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

global/chkmt.f90

@@ -125,7 +125,7 @@
          taualAux(1,i) = atoms%taual(1,i) - FLOOR(atoms%taual(1,i))
          taualAux(2,i) = atoms%taual(2,i) - FLOOR(atoms%taual(2,i))
          taualAux(3,i) = atoms%taual(3,i) - FLOOR(atoms%taual(3,i))
-         posAux(:,i) = matmul(amatAux,taualAux(:,i))
+         posAux(:,i) = MATMUL(TRANSPOSE(amatAux),taualAux(:,i))
       END DO
 
 !     2. Get minimal and maximal coordinates for auxiliary unit cell

io/cdn_io.F90

@@ -25,6 +25,7 @@ MODULE m_cdn_io
    IMPLICIT NONE
 
    PRIVATE
+   PUBLIC printDensityFileInfo
    PUBLIC readDensity, writeDensity
    PUBLIC isDensityFilePresent, isCoreDensityPresent
    PUBLIC readCoreDensity, writeCoreDensity
@@ -48,6 +49,69 @@ MODULE m_cdn_io
 
    CONTAINS
 
+   SUBROUTINE printDensityFileInfo()
+
+      INTEGER            :: mode, i
+      LOGICAL            :: l_exist
+
+#ifdef CPP_HDF
+      INTEGER(HID_T)    :: fileID
+#endif
+      INTEGER           :: currentStarsIndex,currentLatharmsIndex
+      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
+      INTEGER           :: readDensityIndex, lastDensityIndex
+      CHARACTER(LEN=30) :: archiveName
+
+      INTEGER           :: iterTemp, starsIndexTemp, latharmsIndexTemp 
+      INTEGER           :: structureIndexTemp,stepfunctionIndexTemp
+      INTEGER           :: previousDensityIndex, jspinsTemp
+      REAL              :: fermiEnergyTemp
+      LOGICAL           :: l_qfixTemp
+
+
+      CALL getMode(mode)
+
+      WRITE(*,'(a)') 'Available densities info'
+      WRITE(*,*)
+
+      IF(mode.EQ.CDN_HDF5_MODE) THEN
+#ifdef CPP_HDF
+         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
+         IF (l_exist) THEN
+            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
+            WRITE(*,'(a)') 'densityIndex   prevDensity   iteration'
+            DO i = 1, lastDensityIndex
+               archiveName = ''
+               WRITE(archiveName,'(a,i0)') '/cdn-', i
+
+               l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
+               IF(.NOT.l_exist) THEN
+                  CYCLE
+               END IF
+
+               CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
+                                        iterTemp, starsIndexTemp, latharmsIndexTemp, structureIndexTemp,&
+                                        stepfunctionIndexTemp,previousDensityIndex, jspinsTemp,&
+                                        fermiEnergyTemp, l_qfixTemp)
+
+               WRITE(*,'(3i10)') i, previousDensityIndex, iterTemp
+
+            END DO
+            CALL closeCDNPOT_HDF(fileID)
+         ELSE
+            WRITE(*,'(a)') "No cdn.hdf file found. Density file info is not available."
+         END IF
+#else
+         WRITE(*,'(a)') "Fleur is not compiled with HDF5 support. Density file info is not available."
+#endif
+      ELSE
+         WRITE(*,'(a)') "Density file info is only available if '-hdf_cdn' switch is used."
+      END IF
+
+   END SUBROUTINE printDensityFileInfo
+
+
    SUBROUTINE readDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
                           relCdnIndex,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
 

main/CMakeLists.txt

@@ -6,6 +6,7 @@ main/fleur.F90
 main/fleur_init.F90
 main/fleur_job.F90
 main/fleur_help.f90
+main/fleur_info.f90
 main/mix.F90
 main/optional.f90
 main/totale.f90

main/fleur_info.f90

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!
+!!! This module realizes the Fleur info mode: It prints out some information
+!!! about the charge density file and then ends the program.
+!!!
+!!!                             GM'17
+!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+MODULE m_fleur_info
+
+   IMPLICIT NONE
+
+   CONTAINS
+
+   SUBROUTINE fleur_info()
+
+      USE m_juDFT
+      USE m_cdn_io
+
+      IMPLICIT NONE
+
+      LOGICAL       :: l_exist
+
+      IF (.NOT.juDFT_was_argument("-info")) RETURN
+
+      WRITE(*,*) 'Fleur info mode'
+      WRITE(*,*) '================================================='
+      WRITE(*,*) ''
+      CALL printDensityFileInfo()
+      WRITE(*,*) '================================================='
+      CALL juDFT_error("Fleur info output completed")
+   END SUBROUTINE fleur_info
+
+END MODULE m_fleur_info

main/fleur_init.F90

@@ -27,6 +27,7 @@
           USE m_winpXML
           USE m_setupMPI
           USE m_cdn_io
+          USE m_fleur_info
           USE m_checks
 #ifdef CPP_MPI
           USE m_mpi_bc_all,  ONLY : mpi_bc_all
@@ -489,6 +490,10 @@
              hybrid%l_calhf   = .FALSE.
           END IF
 
+          IF (mpi%irank.EQ.0) THEN
+             CALL fleur_info()
+          END IF
+
           !Finalize the MPI setup
           CALL setupMPI(kpts%nkpt,mpi)
 

main/fleur_job.F90

@@ -140,7 +140,9 @@ CONTAINS
         !$        juDFT_error("MPI not usable with OpenMP")
         !Select the io-mode from the command-line
 #endif
-        if (irank==0) call fleur_help()
+        IF (irank==0) THEN
+           CALL fleur_help()
+        END IF
     END SUBROUTINE
 
     SUBROUTINE fleur_job_execute(jobs)