Commit 89bf54de authored by Matthias Redies's avatar Matthias Redies

output of kinED components

parent 624c2f20
......@@ -23,6 +23,10 @@ CONTAINS
#ifdef CPP_LIBXC
REAL, PARAMETER :: eps = 1e-15
write (*, *) "interstitial"
write (*, *) "ED_is min max", minval(EnergyDen_RS), maxval(EnergyDen_RS)
write (*, *) "den min max", minval(den_rs), maxval(den_rs)
write (*, *) "vTot_is", minval(vTot_rs), maxval(vTot_rs)
kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS
#else
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
......@@ -39,6 +43,13 @@ CONTAINS
REAL, INTENT(inout) :: kinEnergyDen_RS(:,:)
#ifdef CPP_LIBXC
write (*, *) "muffin-tin"
write (*, *) "ED_mt min max", minval(EnergyDen_RS), maxval(EnergyDen_RS)
write (*, *) "vTot0_mt min max", minval(vTot0_rs), maxval(vTot0_rs)
write (*, *) "core_den min max", minval(core_den_rs), maxval(core_den_rs)
write (*, *) "vTot_mt", minval(vTot_rs), maxval(vTot_rs)
write (*, *) "val_den min max", minval(val_den_rs), maxval(val_den_rs)
kinEnergyDen_RS = EnergyDen_RS - (vTot0_rs * core_den_rs + vTot_rs * val_den_rs)
#else
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
......
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