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 ...@@ -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,inDen,inDenRot,vTot,vx,vCoul) sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,inDenRot,vTot,vx,vCoul,vTemp)
CALL timestop("generation of potential") CALL timestop("generation of potential")
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
...@@ -313,7 +313,7 @@ CONTAINS ...@@ -313,7 +313,7 @@ CONTAINS
!---> and down potentials and direction of the magnetic field !---> and down potentials and direction of the magnetic field
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
CALL timestart("generation of potential-matrix") 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") CALL timestop("generation of potential-matrix")
ENDIF ENDIF
!---> end pk non-collinear !---> end pk non-collinear
...@@ -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,inDenRot,vTot,vx,vCoul) obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul,vTemp)
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,denRot,vTot,vx,vCoul) vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco,den,denRot,vTot,vx,vCoul,vNRP)
! *********************************************************** ! ***********************************************************
! FLAPW potential generator * ! FLAPW potential generator *
! *********************************************************** ! ***********************************************************
...@@ -69,7 +69,7 @@ CONTAINS ...@@ -69,7 +69,7 @@ CONTAINS
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, denRot 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 .. ! .. Scalar Arguments ..
LOGICAL, INTENT (IN) :: reap LOGICAL, INTENT (IN) :: reap
...@@ -805,8 +805,11 @@ CONTAINS ...@@ -805,8 +805,11 @@ CONTAINS
CLOSE(9) CLOSE(9)
ENDIF ENDIF
vNRP = vTot !store non-reanalyzed potential in vNRP
! **************** reanalyze vpw ************************* ! **************** reanalyze vpw *************************
! call cpu_time(cp0) ! call cpu_time(cp0)
IF (input%total) THEN IF (input%total) THEN
DO js=1,input%jspins DO js=1,input%jspins
DO i=1,stars%ng3 DO i=1,stars%ng3
...@@ -840,6 +843,7 @@ CONTAINS ...@@ -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,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,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,vx)
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vNRP)
#endif #endif
END SUBROUTINE vgen END SUBROUTINE vgen
......
...@@ -94,6 +94,10 @@ CONTAINS ...@@ -94,6 +94,10 @@ CONTAINS
vis(imeshpt,3) = beff*SIN(theta)*COS(phi) vis(imeshpt,3) = beff*SIN(theta)*COS(phi)
!---> and the imaginary part of V_21 !---> and the imaginary part of V_21
vis(imeshpt,4) = beff*SIN(theta)*SIN(phi) vis(imeshpt,4) = beff*SIN(theta)*SIN(phi)
DO ipot = 1,4
vis(imeshpt,ipot) = vis(imeshpt,ipot) * stars%ufft(imeshpt-1)
ENDDO
ENDDO ENDDO
!---> Fouriertransform the matrix potential back to reciprocal space !---> Fouriertransform the matrix potential back to reciprocal space
......
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