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

configure.sh

@@ -23,6 +23,7 @@ do
 	-all_tests) all_tests=1;;
 	-l) shift;label=$1;;
 	-m) shift;machine=$1;;
+	-cmake) shift;cmake=$1;;
         -d) debug=1;;
 	-*) error="Unkown argument";;
 	*)  break;;	# terminate while loop
@@ -174,8 +175,14 @@ echo "Machine config:$machine"
 configure_machine
 
 #run cmake
+if [ "$cmake" ]
+then
+    echo "Using provided cmake:$cmake"
+else
+    cmake="cmake"
+fi
 
-cmake -Dall_tests=$all_tests -DCMAKE_BUILD_TYPE=$BUILD $DIR 2>&1 |tee configure.out
+${cmake} -Dall_tests=$all_tests -DCMAKE_BUILD_TYPE=$BUILD $DIR 2>&1 |tee configure.out
 
 if [ -r $buildname/Makefile ]
 then

diagonalization/CMakeLists.txt

@@ -7,4 +7,5 @@ diagonalization/magma.F90
 diagonalization/elpa.F90
 diagonalization/scalapack.F90
 diagonalization/chase_diag.F90
+diagonalization/symmetrize_matrix.f90
 diagonalization/elemental.F90)

diagonalization/eigen_diag.F90

@@ -72,7 +72,7 @@ CONTAINS
     !Select the solver
     SELECT CASE (priv_select_solver(parallel))
     CASE (diag_elpa)
-       !CALL elpa(hmat,smat,ne,eig,ev)
+       CALL elpa_diag(hmat,smat,ne,eig,ev)
     CASE (diag_elemental)
        !CALL ELEMENTAL(hmat,smat,ne,eig,ev)
     CASE (diag_scalapack)

diagonalization/symmetrize_matrix.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_symmetrize_matrix
+  USE m_juDFT
+
+CONTAINS
+  SUBROUTINE symmetrize_matrix(mpi,noco,kpts,nk,hmat,smat)
+    USE m_types
+    IMPLICIT NONE
+    TYPE(t_mpi),INTENT(IN)     :: mpi
+    TYPE(t_noco),INTENT(in)    :: noco
+    TYPE(t_kpts),INTENT(in)    :: kpts
+    INTEGER,INTENT(in)         :: nk
+    CLASS(t_mat),INTENT(inout) :: hmat,smat
+
+    !Check if we could exploit a real matrix even without inversion symmetry
+    realcomplex:IF (.NOT.noco%l_noco.AND..NOT.hmat%l_real) THEN
+       IF (ALL(ABS(kpts%bk(:,nk))<1E-10)) THEN
+          IF (ANY(ABS(AIMAG(hmat%data_c))>1e-10)) EXIT realcomplex
+          
+          IF (mpi%irank==0) THEN
+             PRINT *,"Complex matrix made real"
+             WRITE(6,*) "Complex matrix made real"
+          END IF
+             
+          !We are using Gamma point, so matrix should be real
+          IF (ALLOCATED(smat%data_r)) DEALLOCATE(smat%data_r)
+          ALLOCATE(smat%data_r(SIZE(smat%data_c,1),SIZE(smat%data_c,2)))
+          smat%data_r=smat%data_c;smat%l_real=.TRUE.
+          DEALLOCATE(smat%data_c)
+
+          IF (ALLOCATED(hmat%data_r)) DEALLOCATE(hmat%data_r)
+          ALLOCATE(hmat%data_r(SIZE(hmat%data_c,1),SIZE(hmat%data_c,2)))
+          hmat%data_r=hmat%data_c;hmat%l_real=.TRUE.
+          DEALLOCATE(hmat%data_c)
+
+       ENDIF
+    ENDIF realcomplex
+
+  END SUBROUTINE symmetrize_matrix
+END MODULE m_symmetrize_matrix

eigen/eigen.F90

@@ -39,7 +39,9 @@ CONTAINS
 #ifdef CPP_MPI
     USE m_mpi_bc_potden
 #endif
+    USE m_symmetrize_matrix
 
+    
     IMPLICIT NONE
     TYPE(t_results),INTENT(INOUT):: results
     CLASS(t_xcpot),INTENT(IN)    :: xcpot
@@ -146,6 +148,9 @@ CONTAINS
           l_wu=.FALSE.
           ne_all=DIMENSION%neigd
           if (allocated(zmat)) deallocate(zmat)
+          !Try to symmetrize matrix
+          CALL symmetrize_matrix(mpi,noco,kpts,nk,hmat,smat)
+          
           CALL eigen_diag(hmat,smat,nk,jsp,iter,ne_all,eig,zMat)
           DEALLOCATE(hmat,smat)
 
@@ -159,7 +164,7 @@ CONTAINS
 #else
           ne_found=ne_all
 #endif          
-          IF (.NOT.l_real) THEN
+          IF (.NOT.zmat%l_real) THEN
              zMat%data_c(:lapw%nmat,:ne_found) = CONJG(zMat%data_c(:lapw%nmat,:ne_found))
           END IF
           CALL write_eig(eig_id, nk,jsp,ne_found,ne_all,&