vTot_rs)
n, tmp_grad, vTot_rs)
CALL calc_kinEnergyDen(ED_rs, vTot_rs, ch, kinED_rs, is_pw=.False., nsp=nsp, atm_idx=n)
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