pre-refactor commit

main/cdngen.F90

@@ -133,6 +133,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                             fake_dos,fake_results,fake_moments)
       enddo
    END DO
+   call xcpot%val_den%copyPotDen(outDen)
 
    ! calculate kinetic energy density for MetaGGAs
    if(xcpot%exc_is_metagga()) then
@@ -181,6 +182,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    CALL timestart("cdngen: cdncore")
    CALL cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
                 stars,cell,sphhar,atoms,vTot,outDen,moments,results, EnergyDen)
+   call xcpot%core_den%subPotDen(outDen, xcpot%val_den)
    CALL timestop("cdngen: cdncore")
 
    CALL enpara%calcOutParams(input,atoms,vacuum,regCharges)

types/types_xcpot.F90

@@ -23,7 +23,7 @@ MODULE m_types_xcpot
    
    TYPE,ABSTRACT :: t_xcpot
       REAL :: gmaxxc
-      TYPE(t_potden)   :: comparison_kinED_pw(3)
+      TYPE(t_potden)   :: comparison_kinED_pw(3), core_den, val_den
       TYPE(t_grid)     :: is_lapl, is_kED_schr
       TYPE(t_grid), allocatable :: mt_lapl(:), mt_kED_schr(:)
    CONTAINS

types/types_xcpot_libxc.F90

@@ -81,6 +81,7 @@ CONTAINS
          ! energy functionals
          CALL xc_f03_func_init(xcpot%exc_func_x, xcpot%func_exc_id_x, XC_UNPOLARIZED)
          IF (xcpot%func_exc_id_c>0) CALL xc_f03_func_init(xcpot%exc_func_c, xcpot%func_exc_id_c, XC_UNPOLARIZED)
+         
       ELSE
          ! potential functionals  
          CALL xc_f03_func_init(xcpot%vxc_func_x, xcpot%func_vxc_id_x, XC_POLARIZED)
@@ -281,7 +282,7 @@ CONTAINS
 #ifdef CPP_LIBXC
       TYPE(xc_f03_func_info_t)       :: xc_info
       REAL  :: excc(SIZE(exc))
-      REAL  :: cut_ratio = 0.9
+      REAL  :: cut_ratio = 0.0
       INTEGER :: cut_idx
 
       ! tau = 0.5 * sum[|grad phi_i(r)|²]