Commit 64d75a00 authored by Matthias Redies's avatar Matthias Redies

cleanup

parent 9274219f
...@@ -24,7 +24,7 @@ CONTAINS ...@@ -24,7 +24,7 @@ CONTAINS
IMPLICIT NONE IMPLICIT NONE
REAL, INTENT(in) :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:) REAL, INTENT(in) :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:)
REAL, INTENT(inout), allocatable :: kinEnergyDen_RS(:,:) REAL, INTENT(inout), allocatable :: kinEnergyDen_RS(:,:)
REAL, PARAMETER :: eps = 1e-15, factor = 1.0 REAL, PARAMETER :: eps = 1e-15
!implicit allocation !implicit allocation
kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS
...@@ -33,9 +33,7 @@ CONTAINS ...@@ -33,9 +33,7 @@ CONTAINS
write (6,*) " lowest kinetic energy density cutoff = ", minval(kinEnergyDen_RS) write (6,*) " lowest kinetic energy density cutoff = ", minval(kinEnergyDen_RS)
kinEnergyDen_RS = max(kinEnergyDen_RS, eps) kinEnergyDen_RS = max(kinEnergyDen_RS, eps)
endif endif
write (*,*) "global factor = ", factor
kinEnergyDen_RS = kinEnergyDen_RS * factor
#else #else
USE m_juDFT_stop USE m_juDFT_stop
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure") CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
......
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