Commit c90b2048 authored by Matthias Redies's avatar Matthias Redies

more debugging output

parent 0d8613ec
......@@ -167,6 +167,8 @@ CONTAINS
SUBROUTINE integrate_kED_libxc(xcpot, stars, atoms, sym, vacuum, input, cell, oneD, sphhar,noco)
use m_cdntot
use m_types
use m_npy
use m_juDFT
implicit none
CLASS(t_xcpot),INTENT(IN) :: xcpot
TYPE(t_stars),INTENT(IN) :: stars
......@@ -174,6 +176,7 @@ CONTAINS
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_input),INTENT(IN) :: input
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_sphhar), INTENT(IN):: sphhar
......@@ -189,8 +192,10 @@ CONTAINS
allocate(mt_kED_libxc(size(xcpot%mt_kED_schr)))
is_kED_libXC%grid = xcpot%is_kED_schr%grid + 0.25 * xcpot%is_lapl%grid
call save_npy("pw_kED_libXC.npy", is_kED_libXC%grid)
do i = 1,atoms%ntype
mt_kED_libXC(i)%grid = xcpot%mt_kED_schr(i)%grid + 0.25 * xcpot%mt_lapl(i)%grid
call save_npy("mt=" // int2str(i) // "_kED_libXC.npy", mt_kED_libXC(i)%grid)
enddo
call integrate_grid(xcpot, stars, atoms, sym, vacuum, input, cell, oneD, sphhar,noco,&
......
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