Merge branch 'develop' of fleur-git:fleur into develop

cdn_mt/cdnmt.f90

@@ -147,7 +147,7 @@ CONTAINS
           chmom(itype,ispin) = qmtt
           WRITE (6,FMT=8100) itype, (qmtl(l),l=0,3),qmtt
           WRITE (16,FMT=8100) itype, (qmtl(l),l=0,3),qmtt
-8100      FORMAT (' -->',i2,2x,4f9.5,2x,f9.5)
+8100      FORMAT (' -->',i3,2x,4f9.5,2x,f9.5)
 
           attributes = ''
           WRITE(attributes(1),'(i0)') itype

eigen/hsmt_overlap.F90

@@ -294,7 +294,8 @@ CONTAINS
 
        ELSE
 #ifdef CPP_MPI
-          CALL mingeselle(SUB_COMM,n_size,n_rank,lapw%nv, bbhlp, bb)
+ !         CALL mingeselle(SUB_COMM,n_size,n_rank,lapw%nv, bbhlp, bb)
+!
 #endif
        ENDIF
     ENDIF

force/geo.f90

@@ -39,6 +39,8 @@ CONTAINS
     USE m_bfgs
     USE m_bfgs0
     USE m_types
+    USE m_rinpXML
+    USE m_winpXML
     IMPLICIT NONE
     TYPE(t_oneD),INTENT(IN)   :: oneD
     TYPE(t_cell),INTENT(IN)   :: cell
@@ -63,7 +65,54 @@ CONTAINS
 
     TYPE(t_input):: input
 
+    ! temporary variables for XML IO
+    TYPE(t_input)                 :: input_temp
+    TYPE(t_dimension)             :: dimension_temp
+    TYPE(t_atoms)                 :: atoms_temp
+    TYPE(t_sphhar)                :: sphhar_temp
+    TYPE(t_cell)                  :: cell_temp
+    TYPE(t_stars)                 :: stars_temp
+    TYPE(t_sym)                   :: sym_temp
+    TYPE(t_noco)                  :: noco_temp
+    TYPE(t_vacuum)                :: vacuum_temp
+    TYPE(t_sliceplot)             :: sliceplot_temp
+    TYPE(t_banddos)               :: banddos_temp
+    TYPE(t_obsolete)              :: obsolete_temp
+    TYPE(t_enpara)                :: enpara_temp
+    TYPE(t_xcpot)                 :: xcpot_temp
+    TYPE(t_results)               :: results_temp
+    TYPE(t_jij)                   :: jij_temp
+    TYPE(t_kpts)                  :: kpts_temp
+    TYPE(t_hybrid)                :: hybrid_temp
+    TYPE(t_oneD)                  :: oneD_temp
+    LOGICAL                       :: l_opti_temp
+    INTEGER                       :: numSpecies
+    INTEGER                       :: div(3)
+    INTEGER, ALLOCATABLE          :: xmlElectronStates(:,:)
+    INTEGER, ALLOCATABLE          :: atomTypeSpecies(:)
+    INTEGER, ALLOCATABLE          :: speciesRepAtomType(:)
+    REAL, ALLOCATABLE             :: xmlCoreOccs(:,:,:)
+    LOGICAL, ALLOCATABLE          :: xmlPrintCoreStates(:,:)
+    CHARACTER(len=3), ALLOCATABLE :: noel_temp(:)
+    CHARACTER(len=4)              :: namex_temp
+    CHARACTER(len=12)             :: relcor_temp
+    CHARACTER(LEN=20)             :: filename
+    REAL                          :: a1_temp(3),a2_temp(3),a3_temp(3)
+    REAL                          :: scale_temp, dtild_temp
+
     input=input_in
+    atoms_new=atoms
+
+!    na = 1
+!    DO i = 1,atoms_new%ntype
+!       IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
+!       DO j = 1,3
+!          tau0_i(j,i) = atoms_new%taual(j,na)
+!       END DO
+!       tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
+!!       CALL cotra0(tau0_i(1,i),tau0(1,i),cell%amat)
+!       na = na + atoms_new%neq(i)
+!    END DO
 
     CALL bfgs0(&
          &           atoms%ntype,&
@@ -96,8 +145,6 @@ CONTAINS
        WRITE (6,'(a)') "Des woars!"
        CALL juDFT_end(" GEO Des woars ", 1) ! The 1 is temporarily. Should be mpi%irank.
     ELSE
-
-       atoms_new=atoms
        na = 0
        DO itype=1,atoms%ntype
           tau0_i(:,itype)=MATMUL(cell%bmat,tau0(:,itype))
@@ -126,13 +173,34 @@ CONTAINS
           ENDDO
        ENDDO
 
-       CALL judft_error("Writing on new input file not implemented in geo")
-       !        input%l_f = .false.
-       !        CALL rw_inp(&
-       !     &            'W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,&
-       !     &            cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
-       !     &            noel,namex,relcor,a1,a2,a3,scale,dtild,name)
-
+!       CALL judft_error("Writing on new input file not implemented in geo")
+       input%l_f = .false.
+!       CALL rw_inp('W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,&
+!                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
+!                   noel,namex,relcor,a1,a2,a3,scale,dtild,name)
+       IF(input%l_inpXML) THEN
+          ALLOCATE(noel_temp(1),atomTypeSpecies(1),speciesRepAtomType(1))
+          ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
+          ALLOCATE(xmlCoreOccs(1,1,1))
+          CALL r_inpXML(&
+                        atoms_temp,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
+                        banddos_temp,dimension_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,Jij_temp,&
+                        oneD_temp,hybrid_temp,kpts_temp,enpara_temp,sphhar_temp,l_opti_temp,noel_temp,&
+                        namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,scale_temp,dtild_temp,xmlElectronStates,&
+                        xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType)
+          numSpecies = SIZE(speciesRepAtomType)
+          filename = 'inp_new.xml'
+          input_temp%l_f = input%l_f
+          div(:) = MIN(kpts_temp%nmop(:),1)
+          CALL w_inpXML(&
+     &                  atoms_new,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
+                        banddos_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,jij_temp,oneD_temp,hybrid_temp,&
+                        kpts_temp,kpts_temp%nmop,kpts_temp%l_gamma,noel_temp,namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,&
+                        scale_temp,dtild_temp,input_temp%comment,xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
+     &                  atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,numSpecies,enpara_temp)
+          DEALLOCATE(noel_temp,atomTypeSpecies,speciesRepAtomType)
+          DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
+       END IF
     ENDIF
 
     RETURN

global/chkmt.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.
+!--------------------------------------------------------------------------------
+
       MODULE m_chkmt
       USE m_juDFT
       private

global/constants.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_constants
       IMPLICIT NONE
 

global/hybridmix.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_hybridmix
 
       IMPLICIT NONE

global/nmat_rot.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_nmat_rot
 
 ! Calculate the Wigner rotation matrices for complex spherical

global/od_cylbes.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_od_cylbes
       use m_juDFT
       CONTAINS

global/od_phasy.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_od_phasy
       CONTAINS
       SUBROUTINE od_phasy(

global/radflo.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_radflo
   USE m_juDFT
 CONTAINS

global/radsrdn.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_radsrdn
       use m_juDFT
       CONTAINS

global/soc_sym.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_socsym
       use m_juDFT
 !-----------------------------------------------------------------------!

global/sort.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_sort
       CONTAINS
       SUBROUTINE sort(

global/ss_sym.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_sssym
 !-----------------------------------------------------------------------!
 ! tests the compatibility of the symmetry elements with the axis (q)    !

init/inped.F90

@@ -401,7 +401,7 @@
 !--->    evaluate cartesian coordinates of positions
       WRITE (6,FMT=8190) atoms%ntype,atoms%nat
  8190 FORMAT (/,/,' number of atom types=',i3,/,&
-     &       ' total number of atoms=',i2,/,/,t3,'no.',t10,'type',&
+     &       ' total number of atoms=',i4,/,/,t3,'no.',t10,'type',&
      &       t21,'int.-coord.',t49,'cart.coord.',t76,'rmt',t84,&
      &       'jri',t92,'dx',t98,'lmax',/)
       na = 0

init/strgn_dim.F

@@ -164,7 +164,7 @@ c-odim    modifications due to one-dimensionality, YM
 c+odim
 c     listing
       WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d
- 8000 FORMAT (' gmax=',f10.6/' n3d=  ',i5/' n2d=  ',i5/' k1d=  ',
+ 8000 FORMAT (' gmax=',f10.6/' n3d=  ',i10/' n2d=  ',i5/' k1d=  ',
      +       i5/' k2d=  ',i5/' k3d=  ',i5/)
 
       DEALLOCATE (kv2)
@@ -274,8 +274,8 @@ c
 c
 c     listing
       WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d
- 8000 FORMAT (' gmax=',f10.6/' n3d=  ',i5/' n2d=  ',i5/' k1d=  ',
-     +       i5/' k2d=  ',i5/' k3d=  ',i5/)
+ 8000 FORMAT (' gmax=',f10.6/' n3d=  ',i7/' n2d=  ',i7/' k1d=  ',
+     +       i7/' k2d=  ',i7/' k3d=  ',i7/)
 
       DEALLOCATE (kv3,ig)
       END SUBROUTINE strgn2_dim

inpgen/set_inp.f90

@@ -57,12 +57,13 @@
       REAL     dx0(atoms%ntype), rmtTemp(atoms%ntype)
       INTEGER  div(3)
       INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
-      CHARACTER(len=1) :: ch_rw
-      CHARACTER(len=4) :: namex
-      CHARACTER(len=3) :: noel(atoms%ntype)
+      CHARACTER(len=1)  :: ch_rw
+      CHARACTER(len=4)  :: namex
+      CHARACTER(len=3)  :: noel(atoms%ntype)
       CHARACTER(len=12) :: relcor
-      CHARACTER(len=3) :: latnamTemp
-      INTEGER  nu,iofile      
+      CHARACTER(len=3)  :: latnamTemp
+      CHARACTER(LEN=20) :: filename
+      INTEGER  nu,iofile
       INTEGER  iggachk
       INTEGER  n ,iostat, errorStatus, numSpecies
       REAL    scale,scpos ,zc
@@ -428,14 +429,15 @@
          IF(errorStatus.NE.0) THEN
             STOP 'Error: Cannot print out FleurInputSchema.xsd'
          END IF
+         filename = 'inp.xml'
          numSpecies = atoms%nat
          CALL w_inpXML(&
      &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
      &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
      &                 noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
      &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
-     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,numSpecies,&
-     &                 enpara)
+     &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
+     &                 numSpecies,enpara)
 
          IF(juDFT_was_argument("-explicit")) THEN
             sumWeight = 0.0

io/w_inpXML.f90

@@ -21,8 +21,8 @@ SUBROUTINE w_inpXML(&
 &                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
 &                   noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,&
 &                   xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
-&                   atomTypeSpecies,speciesRepAtomType,l_outFile,numSpecies,&
-&                   enpara)
+&                   atomTypeSpecies,speciesRepAtomType,l_outFile,filename,&
+&                   numSpecies,enpara)
 
    USE m_types
    USE m_juDFT_init
@@ -61,6 +61,7 @@ SUBROUTINE w_inpXML(&
    CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd)
    CHARACTER(len=4),INTENT(IN) :: namex
    CHARACTER(len=12),INTENT(IN):: relcor
+   CHARACTER(LEN=*),INTENT(IN) :: filename
    REAL,INTENT(IN),OPTIONAL    :: dtild_opt
    CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)
 
@@ -155,7 +156,7 @@ SUBROUTINE w_inpXML(&
       CALL openXMLElementNoAttributes('inputData')
    ELSE
       fileNum = 5
-      OPEN (fileNum,file='inp.xml',form='formatted',status='unknown')
+      OPEN (fileNum,file=TRIM(ADJUSTL(filename)),form='formatted',status='unknown')
       REWIND (fileNum)
 
       WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'

io/xml/FleurOutputSchema.xsd

@@ -54,6 +54,7 @@
          <xsd:element maxOccurs="unbounded" minOccurs="0" name="coreStates" type="OutCoreStatesType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="allElectronCharges" type="ChargeDensityType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="magneticMomentsInMTSpheres" type="MTMagneticMomentsType"/>
+         <xsd:element maxOccurs="1" minOccurs="0" name="totalForcesOnRepresentativeAtoms" type="OutTotalForcesType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="timing" type="TimingType"/>
@@ -188,6 +189,24 @@
       <xsd:attribute name="weight" type="xsd:double" use="required"/>
    </xsd:complexType>
 
+   <xsd:complexType name="OutTotalForcesType">
+      <xsd:sequence>
+         <xsd:element maxOccurs="unbounded" minOccurs="0" name="forceTotal" type="ForceTotalType"/>
+      </xsd:sequence>
+      <xsd:attribute name="units" type="xsd:string" use="optional"/>
+   </xsd:complexType>
+
+   <xsd:complexType name="ForceTotalType">
+      <xsd:attribute name="atomType" type="xsd:integer" use="required"/>
+      <xsd:attribute name="x" type="xsd:double" use="required"/>
+      <xsd:attribute name="y" type="xsd:double" use="required"/>
+      <xsd:attribute name="z" type="xsd:double" use="required"/>
+      <xsd:attribute name="F_x" type="xsd:double" use="required"/>
+      <xsd:attribute name="F_y" type="xsd:double" use="required"/>
+      <xsd:attribute name="F_z" type="xsd:double" use="required"/>
+      <xsd:attribute name="units" type="xsd:string" use="optional"/>
+   </xsd:complexType>
+
    <xsd:complexType name="TotalEnergyType">
       <xsd:sequence maxOccurs="unbounded">
          <xsd:element maxOccurs="1" minOccurs="0" name="sumOfEigenvalues" type="SumOfEigenvaluesType"/>

main/fleur_init.F90

@@ -64,6 +64,7 @@
           COMPLEX    :: cdum
           CHARACTER(len=4)              :: namex
           CHARACTER(len=12)             :: relcor
+          CHARACTER(LEN=20)             :: filename
           REAL                          :: a1(3),a2(3),a3(3)
           REAL                          :: scale, dtild
 #ifdef CPP_MPI
@@ -124,14 +125,15 @@
                 ALLOCATE (results%force_old(3,atoms%ntype))
                 results%force(:,:,:) = 0.0
 
+                filename = ''
                 numSpecies = SIZE(speciesRepAtomType)
                 CALL w_inpXML(&
      &                        atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
      &                        cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,(/1,1,1/),kpts%l_gamma,&
      &                        noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
      &                        xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
-     &                        atomTypeSpecies,speciesRepAtomType,.TRUE.,numSpecies,&
-     &                        enpara)
+     &                        atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
+     &                        numSpecies,enpara)
                 DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
                 DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
              END IF

mix/metr_z0.f

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
       MODULE m_metrz0
       use m_juDFT
 c     *****************************************************

mix/stdmix.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_stmix
   !
   !      straight mixing,     r.pentcheva, iff, 1996

mix/u_mix.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_umix
   USE m_juDFT
   !

mpi/mpi_bc_all.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_mpi_bc_all
 CONTAINS
   SUBROUTINE mpi_bc_all(&

mpi/mpi_bc_st.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_mpi_bc_st
   !**********************************************************************
   !     mpi_bc_st :  broadcast all information for qpw_to_nmt

mpi/mpi_col_den.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_mpi_col_den
   !
   ! collect all data calculated in cdnval on different pe's on pe 0

mpi/mpi_make_groups.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.
+!--------------------------------------------------------------------------------
+
 MODULE m_mpimakegroups
   use m_juDFT
 CONTAINS

optional/cdnsp.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.
+!--------------------------------------------------------------------------------
+
       MODULE m_cdnsp
       USE m_juDFT
 !     *******************************************************

optional/flipcdn.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.
+!--------------------------------------------------------------------------------
+
       MODULE m_flipcdn
 !     *******************************************************
 !     this subroutine reads the charge density and flips the 

optional/pldngen.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.
+!--------------------------------------------------------------------------------
+
       MODULE m_pldngen
       USE m_juDFT
 !**********************************************************************

optional/plotdop.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.
+!--------------------------------------------------------------------------------
+
       MODULE m_plotdop
       use m_juDFT
       use m_types

tests/CMakeLists.txt

 enable_testing()
 
-# all the following lines should have the following structure:
-#add_test(TESTNAME ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl TESTDIR "${CMAKE_BINARY_DIR}/BINDIR MPIEXEC)
-#where:
-#    TESTNAME is the name of the test (your choice)
-#    TESTDIR is the subdirectory of tests/tests in the source directory in which the test is defined
-#    BINDIR is the name of the executable to test (i.e. fleur or fleur_INVS or fleur_SOC or ...)
-#    MPIEXEC (optional) is the additional stuff you have to add to start an MPI programm
+set(Testdirs CuBulk Fe_1l Fe-Atom CuBand CuDOS Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
+set(Testdirs_INVS CuBulk Fe_1l Fe-Atom CuBand CuDOS)
+set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
+
+#The serial tests
+if (${Fleur_uses_serial})
+   #tests of fleur
+   foreach(test ${Testdirs})
+    add_test(${test} ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur")
+   endforeach(test)
+   #test of fleur_INVS
+   foreach(test ${Testdirs_INVS})
+    add_test("I:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_INVS")
+   endforeach(test)
+   #test of fleur_SOC
+   foreach(test ${Testdirs_SOC})
+    add_test("S:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_SOC")
+   endforeach(test)
+endif()
+
+#The parallel tests
+if (${Fleur_uses_MPI})
+   #tests of fleur
+   foreach(test ${Testdirs})
+    add_test("MPI-${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_MPI")
+   endforeach(test)
+   #test of fleur_INVS
+   foreach(test ${Testdirs_INVS})
+    add_test("MPI-I:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_INVS_MPI")
+   endforeach(test)
+   #test of fleur_SOC
+   foreach(test ${Testdirs_SOC})
+    add_test("MPI-S:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_SOC_MPI")
+   endforeach(test)
+endif()
+
 
 
-add_test(CuBulk ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl CuBulk "${CMAKE_BINARY_DIR}/fleur")

tests/tests/Bi2Te3/files/enpara

+     energy parameters for window 1 spin 1 mix=  1.000000
+     atom     s        p        d        f
+ -->  1  -0.12563  0.07858  0.08105  0.05099 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  2  -0.12578  0.07607  0.08223  0.05263 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  3  -0.12563  0.07858  0.08105  0.05099 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  4  -0.12578  0.07608  0.08223  0.05263 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  5  -0.12563  0.07858  0.08105  0.05099 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  6  -0.12578  0.07608  0.08223  0.05263 change: TTTT skiplo:   5
+ --> lo  -0.58798
+ --> change   T
+ -->  7  -0.17784  0.11045  0.06521  0.03096 change: TTTT skiplo:   0
+ -->  8  -0.17784  0.11045  0.06521  0.03096 change: TTTT skiplo:   0
+ -->  9  -0.17784  0.11045  0.06521  0.03096 change: TTTT skiplo:   0
+ --> 10  -0.17554  0.10941  0.05853  0.02617 change: TTTT skiplo:   0