Merge branch 'dev/prop' into 'master'

Implementation of the density matrix

See merge request !5

CMakeLists.txt

 # Cmake Project file for RelaxSE
 
 cmake_minimum_required(VERSION 3.0)
-project (RelaxSE)
+project (RelaxSE LANGUAGES Fortran C )
 
 # these are paths that CMake will search for cmake
 # module files that end with .cmake
@@ -100,9 +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})
 
@@ -154,13 +163,30 @@ add_dependencies(RelaxSE_lib RelaxSE_type)
 add_dependencies(RelaxSE_lib RelaxSE_IO)
 add_dependencies(RelaxSE_lib RelaxSE_common)
 
-add_library(RelaxSE_prop
-  ${RELAXSE_SOURCES_prop})
-add_dependencies(RelaxSE_prop RelaxSE_type)
-add_dependencies(RelaxSE_prop RelaxSE_IO)
-add_dependencies(RelaxSE_prop RelaxSE_common)
-add_dependencies(RelaxSE_prop RelaxSE_lib)
+if(ENABLE_DEV)
+  add_library(RelaxSE_prop
+    ${RELAXSE_SOURCES_prop}
+    ${RELAXSE_dens}
+    ${RELAXSE_dev})
+else()
+  add_library(RelaxSE_prop
+    ${RELAXSE_SOURCES_prop}
+    ${RELAXSE_dens})
+endif()
 
+if (ENABLE_NOGEN)
+  add_dependencies(RelaxSE_prop RelaxSE_type)
+  add_dependencies(RelaxSE_prop RelaxSE_IO)
+  add_dependencies(RelaxSE_prop RelaxSE_common)
+  add_dependencies(RelaxSE_prop RelaxSE_lib)
+else()
+  add_dependencies(RelaxSE_prop RelaxSE_type)
+  add_dependencies(RelaxSE_prop RelaxSE_IO)
+  add_dependencies(RelaxSE_prop RelaxSE_common)
+  add_dependencies(RelaxSE_prop RelaxSE_fockgen)
+  add_dependencies(RelaxSE_prop RelaxSE_intgen)
+  add_dependencies(RelaxSE_prop RelaxSE_lib)
+endif()
 
 if(MPI_Fortran_FOUND)
   target_include_directories(RelaxSE_lib PRIVATE 
@@ -197,18 +223,30 @@ if(ENABLE_NOGEN)
   
   execute_process(COMMAND cp -r ${CMAKE_SOURCE_DIR}/src/generator/update_gencode.sh ${CMAKE_BINARY_DIR}/)
 
-  ### SASS program
+  ### RelaxSE program (nogen)
   add_executable(relaxse.x src/RelaxSE.F90)
   target_link_libraries(relaxse.x
-  RelaxSE_lib
-  RelaxSE_type
-  RelaxSE_IO
-  RelaxSE_common
-  ${LAPACK_LIBRARIES}
-  ${BLAS_LIBRARIES}
-  )
+    RelaxSE_lib
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
+
+  ### Code for properties calculations
+  add_executable(prop.x src/prop.F90)
+  target_link_libraries(prop.x
+    RelaxSE_lib
+    RelaxSE_prop
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
 else()
-  ### SASS program
+  ### RelaxSE program (gen)
   add_executable(relaxse.x src/RelaxSE.F90)
   target_link_libraries(relaxse.x
     RelaxSE_lib
@@ -220,19 +258,23 @@ else()
     ${LAPACK_LIBRARIES}
     ${BLAS_LIBRARIES}
     )
+
+  ### Code for properties calculations
+  add_executable(prop.x src/prop.F90)
+  target_link_libraries(prop.x
+    RelaxSE_lib
+    RelaxSE_prop
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    RelaxSE_fockgen
+    RelaxSE_intgen
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
 endif()
 
-### Code for properties calculations
-add_executable(prop.x src/prop.F90)
-target_link_libraries(prop.x
-  RelaxSE_lib
-  RelaxSE_prop
-  RelaxSE_type
-  RelaxSE_IO
-  RelaxSE_common
-  ${LAPACK_LIBRARIES}
-  ${BLAS_LIBRARIES}
-  )
+
 
 ### Unitests
 enable_testing()
@@ -249,4 +291,3 @@ execute_process(COMMAND cp ${CMAKE_SOURCE_DIR}/test/runtest_v1.py ${CMAKE_BINARY
 include(TestsRelaxSE)
 
 include(CTest)
-

cmake/RelaxSE_Sources.cmake

@@ -94,5 +94,4 @@ set(RELAXSE_gen_SOURCES
   )
 
 
-
 include(RelaxSE_prop)

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
+#
+)

cmake/RelaxSE_prop.cmake

 set(RELAXSE_SOURCES_prop
   src/proprietes.F90 
   src/lect_data_prop.F90
-  src/def_files_prop.F90
-  src/info_prop.F90
+  src/def_files_prop.F90	
+#  src/init_prop.F90
+  src/info_prop.F90	
   )
+
+
+

cmake/TestsRelaxSE.cmake

@@ -45,10 +45,10 @@ add_runtest(CuO_00800_LS)
 if(NOT ENABLE_NOGEN)
   add_runtest(CuO_02240)
   add_runtest(CuO_30405)
-  add_runtest(CuO_03450_nodet2)
-  add_runtest(CuO_03450_nodet3)
-  add_runtest(CuO_03450_nocontraction)
-  add_runtest(CuO_03450_allcontraction)
+  #add_runtest(CuO_03450_nodet2)
+  #add_runtest(CuO_03450_nodet3)
+  #add_runtest(CuO_03450_nocontraction)
+  #add_runtest(CuO_03450_allcontraction)
   add_runtest(CuO_03450)
   add_runtest(CuO_12423)
   add_runtest(CuO_CAS+S)
@@ -64,3 +64,34 @@ if(ENABLE_MPI)
   add_runtest(CuO_03450_smallbatch_MPIload)
   add_runtest(CuO_03450_smallbatch_noMPIload)
 endif()
+
+
+if (CMAKE_Fortran_COMPILER_ID MATCHES GNU)  #would need Intel binaries as input to test with Intel
+  add_test(
+    NAME prop_CuO_02204
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02204/runtest.stderr.logprop)
+  set_tests_properties(prop_CuO_02204 PROPERTIES
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02204)
+
+  add_test(
+    NAME prop_CuO_20204
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_20204/runtest.stderr.logprop)
+  set_tests_properties(prop_CuO_20204 PROPERTIES
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_20204)
+
+  add_test(
+    NAME prop_CuO_02240
+    COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02240/runtest.stderr.logprop)
+  set_tests_properties(prop_CuO_02240 PROPERTIES
+    RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02240)
+
+  add_test(
+    NAME prop_CuO_03450
+    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)
+endif()
+
+if(ENABLE_DEV)
+  
+endif()

configure

@@ -84,6 +84,10 @@ def parse_input():
             action='store_true',
             default=False,
             help='disable generated code [default: %(default)s]')
+    group.add_argument('--dev',
+            action='store_true',
+            default=False,
+            help='enable development code [default: %(default)s]')
     
     group = parser.add_argument_group('parallelization')
     group.add_argument('--mpi',
@@ -154,6 +158,7 @@ def gen_cmake_command(args):
     command += ' -DENABLE_MPI=%s'            % translate_cmake(args.mpi)
     command += ' -DENABLE_OMP=%s'            % translate_cmake(args.omp)
     command += ' -DENABLE_NOGEN=%s'          % translate_cmake(args.nogen)
+    command += ' -DENABLE_DEV=%s'          % translate_cmake(args.dev)
                
     if args.build_type:
         command += ' -DCMAKE_BUILD_TYPE=%s' % args.build_type

doc/inputprop.tex

@@ -40,13 +40,24 @@ calculations.
     printing of the \program{\sass} wave functions projection on
     the CAS.  \\
   \item[whichprop]: list of the \keyword{nprop} \keyword{keywords} of the
-    properties to be computed \\
+    properties to be computed 
+    \begin{itemize}
+    \item \keyword{dens}: one-particle density matrix calculation (OpenMP parallelization available)
+    \item \keyword{lcoef}: printing of wave-function determinants with a 
+      coefficient larger than a threshold (default 0.05).
+    \item \keyword{seuilcoef}: only if \keyword{lcoef} is present~; threshold
+      for printing of the wave-function determinants. \keyword{seuilcoef}
+      should not be counted in \keyword{nprop}.
+    \item \keyword{S-S2}: computation of $S^2$ and $S$ (long: no parallelization available yet)
+    \item \keyword{WF}: printing of the complete wave-function (to be used with care)
+    \end{itemize}
+    
+
     \devonly{Properties to be implemented in near future \\
       \keyword{pref1}: printing of the \program{\sass} wave functions projection
     on the Ref1 space \\
     \keyword{lcoef}:   printing of the  \program{\sass} wave functions
     coefficients larger than 0.05. \\
-    \keyword{dens}: one-particule density matrix calculation \\
     \keyword{dens2}: two-particules density matrix calculation.
   }
   \end{keywordlist}

doc/user_manual.tex

@@ -10,7 +10,7 @@
 \usepackage{amssymb}
 \usepackage{amsmath}
 \usepackage{verbatim}
-\usepackage{fullpage}
+%\usepackage{fullpage}
 \usepackage{graphicx}
 %\usepackage{geometry}
 \usepackage{algorithm}

src/RelaxSE.F90

@@ -233,7 +233,7 @@ Program RelaxSE
      flush(f_bdet)
      call deter_free(det)
   endif
-
+  
   !Initialisation of the bare h matrix
   ! contains ntot * ntot elements
   ! their indices run from ngel+1 to ngel+ntot  
@@ -259,7 +259,7 @@ Program RelaxSE
 #ifdef VAR_MPI
   call MPI_BARRIER(MPI_COMM_WORLD,ierr)
 #endif
-     
+  
   !Build the fock matrix
   !Add the 2e- part to the bare h_pq
   !f_pq = h_pq + sum[ 2(ij|oo) - (io|jo)]
@@ -283,7 +283,8 @@ Program RelaxSE
      flush(f_output)
   endif
   call get_e0(ener_info, hcoeur, o_info, int_info, prog_info)
-  
+
+
 !-----
 !----- Diag 0 
 !-----

src/files.F90

@@ -41,6 +41,7 @@ Module files
 !!$ f_det    : tous les determinants en clair
 !!$ f_bdet   : tous les determinants en binaire
 !!$ f_info   : variables globales x_info
+!!$ f_dens   : matrice densite
 
 !!$   Autres
 !!$ f_hcore  : Hcore (a voir si vraiment nécessaire)
@@ -52,7 +53,7 @@ Module files
 !!$ -----------------------------------------------------------
   integer, parameter :: f_input=1, f_output=7, f_ref0=8, f_det=9, f_bdet=39
   integer, parameter :: f_fock=10
-  integer, parameter :: f_info=24
+  integer, parameter :: f_info=24, f_dens=25
   integer, parameter :: f_gen=14, f_restart = 15, f_gen0 = 16
   integer, parameter :: f_tone=31, f_tint=32, f_mat=33, f_bmat=34, f_mat2=35