Merge pull request #14 from electronic-structure/ristretto_cleanup

Clean implementation of the API
electronic-structure · Dec 3, 2021 · 1f47141 · 1f47141
2 parents 19da29b + 1625ce2
commit 1f47141
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Showing 357 changed files with 26,995 additions and 8,284 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,5 +1,4 @@
 cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
-#enable_language(CXX)
 # CMake < 3.13 cannot install external targets:
 # https://gitlab.kitware.com/cmake/cmake/merge_requests/2152
 
@@ -208,16 +207,6 @@ if(NOT QE_ENABLE_SANITIZER STREQUAL "none" AND NOT CMAKE_Fortran_COMPILER_ID MAT
 endif()
 
 
-###########################################################
-# language standard requirements
-###########################################################
-# TODO need to require all compilers using the same one
-if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC")
-    set(CMAKE_C_STANDARD 11)
-    set(CMAKE_C_STANDARD_REQUIRED ON)
-    set(CMAKE_C_EXTENSIONS OFF)
-endif()
-
 ############################################################
 # C preprocessor
 # Note: reply on the compiler preprocessor whenever possible
@@ -239,6 +228,25 @@ else()
     message(FATAL_ERROR "C preprocessor ${QE_CPP_SAVED} not found. Pass a working one to CMake via QE_CPP!")
 endif()
 
+###########################################################
+# language standard requirements
+###########################################################
+# TODO need to require all compilers using the same one
+if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC")
+    set(CMAKE_C_STANDARD 11)
+    set(CMAKE_C_STANDARD_REQUIRED ON)
+    set(CMAKE_C_EXTENSIONS OFF)
+endif()
+
+###########################################################
+# check Fortran compiler -isystem option support
+###########################################################
+include(CheckFortranCompilerFlag)
+check_fortran_compiler_flag("-isystem ." Fortran_ISYSTEM_SUPPORTED)
+if(NOT Fortran_ISYSTEM_SUPPORTED AND NOT DEFINED CMAKE_NO_SYSTEM_FROM_IMPORTED)
+  set(CMAKE_NO_SYSTEM_FROM_IMPORTED ON)
+endif()
+
 ############################################################
 # Compiler vendor specific options
 ############################################################
@@ -292,21 +300,28 @@ qe_install_targets(qe_openmp_fortran qe_openmp_c)
 ###########################################################
 if(QE_ENABLE_OPENMP)
     find_package(OpenMP REQUIRED Fortran C)
-    target_link_libraries(qe_openmp_fortran
-        INTERFACE OpenMP::OpenMP_Fortran)
-    target_link_libraries(qe_openmp_c
-        INTERFACE OpenMP::OpenMP_C)
+    target_link_libraries(qe_openmp_fortran INTERFACE OpenMP::OpenMP_Fortran)
+    target_link_libraries(qe_openmp_c INTERFACE OpenMP::OpenMP_C)
 endif(QE_ENABLE_OPENMP)
 
 ###########################################################
 # OpenACC
 # The following targets will be defined:
 add_library(qe_openacc_fortran INTERFACE)
-qe_install_targets(qe_openacc_fortran)
+add_library(qe_openacc_c INTERFACE)
+qe_install_targets(qe_openacc_fortran qe_openacc_c)
 ###########################################################
 if(QE_ENABLE_OPENACC)
-    target_link_libraries(qe_openacc_fortran
-        INTERFACE OpenACC::OpenACC_Fortran)
+    if(CMAKE_VERSION VERSION_LESS 3.16.0)
+        message(FATAL_ERROR "CMake versions >= 3.16 required for QE_ENABLE_OPENACC=ON!")
+    endif()
+    find_package(OpenACC REQUIRED Fortran C)
+    target_link_libraries(qe_openacc_fortran INTERFACE OpenACC::OpenACC_Fortran)
+    target_link_libraries(qe_openacc_c INTERFACE OpenACC::OpenACC_C)
+    if(GPU_TARGET_COMPILE_OPTIONS)
+        target_compile_options(qe_openacc_fortran INTERFACE "${GPU_TARGET_COMPILE_OPTIONS}")
+        target_compile_options(qe_openacc_c INTERFACE "${GPU_TARGET_COMPILE_OPTIONS}")
+    endif()
 endif(QE_ENABLE_OPENACC)
 
 ###########################################################
@@ -334,6 +349,7 @@ find_package(Git 2.13 REQUIRED)
 if(EXISTS ${qe_SOURCE_DIR}/.git)
   message(STATUS "Source files are cloned from a git repository.")
   set(IS_GIT_PROJECT 1)
+  include(GitInfo)
 else()
   message(STATUS "Source files are not cloned from a git repository.")
 endif()

diff --git a/COUPLE/src/libcpv.f90 b/COUPLE/src/libcpv.f90
@@ -97,8 +97,7 @@ SUBROUTINE f2libcpv(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile)
   !
   CALL mp_startup ( my_world_comm=lib_comm )
   ndiag_ = ndg 
-  CALL laxlib_start ( ndiag_, world_comm, intra_bgrp_comm, &
-                       do_distr_diag_inside_bgrp_ = diag_in_band_group_) 
+  CALL laxlib_start ( ndiag_, intra_bgrp_comm, do_distr_diag_inside_bgrp_ = diag_in_band_group_)
   CALL set_mpi_comm_4_solvers( intra_pool_comm, intra_bgrp_comm, inter_bgrp_comm) 
   CALL environment_start ( 'CP' )
   !
@@ -127,7 +126,7 @@ SUBROUTINE f2libcpv(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile)
   CALL cpr_loop( 1 )
   !
   CALL laxlib_end()
-  CALL stop_run()
+  !CALL stop_run()
   retval = 0
   !
 END SUBROUTINE f2libcpv
diff --git a/COUPLE/src/libpwscf.f90 b/COUPLE/src/libpwscf.f90
@@ -90,7 +90,7 @@ SUBROUTINE f2libpwscf(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile)
       nband=nbn, ndiag=ndg )
   CALL mp_startup ( my_world_comm=lib_comm , start_images = .true. )
   ndiag_ = ndg 
-  CALL laxlib_start( ndiag_ , lib_comm, intra_pool_comm, do_distr_diag_inside_bgrp_ = .false.) 
+  CALL laxlib_start( ndiag_, intra_pool_comm, do_distr_diag_inside_bgrp_ = .false.)
   CALL set_mpi_comm_4_solvers ( intra_pool_comm, intra_bgrp_comm, inter_bgrp_comm)  
   CALL environment_start ( 'PWSCF' )
   !

diff --git a/CPV/CMakeLists.txt b/CPV/CMakeLists.txt
@@ -4,7 +4,6 @@ set(src_cpv
     src/cell_nose.f90
     src/cg.f90
     src/cg_sub.f90
-    src/cglib.f90
     src/chargedensity.f90
     src/cp_autopilot.f90
     src/cp_emass.f90
@@ -117,7 +116,9 @@ target_link_libraries(qe_cpv
         qe_mpi_fortran
         qe_xclib
         qe_device_lapack
-        qe_devxlib)
+        qe_devxlib
+     PUBLIC 
+        qe_openacc_fortran)
 
 ###########################################################
 # cp.x

diff --git a/CPV/Doc/INPUT_CP.def b/CPV/Doc/INPUT_CP.def
@@ -1026,6 +1026,14 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
             }
         }
 
+        var pre_state -type LOGICAL {
+            default { .FALSE. }
+            info {
+               if .TRUE. perform the precondition of the CG gradient
+               using the kinetic energy of the state.
+            }
+        }
+
 
        var n_inner -type INTEGER {
             default { 2 }