Commit dc64847d authored by Daniel Wortmann's avatar Daniel Wortmann

Made vdW stuff in vgen dependend on CMAKE variable Fleur_uses_vdW to avoid...

Made vdW stuff in vgen dependend on CMAKE variable Fleur_uses_vdW to avoid compilation if no fftw is present
Added CPP_MPI dependency in eig66_mpi and initParallelProcesses to enable compilation of serial versions
Made initParallelProcesses a F90 file
parent 552c5c76
......@@ -49,5 +49,5 @@ init/setlomap.F90
init/setup.f90
init/stepf.F90
init/strgn.f90
init/initParallelProcesses.f90
init/initParallelProcesses.F90
)
......@@ -10,8 +10,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
IMPLICIT NONE
INCLUDE 'mpif.h'
TYPE(t_mpi), INTENT(INOUT) :: mpi
TYPE(t_input), INTENT(INOUT) :: input
TYPE(t_sym), INTENT(INOUT) :: sym
......@@ -32,6 +30,8 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
TYPE(t_sphhar), INTENT(INOUT) :: sphhar
TYPE(t_results), INTENT(INOUT) :: results
TYPE(t_obsolete), INTENT(INOUT) :: obsolete
#ifdef CPP_MPI
INCLUDE 'mpif.h'
INTEGER ierr(3)
......@@ -183,7 +183,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
stars%sk2(:) = 0.0
stars%phi2(:) = 0.0
END IF
#endif
END SUBROUTINE initParallelProcesses
END MODULE m_InitParallelProcesses
......@@ -140,7 +140,7 @@ CONTAINS
REAL ,POINTER,INTENT(OUT),OPTIONAL :: real_data_ptr(:)
COMPLEX,POINTER,INTENT(OUT),OPTIONAL :: cmplx_data_ptr(:)
INTEGER,INTENT(OUT) :: handle
#ifdef CPP_MPI
TYPE(c_ptr)::ptr
INTEGER:: e
INTEGER(MPI_ADDRESS_KIND) :: length
......@@ -177,6 +177,7 @@ CONTAINS
CALL C_F_POINTER(ptr,cmplx_data_ptr,(/length/type_size/))
CALL MPI_WIN_CREATE(cmplx_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
ENDIF
#endif
END SUBROUTINE priv_create_memory
......@@ -486,7 +487,7 @@ CONTAINS
#endif
END SUBROUTINE write_eig
#ifdef CPP_MPI
SUBROUTINE priv_put_data(pe,slot,DATA,handle)
IMPLICIT NONE
INTEGER,INTENT(IN) :: pe,slot
......@@ -558,7 +559,7 @@ CONTAINS
ENDIF
END SUBROUTINE priv_get_data
#endif
SUBROUTINE write_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
IMPLICIT NONE
......@@ -568,7 +569,7 @@ CONTAINS
INTEGER,INTENT(IN) :: ksym(:),jsym(:)
REAL,INTENT(IN),OPTIONAL :: mcd(:,:,:)
REAL,INTENT(IN),OPTIONAL :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
#ifdef CPP_MPI
TYPE(t_data_MPI),POINTER :: d
INTEGER:: pe,slot
......@@ -590,6 +591,7 @@ CONTAINS
CALL priv_put_data(pe,slot,RESHAPE(qmtp,(/SIZE(qmtp)/)),d%qmtp_handle)
CALL priv_put_data(pe,slot,RESHAPE(orbcomp,(/SIZE(orbcomp)/)),d%orbcomp_handle)
ENDIF
#endif
END SUBROUTINE write_dos
SUBROUTINE read_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
......@@ -600,7 +602,7 @@ CONTAINS
INTEGER,INTENT(out) :: ksym(:),jsym(:)
REAL,INTENT(out),OPTIONAL :: mcd(:,:,:)
REAL,INTENT(out),OPTIONAL :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
#ifdef CPP_MPI
TYPE(t_data_MPI),POINTER :: d
INTEGER:: pe,slot
......@@ -622,6 +624,7 @@ CONTAINS
CALL priv_get_data(pe,slot,SIZE(qmtp),d%qmtp_handle,rdata=qmtp)
CALL priv_get_data(pe,slot,SIZE(orbcomp),d%orbcomp_handle,rdata=orbcomp)
ENDIF
#endif
END SUBROUTINE read_dos
......
......@@ -17,7 +17,6 @@ vgen/visp5_z.f
)
set(fleur_F90 ${fleur_F90}
vgen/convol.f90
vgen/fleur_vdW.F90
vgen/grdrsis.f90
vgen/int_nv.F90
vgen/lhglptg.f90
......@@ -29,7 +28,6 @@ vgen/pot_mod.f90
vgen/prp_xcfft_map.f90
vgen/psqpw.F90
vgen/rhodirgen.f90
vgen/vdW.F90
vgen/vintcz.f90
vgen/visxc.f90
vgen/visxcg.f90
......@@ -45,3 +43,10 @@ vgen/vvacxy.f90
vgen/write_xcstuff.f90
vgen/xy_av_den.f90
)
if (${Fleur_uses_VdW})
set(fleur_F90 ${fleur_F90}
vgen/fleur_vdW.F90
vgen/vdW.F90
)
endif()
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