Commit 4b05079c authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents a18d3963 5bd4f3f8
......@@ -79,13 +79,13 @@
DATA llr(0)/'absolute'/,llr(1)/'floating'/
DATA pmod(0)/'not printed'/,pmod(1)/'printed '/
!
a1(:) = 0
a2(:) = 0
a3(:) = 0
na = 0
CALL rw_inp(&
& 'r',atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
......@@ -94,7 +94,7 @@
!---> pk non-collinear
!---> read the angle information from nocoinf
noco%qss(:) = 0.0
IF (noco%l_noco) THEN
IF (noco%l_noco) THEN
CALL inpnoco(&
& atoms,input,vacuum,jij,noco)
ELSE
......@@ -139,7 +139,7 @@
vacuum%dvac = scale*vacuum%dvac
dtild = scale*dtild
!+odim
IF (.NOT.oneD%odd%d1) THEN
IF (.NOT.oneD%odd%d1) THEN
IF ((dtild-vacuum%dvac.LT.0.0).AND.input%film) THEN
write(6,'(2(a7,f10.5))') 'dtild:',dtild,' dvac:',vacuum%dvac
CALL juDFT_error("dtild < dvac",calledby="inped")
......@@ -180,8 +180,7 @@
cell%amat(:,3) = a3(:)
CALL inv3(cell%amat,cell%bmat,cell%omtil)
cell%bmat(:,:) = tpi_const*cell%bmat(:,:)
cell%bbmat=matmul(transpose(cell%bmat),cell%bmat)
cell%bbmat=matmul(cell%bmat,transpose(cell%bmat))
cell%omtil = abs(cell%omtil)
IF (input%film .AND. .NOT.oneD%odd%d1) THEN
......@@ -204,7 +203,7 @@
ENDIF
ENDIF
WRITE (6,FMT=8080)
8080 FORMAT (/,/,1x,'bravais matrices of real and reciprocal lattices',&
& /)
......@@ -258,8 +257,8 @@
xcpot%igrd = 0
IF (xcpot%icorr.GE.6) xcpot%igrd = 1
input%krla = 0
IF (relcor.EQ.'relativistic') THEN
input%krla = 1
IF (relcor.EQ.'relativistic') THEN
input%krla = 1
IF (xcpot%igrd.EQ.1) THEN
WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
WRITE(6,*) 'only without relativistic corrections !'
......@@ -279,7 +278,7 @@
obsolete%ndvgrd = max(obsolete%ndvgrd,3)
IF ((xcpot%igrd.NE.0).AND.(xcpot%igrd.NE.1)) THEN
IF ((xcpot%igrd.NE.0).AND.(xcpot%igrd.NE.1)) THEN
WRITE (6,*) 'selecting l91 or pw91 as XC-Potental you should'
WRITE (6,*) ' have 2 lines like this in your inp-file:'
WRITE (6,*) 'igrd=1,lwb=F,ndvgrd=4,idsprs=0,chng= 1.000E-16'
......@@ -342,7 +341,7 @@
IF (ntst == n) THEN
atoms%zatom(n) = atoms%zatom(n) + zp
ENDIF
ENDDO
ENDDO
CLOSE (17)
ENDIF
!
......@@ -351,7 +350,7 @@
DO i = 1,atoms%jri(n)
atoms%rmsh(i,n) = r
r = r*dr
ENDDO
ENDDO
atoms%volmts(n) = fpi_const/3.*atoms%rmt(n)**3
cell%volint = cell%volint - atoms%volmts(n)*atoms%neq(n)
......@@ -423,10 +422,10 @@
!---> lpr=0,form66=f,l_f=f,eonly=f is an example.
if (all(obsolete%lpr.ne.(/0,1/))) call judft_error("Wrong choice of lpr",calledby="inped")
!
!
!---> lnonsph(n): max. l for H -setup in each atom type;
!
#ifdef CPP_APW
DO n = 1,atoms%ntype
!+APW
......@@ -436,8 +435,8 @@
IF (atoms%lnonsph(n).EQ.0) atoms%lnonsph(n) = atoms%lmax(n)
atoms%lnonsph(n) = min(atoms%lnonsph(n),atoms%lmax(n))
ENDDO
#endif
#endif
!---> nwd = number of energy windows; lepr = 0 (1) for energy
!---> parameters given on absolute (floating) scale
WRITE (16,FMT=*) 'nwd=',obsolete%nwd,'lepr=',obsolete%lepr
......@@ -559,7 +558,7 @@
IF (input%isec1<input%itmax) CALL juDFT_error("LO + Wu not implemented"&
& ,calledby ="inped")
IF (atoms%nlo(n).GT.atoms%nlod) THEN
WRITE (6,*) 'nlo(n) =',atoms%nlo(n),' > nlod =',atoms%nlod
WRITE (6,*) 'nlo(n) =',atoms%nlo(n),' > nlod =',atoms%nlod
CALL juDFT_error("nlo(n)>nlod",calledby ="inped")
ENDIF
DO j=1,atoms%nlo(n)
......@@ -582,7 +581,7 @@
#endif
ENDIF
ENDDO
!
!
! Check for LDA+U:
!
atoms%n_u = 0
......@@ -596,7 +595,7 @@
& 'LO and LDA+U for same l not implemented'
ENDDO
ENDIF
ENDIF
ENDIF
ENDDO
IF (atoms%n_u.GT.0) THEN
IF (input%secvar) CALL juDFT_error&
......@@ -644,7 +643,7 @@
IF (vacuum%izlay(i,1).lt.1) THEN
CALL juDFT_error("STOP DOS: all layers must be at z>0"&
& ,calledby ="inped")
ENDIF
ENDDO
ENDIF
......
......@@ -17,7 +17,7 @@
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_cell),INTENT(INOUT) :: cell
TYPE(t_noco),INTENT(INOUT) :: noco
TYPE(t_stars),INTENT(INOUT) :: stars
TYPE(t_stars),INTENT(INOUT) :: stars
TYPE(t_dimension),INTENT(INOUT) :: dimension
TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_oneD),INTENT(INOUT) :: oneD
......@@ -32,7 +32,7 @@
stars%kq1d = 0 ; stars%kq2d = 0 ; stars%kq3d = 0
obsolete%nwd = obsolete%nwdd
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
cell%bbmat=matmul(transpose(cell%bmat),cell%bmat)
cell%bbmat=matmul(cell%bmat,transpose(cell%bmat))
!
jij%nqpt=1
IF (jij%l_J) THEN
......@@ -107,6 +107,7 @@
stars%kq1d = max(kq1,stars%kq1d)
stars%kq2d = max(kq2,stars%kq2d)
stars%kq3d = max(kq3,stars%kq3d)
dimension%nvd = max(dimension%nvd,nv)
dimension%nv2d = max(dimension%nv2d,nv2)
......@@ -117,7 +118,7 @@
ENDIF
ENDDO ! q-pts
ENDDO ! windows
IF (jij%l_J) THEN
CLOSE(113)
ENDIF
......
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