Commit 64384ece authored by Matthias Redies's avatar Matthias Redies

only access EnergyDen if present

parent 063b1fc8
...@@ -88,12 +88,17 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -88,12 +88,17 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
IF (mpi%irank==0) THEN IF (mpi%irank==0) THEN
IF (input%kcrel==0) THEN IF (input%kcrel==0) THEN
DO jspin = 1,input%jspins DO jspin = 1,input%jspins
CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig, EnergyDen%mt) IF(PRESENT(EnergyDen)) THEN
CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig, EnergyDen%mt)
ELSE
CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh ,tec,seig)
ENDIF
rhTemp(:,:,jspin) = rh(:,:,jspin) rhTemp(:,:,jspin) = rh(:,:,jspin)
results%seigc = results%seigc + seig results%seigc = results%seigc + seig
END DO END DO
ELSE ELSE
IF(PRESENT(EnergyDen)) call juDFT_error("Energyden not implemented for relativistic") IF(PRESENT(EnergyDen)) call juDFT_error("Energyden not implemented for relativistic core calculations")
CALL coredr(input,atoms,seig, outDen%mt,dimension,sphhar,vTot%mt(:,0,:,:),qint,rh) CALL coredr(input,atoms,seig, outDen%mt,dimension,sphhar,vTot%mt(:,0,:,:),qint,rh)
results%seigc = results%seigc + seig results%seigc = results%seigc + seig
END IF END IF
......
...@@ -1132,8 +1132,6 @@ SUBROUTINE r_inpXML(& ...@@ -1132,8 +1132,6 @@ SUBROUTINE r_inpXML(&
id_x=0;id_c=0 id_x=0;id_c=0
ENDIF ENDIF
write (*,*) "id_x = ", id_x, "id_c = ", id_c
! Read in xc functional parameters ! Read in xc functional parameters
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL('/fleurInput/xcFunctional/@name'))))) valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL('/fleurInput/xcFunctional/@name')))))
namex(1:4) = valueString(1:4) namex(1:4) = valueString(1:4)
......
...@@ -222,8 +222,8 @@ CONTAINS ...@@ -222,8 +222,8 @@ CONTAINS
! !
!-----> hartree units !-----> hartree units
! !
vx=hrtr_half*vx vx = hrtr_half*vx
vxc=hrtr_half*vxc vxc = hrtr_half*vxc
END SUBROUTINE xcpot_get_vxc END SUBROUTINE xcpot_get_vxc
......
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