Commit f92042da authored by Gregor Michalicek's avatar Gregor Michalicek

Make Fe_fcc test work again

parent 84848588
...@@ -304,7 +304,7 @@ CONTAINS ...@@ -304,7 +304,7 @@ CONTAINS
IF (.NOT.obsolete%pot8) THEN IF (.NOT.obsolete%pot8) THEN
CALL timestart("generation of potential") CALL timestart("generation of potential")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,& CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDenRot,vTot,vx,vCoul) sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul)
CALL timestop("generation of potential") CALL timestop("generation of potential")
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
...@@ -608,7 +608,7 @@ CONTAINS ...@@ -608,7 +608,7 @@ CONTAINS
input%total = .FALSE. input%total = .FALSE.
CALL timestart("generation of potential (total)") CALL timestart("generation of potential (total)")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,& CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,vTot,vx,vCoul) obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul)
CALL timestop("generation of potential (total)") CALL timestop("generation of potential (total)")
CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym) CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
......
...@@ -7,7 +7,7 @@ MODULE m_vgen ...@@ -7,7 +7,7 @@ MODULE m_vgen
USE m_juDFT USE m_juDFT
CONTAINS CONTAINS
SUBROUTINE vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,& SUBROUTINE vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,&
vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco,den,vTot,vx,vCoul) vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco,den,denRot,vTot,vx,vCoul)
! *********************************************************** ! ***********************************************************
! FLAPW potential generator * ! FLAPW potential generator *
! *********************************************************** ! ***********************************************************
...@@ -68,7 +68,7 @@ CONTAINS ...@@ -68,7 +68,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_sphhar),INTENT(IN) :: sphhar TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(INOUT) :: atoms !vr0 is updated TYPE(t_atoms),INTENT(INOUT) :: atoms !vr0 is updated
TYPE(t_potden), INTENT(IN) :: den TYPE(t_potden), INTENT(IN) :: den, denRot
TYPE(t_potden),INTENT(INOUT) :: vTot,vx,vCoul TYPE(t_potden),INTENT(INOUT) :: vTot,vx,vCoul
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
...@@ -662,6 +662,7 @@ CONTAINS ...@@ -662,6 +662,7 @@ CONTAINS
PRINT *,"TODO: check that read is not needed in vgen" PRINT *,"TODO: check that read is not needed in vgen"
! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,& ! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
! 0,fermiEnergyTemp,l_qfix,workDen) ! 0,fermiEnergyTemp,l_qfix,workDen)
workDen = denRot
ENDIF ENDIF
! !
! CALCULATE THE INTEGRAL OF n1*Veff1 + n2*Veff2 ! CALCULATE THE INTEGRAL OF n1*Veff1 + n2*Veff2
......
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