Commit 91393e15 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes to make code compile after merge

parent 33530c6b
...@@ -34,8 +34,8 @@ include(mpi/CMakeLists.txt) ...@@ -34,8 +34,8 @@ include(mpi/CMakeLists.txt)
include(hybrid/CMakeLists.txt) include(hybrid/CMakeLists.txt)
include(eels/CMakeLists.txt) include(eels/CMakeLists.txt)
#include(wannier/CMakeLists.txt) include(wannier/CMakeLists.txt)
#include(wannier/uhu/CMakeLists.txt) include(wannier/uhu/CMakeLists.txt)
set(inpgen_F77 set(inpgen_F77
global/constants.f inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/lattice2.f inpgen/setab.f inpgen/super_check.f global/constants.f inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/lattice2.f inpgen/setab.f inpgen/super_check.f
...@@ -49,7 +49,7 @@ init/tetcon.f init/kvecon.f ...@@ -49,7 +49,7 @@ init/tetcon.f init/kvecon.f
) )
set(inpgen_F90 io/xsf_io.f90 set(inpgen_F90 io/xsf_io.f90
global/types.F90 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/types.F90 global/types_rcmat.F90 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90
juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90 init/julia.f90 global/utility.F90 juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90 init/julia.f90 global/utility.F90
init/compile_descr.F90 io/xmlOutput.F90 init/brzone2.f90) init/compile_descr.F90 io/xmlOutput.F90 init/brzone2.f90)
......
set(fleur_F90 ${fleur_F90} set(fleur_F90 ${fleur_F90}
hybrid/abcrot.F90 hybrid/exchange_core.F90 hybrid/mixedbasis.F90 hybrid/symmetrizeh.F90 hybrid/hyb_abcrot.F90 hybrid/exchange_core.F90 hybrid/mixedbasis.F90 hybrid/symmetrizeh.F90
hybrid/checkolap.F90 hybrid/exchange_val_hf.F90 hybrid/read_core.F90 hybrid/wavefproducts.F90 hybrid/checkolap.F90 hybrid/exchange_val_hf.F90 hybrid/read_core.F90 hybrid/wavefproducts.F90
hybrid/coulombmatrix.F90 hybrid/gen_wavf.F90 hybrid/spmvec.F90 hybrid/hybrid.F90 hybrid/coulombmatrix.F90 hybrid/gen_wavf.F90 hybrid/spmvec.F90 hybrid/hybrid.F90
hybrid/HF_init.F90 hybrid/hsfock.F90 hybrid/subvxc.F90 hybrid/add_Vnonlocal.F90 hybrid/HF_init.F90 hybrid/hsfock.F90 hybrid/subvxc.F90 hybrid/add_Vnonlocal.F90
......
...@@ -30,7 +30,7 @@ ...@@ -30,7 +30,7 @@
USE m_util ,ONLY: modulo1 USE m_util ,ONLY: modulo1
USE m_olap USE m_olap
USE m_types USE m_types
USE m_abcrot USE m_hyb_abcrot
USE m_io_hybrid USE m_io_hybrid
IMPLICIT NONE IMPLICIT NONE
...@@ -288,7 +288,7 @@ ...@@ -288,7 +288,7 @@
! MT wavefunction coefficients are calculated in a local coordinate system ! MT wavefunction coefficients are calculated in a local coordinate system
! rotate them in the global one ! rotate them in the global one
CALL abcrot(& CALL hyb_abcrot(&
hybrid,atoms,hybrid%nbands(ikpt0),& hybrid,atoms,hybrid%nbands(ikpt0),&
sym,& sym,&
cell,oneD,& cell,oneD,&
......
MODULE m_abcrot MODULE m_hyb_abcrot
CONTAINS CONTAINS
SUBROUTINE abcrot(hybrid,atoms,neig,sym,cell,oneD,& SUBROUTINE hyb_abcrot(hybrid,atoms,neig,sym,cell,oneD,&
& acof,bcof,ccof) & acof,bcof,ccof)
! *************************************************************** ! ***************************************************************
! * This routine transforms a/b/cof which are given wrt rotated * ! * This routine transforms a/b/cof which are given wrt rotated *
...@@ -88,5 +88,5 @@ MODULE m_abcrot ...@@ -88,5 +88,5 @@ MODULE m_abcrot
ENDDO ENDDO
ENDDO ENDDO
END SUBROUTINE abcrot END SUBROUTINE hyb_abcrot
end MODULE m_abcrot END MODULE m_hyb_abcrot
...@@ -103,7 +103,7 @@ CONTAINS ...@@ -103,7 +103,7 @@ CONTAINS
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER:: eig_id INTEGER:: eig_id
INTEGER:: it,ithf INTEGER:: it,ithf,pc
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
!--- J< !--- J<
INTEGER :: phn INTEGER :: phn
...@@ -153,7 +153,7 @@ CONTAINS ...@@ -153,7 +153,7 @@ CONTAINS
CALL wann_optional(input,atoms,sym,cell,oneD,noco,wann) CALL wann_optional(input,atoms,sym,cell,oneD,noco,wann)
END IF END IF
IF (wann%l_gwf) input%itmax = 1 IF (wann%l_gwf) input%itmax = 1
l_real = (sym%invs).AND.(.NOT.noco%l_noco) ! Is this right? I took it from eigen.
!-Wannier !-Wannier
ALLOCATE (eig_idList(wann%nparampts)) ALLOCATE (eig_idList(wann%nparampts))
...@@ -525,7 +525,7 @@ CONTAINS ...@@ -525,7 +525,7 @@ CONTAINS
IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,& CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
wann,noco,cell,enpara,banddos,sliceplot,results,& wann,noco,cell,enpara,banddos,sliceplot,results,&
eig_idList,l_real,kpts%nkpt) eig_idList,(sym%invs).AND.(.NOT.noco%l_noco),kpts%nkpt)
END IF END IF
IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur") IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur")
!-Wannier !-Wannier
......
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_wann_postproc_setup4 MODULE m_wann_postproc_setup4
#ifdef CPP_WANN4
CONTAINS CONTAINS
SUBROUTINE wann_postproc_setup4( SUBROUTINE wann_postproc_setup4(
> natd,nkpts,kpoints,amat,bmat, > natd,nkpts,kpoints,amat,bmat,
...@@ -154,4 +161,5 @@ c & ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3) ...@@ -154,4 +161,5 @@ c & ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
END SUBROUTINE wann_postproc_setup4 END SUBROUTINE wann_postproc_setup4
#endif
END MODULE m_wann_postproc_setup4 END MODULE m_wann_postproc_setup4
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_wann_postproc_setup5 MODULE m_wann_postproc_setup5
#ifdef CPP_WANN5
CONTAINS CONTAINS
SUBROUTINE wann_postproc_setup5( SUBROUTINE wann_postproc_setup5(
> natd,nkpts,kpoints,amat,bmat, > natd,nkpts,kpoints,amat,bmat,
...@@ -154,4 +161,5 @@ c & ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3) ...@@ -154,4 +161,5 @@ c & ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
END SUBROUTINE wann_postproc_setup5 END SUBROUTINE wann_postproc_setup5
#endif
END MODULE m_wann_postproc_setup5 END MODULE m_wann_postproc_setup5
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