add factor 0.5 to kinetic energy den

main/cdngen.F90

@@ -228,6 +228,7 @@ END SUBROUTINE cdngen
 subroutine save_kinED(xcpot, input, noco, stars, cell, sym)
    use m_types
    use m_pw_tofrom_grid
+   use m_judft_stop
    implicit none
 
    CLASS(t_xcpot),INTENT(IN)   :: xcpot
@@ -245,22 +246,19 @@ subroutine save_kinED(xcpot, input, noco, stars, cell, sym)
    do dim_idx = 1,3
       call pw_to_grid(xcpot, input%jspins, noco%l_noco, stars, cell, &
          xcpot%comparison_kinED_pw(dim_idx)%pw, grad, tmp)
-
-      if(allocated(tmp)) then
-         write (77,*) "tmp not allocated"
-         deallocate(tmp)
-      else
-         write (77,*) "tmp is so allocated"
-      endif
-
       if(.not. allocated(kinED)) allocate(kinED, mold=tmp)
       kinEd = kinED + tmp
 
    enddo
+
+   kindED = 0.5 * kinED
    
    call finish_pw_grid()
 
-   write (77,*) "kED shape =", shape(kinED)
+   write (*,*) "kED shape =", shape(kinED)
+   open(unit=69, file="kin_ED_pwway.dat")
+   write (69,*) kinED
+   close(69)
 end subroutine save_kinED
 
 END MODULE m_cdngen

xc-pot/metagga.F90

@@ -28,7 +28,19 @@ CONTAINS
          write (6,*) "         lowest kinetic energy density cutoff = ", minval(kinEnergyDen_RS)
          kinEnergyDen_RS = max(kinEnergyDen_RS, eps)
       endif
-
+      write (*,*) "kinED shape:", shape(kinEnergyDen_RS)
+
+      if(all(shape(kinEnergyDen_RS) == [6144,1])) then
+         write (*,*) "write old"
+         open(unit=69, file="kinED_pw_schroeway.dat")
+         write (69,*) kinEnergyDen_RS
+         close(69)
+
+         write (*,*) "read new"
+         open(unit=69, file="kin_ED_pwway.dat")
+         read(69,*) kinEnergyDen_RS
+         close(69)
+      endif
 #else
       CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
 #endif