Commit 4e05d9ea authored by Matthias Redies's avatar Matthias Redies

still includes this 1.5 factor

parent 64d75a00
......@@ -49,6 +49,8 @@ CONTAINS
REAL, ALLOCATABLE :: rho(:,:), ED_rs(:,:), vTot_rs(:,:), kinED_rs(:,:)
REAL, ALLOCATABLE :: v_x(:,:),v_xc(:,:),e_xc(:,:)
REAL, PARAMETER :: fac = 1.5
CALL init_pw_grid(xcpot,stars,sym,cell)
!Put the charge on the grid, in GGA case also calculate gradients
......@@ -74,7 +76,7 @@ CONTAINS
cell, EnergyDen%pw, tmp_grad, ED_rs)
CALL pw_to_grid(xcpot, input%jspins, noco%l_noco, stars, &
cell, vTot%pw, tmp_grad, vTot_rs)
CALL calc_kinEnergyDen(ED_rs, vTot_rs, rho, kinED_rs)
CALL calc_kinEnergyDen(fac * ED_rs, vTot_rs, rho, kinED_rs)
!calculate the ex.-cor energy density
......@@ -82,7 +84,7 @@ CONTAINS
ALLOCATE ( e_xc(SIZE(rho,1),1) ); e_xc=0.0
IF(ALLOCATED(EnergyDen%pw) .AND. xcpot%exc_is_MetaGGA()) THEN
CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad,kinED_rs)
CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad, kinED_rs)
CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad)
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