Implementation of the density matrix

Serial and OMP version

CMakeLists.txt

@@ -100,13 +100,18 @@ if(ENABLE_MPI)
   endif()
 endif()
 
+
+#===============================================
 include(RelaxSE_Sources)
+include(RelaxSE_dens)
 if(ENABLE_DEV)
   add_definitions(-DVAR_DEV)
   include(RelaxSE_dev)
 endif()
 
+
 # Common Libraries
+#===============================================
 add_library(RelaxSE_common
   ${RELAXSE_COMMON})
 
@@ -161,10 +166,12 @@ add_dependencies(RelaxSE_lib RelaxSE_common)
 if(ENABLE_DEV)
   add_library(RelaxSE_prop
     ${RELAXSE_SOURCES_prop}
+    ${RELAXSE_dens}
     ${RELAXSE_dev})
 else()
   add_library(RelaxSE_prop
-    ${RELAXSE_SOURCES_prop})
+    ${RELAXSE_SOURCES_prop}
+    ${RELAXSE_dens})
 endif()
 
 if (ENABLE_NOGEN)

cmake/RelaxSE_dens.cmake

+set(RELAXSE_dens
+  src/dens/dens.F90
+  src/dens/dens_act.F90
+  src/dens/dens_part.F90
+  src/dens/dens_trou.F90
+  src/dens/dens_exdiag_tp.F90
+  src/dens/dens_exdiag_ap.F90
+  src/dens/dens_exdiag_ta.F90
+  #src/dens/verif_dens.F90
+  )

cmake/RelaxSE_dev.cmake

-set(RELAXSE_dev
-  src/generator/dev/dens.F90
-  src/generator/dev/dens_act.F90
-  src/generator/dev/dens_part.F90
-  src/generator/dev/dens_trou.F90
-  src/generator/dev/dens_exdiag_tp.F90
-  src/generator/dev/dens_exdiag_ap.F90
-  src/generator/dev/dens_exdiag_ta.F90
-  src/generator/dev/verif_dens.F90
-  )
+set(RELAXSE_dev(
+)

cmake/TestsRelaxSE.cmake

@@ -65,7 +65,7 @@ if(ENABLE_MPI)
   add_runtest(CuO_03450_smallbatch_noMPIload)
 endif()
 
-if(ENABLE_DEV)
+
   
   add_test(
     NAME prop_CuO_02204
@@ -90,5 +90,8 @@ if(ENABLE_DEV)
     COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_03450/runtest.stderr.logprop)
   set_tests_properties(prop_CuO_03450 PROPERTIES
     RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
+
+
+if(ENABLE_DEV)
   
 endif()

src/prop.F90

@@ -43,10 +43,8 @@ Program proprietes
   use gener_monos
   use utils_char
   use utils_wrt
-#ifdef VAR_DEV
   use densite
   !  use density_matrix
-#endif
   !$ use OMP_LIB
   
 !!$ -------- Donnes locales -----------------------------------
@@ -96,11 +94,11 @@ Program proprietes
   CHARACTER(LEN=5)     :: zone
   INTEGER,DIMENSION(8) :: values
 
-#ifdef VAR_DEV
+!#ifdef VAR_DEV
   integer :: iorb1, iorb2, norb
   real(kind=kd_dble), allocatable :: rho(:, :)
   real(kind=kd_dble), allocatable :: WF(:)
-#endif
+!#endif
 
 !!$============================================================
 !!$ -------- Code ---------------------------------------------
@@ -290,13 +288,11 @@ Program proprietes
            write(f_output,*)
            n=len("One particule density matrices")
            call wrt_mess(f_output,n,"One particule density matrices")
-#ifdef VAR_DEV
            call  dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
            !           call  verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
            write(f_output,*)
            write(f_output,*)
            
-#endif
         end select
      end do