Commit 0db341f5 authored by Matthias Redies's avatar Matthias Redies

pre-refactor commit

parent c90b2048
......@@ -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)
......
......@@ -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
......
......@@ -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]
......
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