Commit 47a9af21 authored by Markus Betzinger's avatar Markus Betzinger

Merge branch 'develop' of ifflinux:fleur into develop

parents 37f3e420 d70284f5
......@@ -40,7 +40,8 @@ inpgen/closure.f inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.
)
set(inpgen_F90 io/xsf_io.f90
global/types.F90 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 io/rw_inp.f90)
global/types.F90 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 io/rw_inp.f90 juDFT/juDFT.F90
juDFT/stop.F90 juDFT/time.F90 juDFT/init.F90)
set(fleur_SRC ${fleur_F90} ${fleur_F77})
......
......@@ -180,6 +180,7 @@ PROGRAM inpgen
CLOSE (55)
ENDIF
DEALLOCATE (vacuum%izlay)
DEALLOCATE ( atoms%taual,sym%mrot,sym%tau,atoms%neq,atoms%zatom,atoms%rmt,natmap,atoms%pos,idlist )
IF (inistop) CALL juDFT_end("Symmetry done")
......
......@@ -115,7 +115,8 @@
obsolete%lpr = 0 ; input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%spinf = 2.0 ; obsolete%lepr = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; obsolete%nwd = 1 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
ALLOCATE(vacuum%izlay(vacuum%layerd,2))
banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0
atoms%lda_u%l = -1 ; atoms%relax(1:2,:) = 1 ; atoms%relax(:,:) = 1
input%epsdisp = 0.00001 ; input%epsforce = 0.00001 ; input%xa = 2.0 ; input%thetad = 330.0
......@@ -250,6 +251,7 @@
selct2(2,:) = 0
selct2(3,:) = 4
selct2(4,:) = 2
ALLOCATE(hybrid%lcutm2(atoms%ntypd),hybrid%lcutwf(atoms%ntypd))
hybrid%lcutm2 = 4
hybrid%lcutwf = atoms%lmax - atoms%lmax / 10
hybrid%ewaldlambda = 3
......@@ -350,6 +352,8 @@
9999 FORMAT ( 'nkpt=',i5,',nx=',i2,',ny=',i2,',nz=',i2,',gamma=',l1)
CLOSE (iofile)
END IF ! l_hyb
DEALLOCATE(hybrid%lcutm2,hybrid%lcutwf)
!HF
END SUBROUTINE set_inp
END MODULE m_setinp
......@@ -84,14 +84,14 @@
IF (PRESENT(dtild_opt)) dtild=dtild_opt
IF (PRESENT(name_opt)) name=name_opt
! Initialize variables
l_hyb = .false.
!---------------------------------------------------------------------
IF (ch_rw.eq.'r') THEN
!--------------------------------------------------------------------
OPEN (5,file='inp',form='formatted',status='old')
! Initialize variables
l_hyb = .false.
!
a1(:) = 0
a2(:) = 0
......
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