Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

cmake/Files_and_Targets.txt

@@ -50,7 +50,7 @@ init/tetcon.f init/kvecon.f init/boxdim.f math/ylm4.f
 
 set(inpgen_F90  global/constants.f90 io/xsf_io.f90
 types/types_potden.f90 types/types.F90 types/types_mat.F90 eigen/vec_for_lo.f90 eigen/orthoglo.F90 
-types/types_xcpot.F90 types/types_mpi.F90 types/types_lapw.F90
+types/types_xcpot.F90 types/types_mpi.F90 types/types_lapw.F90 types/types_forcetheo.F90
 types/types_tlmplm.F90
 types/types_misc.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 

io/r_inpXML.F90

@@ -554,8 +554,6 @@ SUBROUTINE r_inpXML(&
      noco%l_mperp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_mperp'))
      noco%l_constr = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_constr'))
      Jij%l_disp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_disp'))
-
-     noco%l_spav= evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_spav'))
    
      noco%mix_b = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mix_b'))
      Jij%thetaJ = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@thetaJ'))

main/optional.F90

@@ -62,6 +62,8 @@ CONTAINS
     USE m_flipcdn
     USE m_cdn_io
     USE m_types
+    USE m_pldngen
+   
     IMPLICIT NONE
     !     ..
     !     .. Scalar Arguments ..
@@ -92,8 +94,16 @@ CONTAINS
     !     ..
     it = 1
 
+    IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
+       IF (noco%l_noco) THEN
+          CALL pldngen(sym,stars,atoms,sphhar,vacuum,&
+               cell,input,noco,oneD,sliceplot)
+       ENDIF
+    ENDIF
+
+       
     IF (mpi%irank == 0) THEN
-10     IF (sliceplot%plpot) input%score = .FALSE.
+       IF (sliceplot%plpot) input%score = .FALSE.
        IF (sliceplot%iplot) THEN
           CALL timestart("Plotting")
           IF (input%strho) CALL juDFT_error("strho = T and iplot=T",calledby = "optional")
@@ -157,5 +167,12 @@ CONTAINS
        ENDIF
 
     ENDIF ! mpi%irank == 0
+
+    IF (sliceplot%iplot)      CALL juDFT_end("density plot o.k.",mpi%irank)
+    IF (input%strho)          CALL juDFT_end("starting density generated",mpi%irank)
+    IF (input%swsp)           CALL juDFT_end("spin polarised density generated",mpi%irank)
+    IF (input%lflip)          CALL juDFT_end("magnetic moments flipped",mpi%irank)
+    IF (input%l_bmt)          CALL juDFT_end('"cdnbmt" written',mpi%irank)
+    
   END SUBROUTINE OPTIONAL
 END MODULE m_optional

types/CMakeLists.txt

@@ -10,4 +10,5 @@ types/types_tlmplm.F90
 types/types_misc.F90
 types/types_mpimat.F90
 types/types_potden.f90
+types/types_forcetheo.F90
 )

types/types.F90

@@ -12,4 +12,5 @@ MODULE m_types
   USE m_types_tlmplm
   USE m_types_misc
   USE m_types_potden
+  USE m_types_forcetheo
 END MODULE m_types

types/types_forcetheo.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 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.
+!--------------------------------------------------------------------------------
+
+
+!>This module defines the basic type for calculations of force-theorem type
+!! Here only a dummy is defined that should be extended by a custom made data-type
+!! The functionality is encoded into four functions/subroutines:
+!! start: This routine is called in each SC-loop before the force theorem-loop
+!! next_job: This function returns .true. if another job should be done, it also modifies its
+!!           arguments appropriately to perform the calculation
+!! eval: Here the calculation is done in this function, the results might be stored in
+!!           MODULE variables, IF a .TRUE. is returned, the rest of the loop (charge generation)
+!!           is skipped
+!! postprocess: After the calculation here some IO etc. can be done
+!!
+!!
+!! An example for a non-trivial force-theorem type extending this datatype can be found in
+!! forcetheorem/mae.F90
+
+MODULE m_types_forcetheo
+  TYPE :: t_forcetheo
+     LOGICAL,PRIVATE :: firstloop
+   CONTAINS
+     PROCEDURE :: start   =>forcetheo_start
+     PROCEDURE :: next_job=>forcetheo_next_job 
+     PROCEDURE :: eval    =>forcetheo_eval
+     PROCEDURE :: postprocess => forcetheo_postprocess
+  END TYPE t_forcetheo
+
+CONTAINS
+  SUBROUTINE forcetheo_start(this)
+    IMPLICIT NONE
+    CLASS(t_forcetheo),INTENT(INOUT):: this
+    this%firstloop=.TRUE.
+  END SUBROUTINE forcetheo_start
+
+  LOGICAL FUNCTION forcetheo_next_job(this)
+    IMPLICIT NONE
+    CLASS(t_forcetheo),INTENT(INOUT):: this
+    forcetheo_next_job=this%firstloop
+    this%firstloop=.FALSE.
+  END FUNCTION forcetheo_next_job
+
+  LOGICAL FUNCTION forcetheo_eval(this)
+    IMPLICIT NONE
+    CLASS(t_forcetheo),INTENT(IN):: this
+    forcetheo_eval=.FALSE.
+  END FUNCTION forcetheo_eval
+
+  SUBROUTINE forcetheo_postprocess(this)
+    IMPLICIT NONE
+    CLASS(t_forcetheo),INTENT(IN):: this
+  END SUBROUTINE forcetheo_postprocess
+
+  
+END MODULE m_types_forcetheo
+
+
+!!$MODULE t_extends
+!!$  USE m_types_forcetheo
+!!$  TYPE,EXTENDS(t_forcetheo):: t_jij
+!!$   CONTAINS
+!!$     PROCEDURE :: next_job=>jij_next_job
+!!$  END TYPE t_jij
+!!$
+!!$  TYPE,EXTENDS(t_forcetheo):: t_dmi
+!!$   CONTAINS
+!!$     PROCEDURE :: next_job=>dmi_next_job
+!!$  END TYPE t_dmi
+!!$CONTAINS
+!!$  LOGICAL FUNCTION jij_next_job(this,mpi)
+!!$    IMPLICIT NONE
+!!$    CLASS(t_jij),INTENT(INOUT):: this
+!!$    INTEGER :: mpi
+!!$  END FUNCTION jij_next_job
+!!$
+!!$  LOGICAL FUNCTION dmi_next_job(this,mpi)
+!!$    IMPLICIT NONE
+!!$    CLASS(t_dmi),INTENT(INOUT):: this
+!!$    INTEGER :: mpi
+!!$  END FUNCTION dmi_next_job
+!!$END MODULE t_extends

types/types_misc.F90

@@ -545,8 +545,7 @@ MODULE m_types_misc
      LOGICAL:: l_coreSpec
      LOGICAL:: l_wann
      LOGICAL:: secvar
-     LOGICAL:: evonly(2)
-     LOGICAL:: eigvar(3)
+     LOGICAL:: evonly
      LOGICAL:: total
      LOGICAL:: l_inpXML
      REAL :: scaleCell