Added a script to simplifly the generation of tests and modified the testing...

Added a script to simplifly the generation of tests and modified the testing environment. Documentation still missing. Contributes to #190

cmake/Files_and_Targets.txt

@@ -29,7 +29,6 @@ include(mix/CMakeLists.txt)
 include(vgen/CMakeLists.txt)
 include(inpgen/CMakeLists.txt)
 include(docs/CMakeLists.txt)
-include(tests/CMakeLists.txt)
 include(mpi/CMakeLists.txt)
 include(hybrid/CMakeLists.txt)
 include(eels/CMakeLists.txt)
@@ -39,6 +38,10 @@ include(wannier/uhu/CMakeLists.txt)
 include(forcetheorem/CMakeLists.txt)
 include(rdmft/CMakeLists.txt)
 
+
+include(tests/tests_old.cmake)
+include(tests/tests_new.cmake)
+
 set(inpgen_F77 ${inpgen_F77} 
 inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/lattice2.f inpgen/setab.f inpgen/super_check.f
 inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f inpgen/symproperties.f

diagonalization/chase_diag.F90

@@ -379,21 +379,28 @@ IMPLICIT NONE
     IF (myid==0) CALL write_eig(chase_eig_id,ikpt,jsp,nev+nex,nev+nex,&
          eigenvalues(:(nev+nex)),zmat=zMatTemp)
 
-    CALL hmat%copy(zmatTemp,1,1) !Copy matrix into distributed form
-    call zmatTemp%free()
-    
-    ! --> recover the generalized eigenvectors z by solving z' = l^t * z
+    !Back-Transform
     IF (smat%l_real) THEN
-       CALL pdtrtrs('U','N','N',hmat%global_size1,nev,smat%data_r,1,1,smat%blacs_desc,&
-            hmat%data_r,1,1,smat%blacs_desc,info)
+       CALL PDTRTRI('U','N',smat%global_size1,smat%data_r,1,1,smat%blacs_desc,info)
+       CALL PDGEMM('N','N',smat%global_size1,smat%global_size1,smat%global_size1,1.0,smat%data_r,1,1,smat%blacs_desc,zmatTemp%data_r,1,1,zmattemp%blacs_desc,0.0,hmat%data_r,1,1,hmat%blacs_desc)
     ELSE
-       CALL pztrtrs('U','N','N',hmat%global_size1,nev,smat%data_c,1,1,smat%blacs_desc,&
-            hmat%data_c,1,1,smat%blacs_desc,info)
-    END IF
-    IF (info.NE.0) THEN
-       WRITE (6,*) 'Error in p?trtrs: info =',info
-       CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
+       STOP 'chase no complex'
     ENDIF
+!!$    CALL hmat%copy(zmatTemp,1,1) !Copy matrix into distributed form
+!!$    call zmatTemp%free()
+!!$    
+!!$    ! --> recover the generalized eigenvectors z by solving z' = l^t * z
+!!$    IF (smat%l_real) THEN
+!!$       CALL pdtrtrs('U','N','N',hmat%global_size1,hmat%global_size1,smat%data_r,1,1,smat%blacs_desc,&
+!!$            hmat%data_r,1,1,smat%blacs_desc,info)
+!!$    ELSE
+!!$       CALL pztrtrs('U','N','N',hmat%global_size1,hmat%global_size1,smat%data_c,1,1,smat%blacs_desc,&
+!!$            hmat%data_c,1,1,smat%blacs_desc,info)
+!!$    END IF
+!!$    IF (info.NE.0) THEN
+!!$       WRITE (6,*) 'Error in p?trtrs: info =',info
+!!$       CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
+!!$    ENDIF
 
     !     Redistribute eigvec from ScaLAPACK distribution to each process
     !     having all eigenvectors corresponding to his eigenvalues as above

tests/CMakeLists.txt → tests/tests_old.cmake

@@ -54,3 +54,4 @@ if (${FLEUR_USE_MPI})
 ${test} "${CMAKE_BINARY_DIR}/fleur_MPI" "${mpi_exec}")
    endforeach(test)
 endif()
+