Create a place for input parameter checks

init/CMakeLists.txt

@@ -38,6 +38,7 @@ init/stepf.F90
 init/strgn.f90
 init/postprocessInput.F90
 init/initParallelProcesses.F90
+init/checkInputParams.f90
 init/old_inp/fleur_init_old.F90
 init/lapw_dim.F90
 )

init/checkInputParams.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2019 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_checkInputParams
+
+CONTAINS
+
+SUBROUTINE checkInputParams(mpi,input,dimension,atoms,noco,xcpot,oneD)
+
+   USE m_juDFT
+   USE m_types
+
+   TYPE(t_mpi),           INTENT(IN)    :: mpi
+   TYPE(t_input),         INTENT(IN)    :: input
+   TYPE(t_dimension),     INTENT(IN)    :: dimension
+   TYPE(t_atoms),         INTENT(IN)    :: atoms
+   TYPE(t_noco),          INTENT(IN)    :: noco
+   CLASS(t_xcpot),        INTENT(IN)    :: xcpot
+   TYPE(t_oneD),          INTENT(IN)    :: oneD
+
+   IF(mpi%irank.NE.0) RETURN
+
+   IF(noco%l_noco.AND.noco%l_soc.AND.ANY(atoms%nlo(:).GT.0)) THEN
+      CALL juDFT_warn('In l_noco+l_soc SOC contributions to LOs are not taken into account!',&
+                      calledby = 'checkInputParams',hint='If you know what you do deactivate this stop.')
+   END IF
+
+   IF (((xcpot%is_hybrid().OR.input%l_rdmft)).AND.((input%film.OR.oneD%odi%d1))) THEN
+      CALL juDFT_error("2D film and 1D calculations not implemented for HF/EXX/PBE0/HSE", &
+                       calledby ="fleur", hint="Use a supercell or a different functional")
+   END IF
+
+END SUBROUTINE checkInputParams
+
+
+END MODULE m_checkInputParams

main/fleur_init.F90

@@ -21,6 +21,7 @@
           USE m_gen_bz
           USE m_ylm
           USE m_InitParallelProcesses
+          USE m_checkInputParams
           USE m_xmlOutput
           USE m_constants
           USE m_winpXML
@@ -276,16 +277,11 @@
           DIMENSION%lmd     = atoms%lmaxd* (atoms%lmaxd+2)
           DIMENSION%lmplmd  = (DIMENSION%lmd* (DIMENSION%lmd+3))/2
 
-          
-
           ALLOCATE (stars%igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1))
           ALLOCATE (stars%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1))
 #ifdef CPP_MPI
-          CALL mpi_bc_all(&
-               &           mpi,stars,sphhar,atoms,obsolete,&
-               &           sym,kpts,DIMENSION,input,field,&
-               &           banddos,sliceplot,vacuum,cell,enpara,&
-               &           noco,oneD,hybrid)
+          CALL mpi_bc_all(mpi,stars,sphhar,atoms,obsolete,sym,kpts,DIMENSION,input,field,&
+                          banddos,sliceplot,vacuum,cell,enpara,noco,oneD,hybrid)
 #endif
 
           ! Set up pointer for backtransformation from g-vector in positive 
@@ -333,6 +329,8 @@
              sym%nsym = 2*sym%nop
           END IF
 
+          CALL checkInputParams(mpi,input,dimension,atoms,noco,xcpot,oneD)
+
           ! Initializations for Wannier functions (start)
           IF (mpi%irank.EQ.0) THEN
 #ifdef CPP_WANN
@@ -433,10 +431,6 @@
           ! Initializations for Wannier functions (end)
 
           IF (xcpot%is_hybrid().OR.input%l_rdmft) THEN
-             IF (input%film.OR.oneD%odi%d1) THEN
-                CALL juDFT_error("2D film and 1D calculations not implemented for HF/EXX/PBE0/HSE", &
-                                 calledby ="fleur", hint="Use a supercell or a different functional")
-             END IF
 
 !             IF( ANY( atoms%l_geo  ) )&
 !                  &     CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&