Commit 1bb7b83f authored by Gregor Michalicek's avatar Gregor Michalicek

Revert to the old nrp procedure but without the file

parent 649f651e
......@@ -304,7 +304,7 @@ CONTAINS
IF (.NOT.obsolete%pot8) THEN
CALL timestart("generation of potential")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul)
sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul,vTemp)
CALL timestop("generation of potential")
IF (mpi%irank.EQ.0) THEN
......@@ -313,7 +313,7 @@ CONTAINS
!---> and down potentials and direction of the magnetic field
IF (noco%l_noco) THEN
CALL timestart("generation of potential-matrix")
CALL vmatgen(stars, atoms,sphhar,vacuum,sym,input,oneD,inDenRot,vTot)
CALL vmatgen(stars, atoms,sphhar,vacuum,sym,input,oneD,inDenRot,vTemp)
CALL timestop("generation of potential-matrix")
ENDIF
!---> end pk non-collinear
......@@ -608,7 +608,7 @@ CONTAINS
input%total = .FALSE.
CALL timestart("generation of potential (total)")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul)
obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul,vTemp)
CALL timestop("generation of potential (total)")
CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
......
......@@ -7,7 +7,7 @@ MODULE m_vgen
USE m_juDFT
CONTAINS
SUBROUTINE vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,&
vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco,den,denRot,vTot,vx,vCoul)
vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco,den,denRot,vTot,vx,vCoul,vNRP)
! ***********************************************************
! FLAPW potential generator *
! ***********************************************************
......@@ -69,7 +69,7 @@ CONTAINS
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(INOUT) :: atoms !vr0 is updated
TYPE(t_potden), INTENT(IN) :: den, denRot
TYPE(t_potden),INTENT(INOUT) :: vTot,vx,vCoul
TYPE(t_potden),INTENT(INOUT) :: vTot,vx,vCoul,vNRP
! ..
! .. Scalar Arguments ..
LOGICAL, INTENT (IN) :: reap
......@@ -805,8 +805,11 @@ CONTAINS
CLOSE(9)
ENDIF
vNRP = vTot !store non-reanalyzed potential in vNRP
! **************** reanalyze vpw *************************
! call cpu_time(cp0)
IF (input%total) THEN
DO js=1,input%jspins
DO i=1,stars%ng3
......@@ -840,6 +843,7 @@ CONTAINS
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vTot)
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vCoul)
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vx)
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vNRP)
#endif
END SUBROUTINE vgen
......
......@@ -94,6 +94,10 @@ CONTAINS
vis(imeshpt,3) = beff*SIN(theta)*COS(phi)
!---> and the imaginary part of V_21
vis(imeshpt,4) = beff*SIN(theta)*SIN(phi)
DO ipot = 1,4
vis(imeshpt,ipot) = vis(imeshpt,ipot) * stars%ufft(imeshpt-1)
ENDDO
ENDDO
!---> Fouriertransform the matrix potential back to reciprocal space
......
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