Commit 9bbce6c3 authored by Daniel Wortmann's avatar Daniel Wortmann

Fixed last commit

parent 891d6fda
......@@ -90,7 +90,7 @@ CONTAINS
cwork(:,:,:,:) = CMPLX(0.0,0.0)
enough=.FALSE.
DO k = 1,MIN(lapw%nv(1),lapw%nv(nintsp))
IF (lapw%rk(k,iintsp).LT.eps) CYCLE
IF (ANY(lapw%rk(k,:nintsp)).LT.eps) CYCLE
IF (.NOT.enough) THEN
DO iintsp = 1,nintsp
......
......@@ -526,12 +526,7 @@ MODULE m_types
REAL :: phi
END TYPE t_noco
TYPE t_xcpot
INTEGER :: icorr
INTEGER :: igrd
REAL :: gmaxxc
END TYPE t_xcpot
TYPE t_input
LOGICAL :: strho
......@@ -554,7 +549,6 @@ MODULE m_types
REAL :: epsdisp !< minimal displacement. If all displacements are < epsdisp stop
REAL :: epsforce !< minimal force. If all forces <epsforce stop
INTEGER :: isec1
INTEGER :: krla
REAL :: delgau
REAL :: alpha
REAL :: spinf
......@@ -965,5 +959,5 @@ CONTAINS
ENDIF
END SUBROUTINE init_potden_simple
END MODULE m_types
......@@ -256,9 +256,9 @@
ENDIF
xcpot%igrd = 0
IF (xcpot%icorr.GE.6) xcpot%igrd = 1
input%krla = 0
xcpot%krla = 0
IF (relcor.EQ.'relativistic') THEN
input%krla = 1
xcpot%krla = 1
IF (xcpot%igrd.EQ.1) THEN
WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
WRITE(6,*) 'only without relativistic corrections !'
......
......@@ -1121,7 +1121,7 @@ SUBROUTINE r_inpXML(&
relcor = 'relativistic'
END IF
CALL getXCParameters(namex,l_relcor,xcpot%icorr,xcpot%igrd,input%krla,hybrid%l_hybrid)
CALL getXCParameters(namex,l_relcor,xcpot%icorr,xcpot%igrd,xcpot%krla,hybrid%l_hybrid)
IF (hybrid%l_hybrid) ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
......
......@@ -107,10 +107,6 @@
tau(i,n) = -2./3.
ENDIF
IF (ABS(tau(i,n)) > 0.00001) THEN
IF (ABS(ABS(tau(i,n))-0.5) > 0.00001) THEN
CALL juDFT_error("complex :: phases not fully tested!"
+ ,calledby ="rw_symfile")
ENDIF
ENDIF
ENDDO
ENDDO
......
......@@ -48,7 +48,7 @@ CONTAINS
EXTERNAL MPI_BCAST
IF (mpi%irank.EQ.0) THEN
i(1)=1 ; i(2)=input%coretail_lmax;i(3)=atoms%ntype ; i(4)=input%krla ; i(5)=1 ; i(6)=input%isec1
i(1)=1 ; i(2)=input%coretail_lmax;i(3)=atoms%ntype ; i(4)=xcpot%krla ; i(5)=1 ; i(6)=input%isec1
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy ; i(11)=obsolete%lepr
i(12)=input%jspins ; i(13)=vacuum%nvac ; i(14)=input%itmax ; i(15)=sliceplot%kk ; i(16)=vacuum%layers
i(17)=sliceplot%nnne ; i(18)=banddos%ndir ; i(19)=stars%mx1 ; i(20)=stars%mx2 ; i(21)=stars%mx3
......@@ -88,7 +88,7 @@ CONTAINS
input%jspins=i(12) ; vacuum%nvac=i(13) ; input%itmax=i(14) ; sliceplot%kk=i(15) ; vacuum%layers=i(16)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10) ; obsolete%lepr=i(11)
atoms%ntype=i(3) ; input%isec1=i(6) ; banddos%orbCompAtom=i(38)
input%coretail_lmax=i(2) ; input%krla=i(4) ; input%kcrel=i(39)
input%coretail_lmax=i(2) ; xcpot%krla=i(4) ; input%kcrel=i(39)
!
CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
rdum=aMix_VHSE( r(27) ); rdum=omega_VHSE( r(28) )
......
......@@ -221,7 +221,7 @@
ENDDO
IF ((xcpot%igrd.EQ.0).AND.(xcpot%icorr.NE.-1)) THEN
!
CALL vxcall(6,xcpot%icorr,input%krla,input%jspins,&
CALL vxcall(6,xcpot%icorr,xcpot%krla,input%jspins,&
& size(vx,1),jrc,rhoss,&
& vx,vxc)
!
......
......@@ -393,7 +393,7 @@
ENDDO
CALL qsf(vacuum%delz,sigm,vacpar(ivac),vacuum%nmz,0)
denz1(1) = rht(1,ivac,ispin) ! get estimate for potential at
CALL vxcall(6,icorr_dummy,input%krla,1,& ! vacuum boundary&
CALL vxcall(6,icorr_dummy,xcpot%krla,1,& ! vacuum boundary&
& 1,1,denz1,&
& vacxpot,vacpot)
! seems to be the best choice for 1D not to substract vacpar
......
......@@ -88,7 +88,7 @@
!
nt=ifftd
CALL vxcall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& ifftd,nt,af3,&
& vx,vxc)
......@@ -133,7 +133,7 @@
! calculate the ex.-cor energy density in real space
!
CALL excall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& ifftd,nt,af3,&
& exc)
......
......@@ -94,7 +94,7 @@ CONTAINS
ENDDO
! calculate the ex.-cor. potential
!
CALL vxcall (6,xcpot%icorr,input%krla,input%jspins, nsp,nsp,rhoxc, vx,vxc)
CALL vxcall (6,xcpot%icorr,xcpot%krla,input%jspins, nsp,nsp,rhoxc, vx,vxc)
! ----> now determine the corresponding potential number
DO js = 1,input%jspins
!
......@@ -131,7 +131,7 @@ CONTAINS
!
! calculate the ex.-cor energy density
!
CALL excall(6,xcpot%icorr,input%krla,input%jspins, nsp,nsp,rhoxc, exc)
CALL excall(6,xcpot%icorr,xcpot%krla,input%jspins, nsp,nsp,rhoxc, exc)
END IF
! ----> now determine the corresponding energy density number
!
......
......@@ -301,7 +301,7 @@ CONTAINS
IF (mpi%irank == 0) THEN
IF (mod(jr,1000).eq.0)&
& WRITE (6,'(/'' 9999ic,kr,stars%ig,js,nsp,iwb='',5i5,l3/&
& '' ch''/(10d15.7))') xcpot%icorr,input%krla,xcpot%igrd,input%jspins,&
& '' ch''/(10d15.7))') xcpot%icorr,xcpot%krla,xcpot%igrd,input%jspins,&
& nsp,lwbc,((ch(k,js),k=1,nsp),js=1,input%jspins)
ENDIF !irank==0
......@@ -374,7 +374,7 @@ CONTAINS
IF (mpi%irank == 0) THEN
IF (mod(jr,2500).EQ.0)&
& WRITE (6,'(/'' 9999ic,kr,stars%ig,js,nsp='',5i5/&
& '' ch''/(10d15.7))') xcpot%icorr,input%krla,xcpot%igrd,input%jspins,&
& '' ch''/(10d15.7))') xcpot%icorr,xcpot%krla,xcpot%igrd,input%jspins,&
& nsp,((ch(k,js),k=1,nsp),js=1,input%jspins)
ENDIF !irank==0
......
......@@ -106,7 +106,7 @@ CONTAINS
! calculate the exchange-correlation potential in real space
!
CALL vxcall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& ifftd2,nt,af2,&
& vx,vxc)
......@@ -138,7 +138,7 @@ CONTAINS
!
IF (input%total) THEN
CALL excall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& ifftd2,nt,af2,&
& exc)
!
......@@ -180,7 +180,7 @@ CONTAINS
ENDDO
CALL vxcall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& vacuum%nmzd,nmzdiff,af2,&
& vxz,vxcz)
!+gu
......@@ -198,7 +198,7 @@ CONTAINS
!
IF (input%total) THEN
CALL excall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& (6,xcpot%icorr,xcpot%krla,input%jspins,&
& vacuum%nmzd,nmzdiff,af2,&
& excz(vacuum%nmzxy+1,ivac))
END IF
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment