From 75aee351f69f9f26f12aea47d56df00d23ac0967 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Wed, 30 Jan 2019 20:08:08 +0100
Subject: [PATCH 01/13] add m4 file for libvdwxc

---
 m4/libvdwxc.m4 | 63 ++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 63 insertions(+)
 create mode 100644 m4/libvdwxc.m4

diff --git a/m4/libvdwxc.m4 b/m4/libvdwxc.m4
new file mode 100644
index 0000000000..6e7de7b9b7
--- /dev/null
+++ b/m4/libvdwxc.m4
@@ -0,0 +1,63 @@
+AC_DEFUN([ACX_LIBVDWXC],
+[
+
+  acx_libvdwxc_ok=no
+
+  dnl BACKUP LIBS AND FCFLAGS
+  acx_libvdwxc_save_LIBS="$LIBS"
+  acx_libvdwxc_save_FCFLAGS="$FCFLAGS"
+
+  dnl Check if the library was given in the command line
+  AC_ARG_WITH(libvdwxc-prefix, [AS_HELP_STRING([--with-libvdwxc-prefix=DIR], [Directory where libvdwxc is installed.])])
+
+  if test x"$FCFLAGS_LIBVDWXC" = x; then
+    case $with_libvdwxc_prefix in
+      "") FCFLAGS_LIBVDWXC="-I/usr/include" ;;
+      *)  FCFLAGS_LIBVDWXC="-I$with_libvdwxc_prefix/include" ;;
+    esac
+  fi
+
+
+  AC_MSG_CHECKING([for libvdwxc])
+
+  libvdwxc_program="AC_LANG_PROGRAM([],[
+    implicit none
+
+    include 'vdwxcfort.f90'
+
+    integer, pointer :: vdw
+    call vdwxc_new(1, vdw)
+    call vdwxc_print(vdw)
+    call vdwxc_finalize(vdw)
+
+  ])"
+
+  FCFLAGS="$FCFLAGS_LIBVDWXC $acx_libvdwxc_save_FCFLAGS"
+
+  if test ! -z "$with_libvdwxc_prefix"; then
+    LIBS_LIBVDWXC="-L$with_libvdwxc_prefix/lib"
+  else
+    LIBS_LIBVDWXC=""
+  fi
+
+  dnl We do not append -lvdwxc at the end, as we might need to prefix other libraries
+
+  LIBS="$LIBS_LIBVDWXC -lvdwxcfort $acx_libvdwxc_save_LIBS"
+  AC_LINK_IFELSE($libvdwxc_program, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
+
+  AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC -lvdwxcfort)])
+
+  if test x"$acx_libvdwxc_ok" = xyes; then
+    AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if LIBVDWXC is available])
+  else
+    AC_MSG_WARN([Could not find libvdwxc library.
+                 *** Will compile without libvdwxc support])
+  fi
+
+  LIBS_LIBVDWXC="$LIBS_LIBVDWXC -lvdwxcfort"
+
+  AC_SUBST(LIBS_LIBVDWXC)
+
+  FCFLAGS="$acx_libvdwxc_save_FCFLAGS"
+  LIBS="$acx_libvdwxc_save_LIBS"
+])
-- 
GitLab


From b45a5f1e353c14062cb15342d96dea24b22db997 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Wed, 30 Jan 2019 20:08:26 +0100
Subject: [PATCH 02/13] include libvdwxc in configure

---
 configure.ac | 1 +
 1 file changed, 1 insertion(+)

diff --git a/configure.ac b/configure.ac
index da52c58a9d..4221d9202c 100644
--- a/configure.ac
+++ b/configure.ac
@@ -268,6 +268,7 @@ dnl ===================================================================
 dnl now we search for libraries
 
 ACX_LIBXC
+ACX_LIBVDWXC
 
 dnl check for BLAS
 ACX_BLAS([], AC_MSG_ERROR([could not find required BLAS library]))
-- 
GitLab


From 84b35f16929b55c015cd2c91e64a0723b07e529b Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Wed, 30 Jan 2019 20:32:20 +0100
Subject: [PATCH 03/13] not sure when and if we need to link libvdwxc last
 (like the fftw3 m4 file).  We omit this for now.  Also, be sure to set
 FCFLAGS

---
 m4/libvdwxc.m4 | 11 ++++-------
 1 file changed, 4 insertions(+), 7 deletions(-)

diff --git a/m4/libvdwxc.m4 b/m4/libvdwxc.m4
index 6e7de7b9b7..bfcdd49a84 100644
--- a/m4/libvdwxc.m4
+++ b/m4/libvdwxc.m4
@@ -35,14 +35,12 @@ AC_DEFUN([ACX_LIBVDWXC],
   FCFLAGS="$FCFLAGS_LIBVDWXC $acx_libvdwxc_save_FCFLAGS"
 
   if test ! -z "$with_libvdwxc_prefix"; then
-    LIBS_LIBVDWXC="-L$with_libvdwxc_prefix/lib"
+    LIBS_LIBVDWXC="-L$with_libvdwxc_prefix/lib -lvdwxcfort"
   else
-    LIBS_LIBVDWXC=""
+    LIBS_LIBVDWXC="-lvdwxcfort"
   fi
 
-  dnl We do not append -lvdwxc at the end, as we might need to prefix other libraries
-
-  LIBS="$LIBS_LIBVDWXC -lvdwxcfort $acx_libvdwxc_save_LIBS"
+  LIBS="$LIBS_LIBVDWXC $acx_libvdwxc_save_LIBS"
   AC_LINK_IFELSE($libvdwxc_program, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
 
   AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC -lvdwxcfort)])
@@ -54,8 +52,7 @@ AC_DEFUN([ACX_LIBVDWXC],
                  *** Will compile without libvdwxc support])
   fi
 
-  LIBS_LIBVDWXC="$LIBS_LIBVDWXC -lvdwxcfort"
-
+  AC_SUBST(FCFLAGS_LIBVDWXC)
   AC_SUBST(LIBS_LIBVDWXC)
 
   FCFLAGS="$acx_libvdwxc_save_FCFLAGS"
-- 
GitLab


From 5b802a4a8812280b02de4717b0c369f1168db675 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Wed, 30 Jan 2019 20:56:58 +0100
Subject: [PATCH 04/13] accidentally printed -lvdwxcfort twice

---
 m4/libvdwxc.m4 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/m4/libvdwxc.m4 b/m4/libvdwxc.m4
index bfcdd49a84..6648e7f56c 100644
--- a/m4/libvdwxc.m4
+++ b/m4/libvdwxc.m4
@@ -43,7 +43,7 @@ AC_DEFUN([ACX_LIBVDWXC],
   LIBS="$LIBS_LIBVDWXC $acx_libvdwxc_save_LIBS"
   AC_LINK_IFELSE($libvdwxc_program, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
 
-  AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC -lvdwxcfort)])
+  AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC)])
 
   if test x"$acx_libvdwxc_ok" = xyes; then
     AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if LIBVDWXC is available])
-- 
GitLab


From 42345627ee1d681714b7efc7f745a11c99d48823 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Thu, 31 Jan 2019 15:15:18 +0100
Subject: [PATCH 05/13] include libvdwxc in common-rules.make

---
 src/common-rules.make | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/common-rules.make b/src/common-rules.make
index d9ee34199e..a6bd571ed4 100644
--- a/src/common-rules.make
+++ b/src/common-rules.make
@@ -50,7 +50,7 @@ scalapack_LIBS = @LIBS_ELPA@ @LIBS_SCALAPACK@ @LIBS_BLACS@
 core_LIBS = \
 	@LIBS_FFTW@  @LIBS_LAPACK@ @LIBS_BLAS@                     \
 	$(top_builddir)/liboct_parser/liboct_parser.a \
-	@GSL_LIBS@ @LIBS_LIBXC@ @FCEXTRALIBS@
+	@GSL_LIBS@ @LIBS_LIBXC@ @LIBS_LIBVDWXC@ @FCEXTRALIBS@
 
 external_LIBS = \
 	$(top_builddir)/external_libs/qshep/libqshep.a                  \
@@ -60,7 +60,7 @@ external_LIBS = \
 	$(top_builddir)/external_libs/yaml-0.1.4/src/libyaml.a
 # we should not have libyaml here if we used an external one...
 
-FCFLAGS_MODS += @FCFLAGS_LIBXC@ @FCFLAGS_PSPIO@ @FCFLAGS_ISF@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ @FCFLAGS_BERKELEYGW@ @FCFLAGS_NLOPT@ @FCFLAGS_LIBFM@ @FCFLAGS_ELPA@ @FCFLAGS_POKE@ @FCFLAGS_LIKWID@
+FCFLAGS_MODS += @FCFLAGS_LIBXC@ @FCFLAGS_LIBVDWXC@ @FCFLAGS_PSPIO@ @FCFLAGS_ISF@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ @FCFLAGS_BERKELEYGW@ @FCFLAGS_NLOPT@ @FCFLAGS_LIBFM@ @FCFLAGS_ELPA@ @FCFLAGS_POKE@ @FCFLAGS_LIKWID@
 
 if COMPILE_OPENCL
   external_LIBS += $(top_builddir)/external_libs/fortrancl/libfortrancl.a @LIBS_CLBLAS@ @LIBS_CLFFT@ @CL_LIBS@
-- 
GitLab


From 22ccba4457214b6c4563922b645fdb569882d643 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Mon, 25 Feb 2019 20:44:06 +0100
Subject: [PATCH 06/13] do not set LIBS/FCFLAGS for libvdwxc when things were
 not found.  Include LIBS_LIBVDWXC in common-rules under outside rather than
 core libs

---
 m4/libvdwxc.m4        | 2 ++
 src/common-rules.make | 6 +++---
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/m4/libvdwxc.m4 b/m4/libvdwxc.m4
index 6648e7f56c..185a774f82 100644
--- a/m4/libvdwxc.m4
+++ b/m4/libvdwxc.m4
@@ -48,6 +48,8 @@ AC_DEFUN([ACX_LIBVDWXC],
   if test x"$acx_libvdwxc_ok" = xyes; then
     AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if LIBVDWXC is available])
   else
+    LIBS_LIBVDWXC=""
+    FCFLAGS_LIBVDWXC=""
     AC_MSG_WARN([Could not find libvdwxc library.
                  *** Will compile without libvdwxc support])
   fi
diff --git a/src/common-rules.make b/src/common-rules.make
index a6bd571ed4..e53386c936 100644
--- a/src/common-rules.make
+++ b/src/common-rules.make
@@ -50,7 +50,7 @@ scalapack_LIBS = @LIBS_ELPA@ @LIBS_SCALAPACK@ @LIBS_BLACS@
 core_LIBS = \
 	@LIBS_FFTW@  @LIBS_LAPACK@ @LIBS_BLAS@                     \
 	$(top_builddir)/liboct_parser/liboct_parser.a \
-	@GSL_LIBS@ @LIBS_LIBXC@ @LIBS_LIBVDWXC@ @FCEXTRALIBS@
+	@GSL_LIBS@ @LIBS_LIBXC@ @FCEXTRALIBS@
 
 external_LIBS = \
 	$(top_builddir)/external_libs/qshep/libqshep.a                  \
@@ -60,7 +60,7 @@ external_LIBS = \
 	$(top_builddir)/external_libs/yaml-0.1.4/src/libyaml.a
 # we should not have libyaml here if we used an external one...
 
-FCFLAGS_MODS += @FCFLAGS_LIBXC@ @FCFLAGS_LIBVDWXC@ @FCFLAGS_PSPIO@ @FCFLAGS_ISF@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ @FCFLAGS_BERKELEYGW@ @FCFLAGS_NLOPT@ @FCFLAGS_LIBFM@ @FCFLAGS_ELPA@ @FCFLAGS_POKE@ @FCFLAGS_LIKWID@
+FCFLAGS_MODS += @FCFLAGS_LIBXC@ @FCFLAGS_PSPIO@ @FCFLAGS_ISF@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ @FCFLAGS_LIBVDWXC@ @FCFLAGS_BERKELEYGW@ @FCFLAGS_NLOPT@ @FCFLAGS_LIBFM@ @FCFLAGS_ELPA@ @FCFLAGS_POKE@ @FCFLAGS_LIKWID@
 
 if COMPILE_OPENCL
   external_LIBS += $(top_builddir)/external_libs/fortrancl/libfortrancl.a @LIBS_CLBLAS@ @LIBS_CLFFT@ @CL_LIBS@
@@ -77,7 +77,7 @@ endif
 # e.g. ETSF_IO depends on netCDF, ISF depends on LAPACK
 outside_LIBS = @LIBS_PSPIO@ @LIBS_POKE@ @LIBS_ISF@ @LIBS_NFFT@ @LIBS_PNFFT@ @LIBS_PFFT@ \
   @LIBS_SPARSKIT@ @LIBS_ETSF_IO@ @LIBS_NETCDF@ @LIBS_LIBFM@ \
-  @LIBS_BERKELEYGW@ @LIBS_NLOPT@ @GD_LIBS@ \
+  @LIBS_LIBVDWXC@ @LIBS_BERKELEYGW@ @LIBS_NLOPT@ @GD_LIBS@ \
   @LIBS_PARMETIS@ @LIBS_METIS@ @LIBS_LIKWID@ @LIBS_CUDA@ @LIBS_MPI@
 
 other_LIBS = $(external_LIBS) $(scalapack_LIBS) $(outside_LIBS) $(core_LIBS) @CXXLIBS@
-- 
GitLab


From c3d71fc6e1f9cba4a27ff4e5d3e61cdf78f12224 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 26 Feb 2019 19:40:29 +0100
Subject: [PATCH 07/13] check for both serial and MPI-enabled libvdwxc when
 installing.

---
 m4/libvdwxc.m4 | 35 ++++++++++++++++++++++++++++++-----
 1 file changed, 30 insertions(+), 5 deletions(-)

diff --git a/m4/libvdwxc.m4 b/m4/libvdwxc.m4
index 185a774f82..38959aded8 100644
--- a/m4/libvdwxc.m4
+++ b/m4/libvdwxc.m4
@@ -2,6 +2,7 @@ AC_DEFUN([ACX_LIBVDWXC],
 [
 
   acx_libvdwxc_ok=no
+  acx_libvdwxc_mpi_ok=no
 
   dnl BACKUP LIBS AND FCFLAGS
   acx_libvdwxc_save_LIBS="$LIBS"
@@ -17,19 +18,35 @@ AC_DEFUN([ACX_LIBVDWXC],
     esac
   fi
 
-
   AC_MSG_CHECKING([for libvdwxc])
 
-  libvdwxc_program="AC_LANG_PROGRAM([],[
+  libvdwxc_program_serial="AC_LANG_PROGRAM([],[
     implicit none
 
     include 'vdwxcfort.f90'
 
     integer, pointer :: vdw
+
     call vdwxc_new(1, vdw)
     call vdwxc_print(vdw)
+    call vdwxc_init_serial(vdw)
     call vdwxc_finalize(vdw)
+  ])"
 
+  libvdwxc_program_mpi="AC_LANG_PROGRAM([],[
+    implicit none
+
+    include 'vdwxcfort.f90'
+
+    integer, pointer :: vdw
+    integer          :: has_mpi
+
+    call vdwxc_new(1, vdw)
+    ! We are supposed to pass a communicator like MPI_COMM_WORLD below,
+    ! but I do not know how to get that here.  We pass 42 instead.
+    ! The build system is happy as long as it compiles.
+    call vdwxc_init_mpi(vdw, 42)
+    call vdwxc_finalize(vdw)
   ])"
 
   FCFLAGS="$FCFLAGS_LIBVDWXC $acx_libvdwxc_save_FCFLAGS"
@@ -41,15 +58,23 @@ AC_DEFUN([ACX_LIBVDWXC],
   fi
 
   LIBS="$LIBS_LIBVDWXC $acx_libvdwxc_save_LIBS"
-  AC_LINK_IFELSE($libvdwxc_program, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
+  AC_LINK_IFELSE($libvdwxc_program_serial, [acx_libvdwxc_ok=yes], [acx_libvdwxc_ok=no])
+  AC_LINK_IFELSE($libvdwxc_program_mpi, [acx_libvdwxc_mpi_ok=yes], [acx_libvdwxc_mpi_ok=no])
 
-  AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC)])
 
   if test x"$acx_libvdwxc_ok" = xyes; then
-    AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if LIBVDWXC is available])
+    AC_DEFINE(HAVE_LIBVDWXC, 1, [Define if libvdwxc is available])
+    AC_MSG_RESULT([$acx_libvdwxc_ok ($FCFLAGS_LIBVDWXC $LIBS_LIBVDWXC)])
+    if test x"$acx_libvdwxc_mpi_ok" = xyes; then
+      AC_DEFINE(HAVE_LIBVDWXC_MPI, 1, [Define if libvdwxc has MPI support])
+      AC_MSG_RESULT([$acx_libvdwxc_mpi_ok])
+    else
+      AC_MSG_WARN([libvdwxc not compiled with MPI, cannot be used with domain decomposition])
+    fi
   else
     LIBS_LIBVDWXC=""
     FCFLAGS_LIBVDWXC=""
+    AC_MSG_RESULT([$acx_libvdwxc_ok])
     AC_MSG_WARN([Could not find libvdwxc library.
                  *** Will compile without libvdwxc support])
   fi
-- 
GitLab


From eb48606f81a2e8c32e40fc42bc5a724f53a2a2c9 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 26 Feb 2019 19:40:40 +0100
Subject: [PATCH 08/13] libvdwxc will ship include-file with fortran interface;
 include using preprocessor instead of defining it all.  Check whether
 libvdwxc has MPI support and write error message if used with domain
 decomposition without MPI

---
 src/hamiltonian/libvdwxc.F90 | 73 ++++--------------------------------
 1 file changed, 8 insertions(+), 65 deletions(-)

diff --git a/src/hamiltonian/libvdwxc.F90 b/src/hamiltonian/libvdwxc.F90
index 05d59ef037..5703d9419b 100644
--- a/src/hamiltonian/libvdwxc.F90
+++ b/src/hamiltonian/libvdwxc.F90
@@ -5,6 +5,7 @@
 !  * Functions that start with libvdwxc_ are public, to be called from other parts of Octopus.
 !  * Interfaces that start with vdwxc_ are actual functions of libvdwxc.
 
+
 module libvdwxc_oct_m
   use cube_oct_m
   use cube_function_oct_m
@@ -53,69 +54,7 @@ module libvdwxc_oct_m
   end type libvdwxc_t
 
 #ifdef HAVE_LIBVDWXC
-  ! These interfaces correspond to functions in libvdwxc
-  interface
-    subroutine vdwxc_new(functional, vdw)
-      integer,          intent(in)  :: functional
-      integer, pointer, intent(out) :: vdw
-    end subroutine vdwxc_new
-  end interface
-
-  interface
-    subroutine vdwxc_print(vdw)
-      integer, pointer, intent(in) :: vdw
-    end subroutine vdwxc_print
-  end interface
-
-  interface
-    subroutine vdwxc_calculate(vdw, rho, sigma, dedn, dedsigma, energy)
-      integer, pointer, intent(inout) :: vdw
-      real(8),          intent(in)    :: rho(:,:,:)
-      real(8),          intent(in)    :: sigma(:,:,:)
-      real(8),          intent(inout) :: dedn(:,:,:)
-      real(8),          intent(inout) :: dedsigma(:,:,:)
-      real(8),          intent(inout) :: energy
-    end subroutine vdwxc_calculate
-  end interface
-
-  interface
-    subroutine vdwxc_set_unit_cell(vdw, nx, ny, nz, C00, C01, C02, &
-      C10, C11, C12, C20, C21, C22)
-      integer, pointer, intent(inout) :: vdw
-      integer,          intent(in)    :: nx, ny, nz
-      real(8),          intent(in)    :: C00, C01, C02, C10, C11, C12, C20, C21, C22
-    end subroutine vdwxc_set_unit_cell
-  end interface
-
-  interface
-    subroutine vdwxc_init_serial(vdw)
-      integer, pointer, intent(inout) :: vdw
-    end subroutine vdwxc_init_serial
-  end interface
-
-#ifdef HAVE_MPI
-  interface
-    subroutine vdwxc_init_mpi(vdw, comm)
-      integer, pointer, intent(inout) :: vdw
-      integer,          intent(in)    :: comm
-    end subroutine vdwxc_init_mpi
-  end interface
-
-  interface
-    subroutine vdwxc_init_pfft(vdw, comm, ncpu1, ncpu2)
-      integer, pointer, intent(inout) :: vdw
-      integer,          intent(in)    :: comm
-      integer,          intent(in)    :: ncpu1
-      integer,          intent(in)    :: ncpu2
-    end subroutine vdwxc_init_pfft
-  end interface
-#endif
-
-  interface
-    subroutine vdwxc_finalize(vdw)
-      integer, pointer, intent(inout) :: vdw
-    end subroutine vdwxc_finalize
-  end interface
+  include "vdwxcfort.f90"
 #endif
 
 contains
@@ -254,8 +193,12 @@ contains
     if(libvdwxc_mode == LIBVDWXC_MODE_SERIAL) then
       call vdwxc_init_serial(this%libvdwxc_ptr)
     else
-#ifdef HAVE_MPI
+#ifdef HAVE_LIBVDWXC_MPI
       call vdwxc_init_mpi(this%libvdwxc_ptr, mesh%mpi_grp%comm)
+#else
+      message(1) = "libvdwxc was not compiled with MPI"
+      message(2) = "Recompile libvdwxc with MPI for vdW with domain decomposition"
+      call messages_fatal(2)
 #endif
     end if
     call vdwxc_print(this%libvdwxc_ptr)
@@ -279,7 +222,7 @@ contains
 #ifdef HAVE_MPI
     integer :: ierr
 #endif
-    
+
     PUSH_SUB(libvdwxc_calculate)
 
     ASSERT(size(rho, 2) == 1)
-- 
GitLab


From 11904cecd3d35a343bcf96a5db7ec6aaa638f3e0 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Fri, 1 Mar 2019 02:32:12 +0100
Subject: [PATCH 09/13] add libvdwxc to get_optional_libraries

---
 src/basic/utils.F90 | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/basic/utils.F90 b/src/basic/utils.F90
index 0e90117f49..0cdec6c7d5 100644
--- a/src/basic/utils.F90
+++ b/src/basic/utils.F90
@@ -312,6 +312,9 @@ contains
 #ifdef HAVE_LIBISF
     get_optional_libraries = trim(get_optional_libraries)//' libisf'
 #endif
+#ifdef HAVE_LIBVDWXC
+    get_optional_libraries = trim(get_optional_libraries)//' libvdwxc'
+#endif
 #ifdef HAVE_METIS
     get_optional_libraries = trim(get_optional_libraries)//' metis'
 #endif
-- 
GitLab


From 58c9bb1931a3fa188d6ef129dc22c88b0455250b Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Fri, 1 Mar 2019 15:49:32 +0100
Subject: [PATCH 10/13] add test of libvdwxc with h2o

---
 testsuite/functionals/13-vdw_df_cx_h2o.inp  |  8 ++++++++
 testsuite/functionals/13-vdw_df_cx_h2o.test | 11 +++++++++++
 testsuite/functionals/Makefile.am           |  4 +++-
 3 files changed, 22 insertions(+), 1 deletion(-)
 create mode 100644 testsuite/functionals/13-vdw_df_cx_h2o.inp
 create mode 100644 testsuite/functionals/13-vdw_df_cx_h2o.test

diff --git a/testsuite/functionals/13-vdw_df_cx_h2o.inp b/testsuite/functionals/13-vdw_df_cx_h2o.inp
new file mode 100644
index 0000000000..6bead9a5b7
--- /dev/null
+++ b/testsuite/functionals/13-vdw_df_cx_h2o.inp
@@ -0,0 +1,8 @@
+XCFunctional = vdw_c_vdwdfcx + gga_x_lv_rpw86
+ExperimentalFeatures = yes
+
+%Coordinates
+ 'O' | 0.0 |    0.0            |  0.119 * angstrom
+ 'H' | 0.0 |  0.763 * angstrom | -0.477 * angstrom
+ 'H' | 0.0 | -0.763 * angstrom | -0.477 * angstrom
+%
diff --git a/testsuite/functionals/13-vdw_df_cx_h2o.test b/testsuite/functionals/13-vdw_df_cx_h2o.test
new file mode 100644
index 0000000000..1544131b9f
--- /dev/null
+++ b/testsuite/functionals/13-vdw_df_cx_h2o.test
@@ -0,0 +1,11 @@
+Test       : vdW-DF-cx with libvdwxc - H2O
+Program    : octopus
+Options    : libvdwxc
+TestGroups : short-run, functionals, libvdwxc
+Enabled    : Yes
+
+Input      : 13-vdw_df_cx_h2o.inp
+
+match ; Total energy ; GREPFIELD(static/info, 'Total       =', 3) ; -17.11611752
+match ; Exchange energy    ; GREPFIELD(static/info, 'Exchange    =', 3) ; -3.80140067
+match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.38368351
diff --git a/testsuite/functionals/Makefile.am b/testsuite/functionals/Makefile.am
index 0f55d13a0b..3b822bd7ac 100644
--- a/testsuite/functionals/Makefile.am
+++ b/testsuite/functionals/Makefile.am
@@ -134,7 +134,9 @@ dist_share_DATA =                                  \
 	11-vdw_d3.01-gs.inp                        \
         12-vdw_solid_c6.test                       \
         12-vdw_solid_c6.01-gs_diamond.inp          \
-        12-vdw_solid_c6.02-gs_graphene.inp
+        12-vdw_solid_c6.02-gs_graphene.inp         \
+    13-vdw_df_cx_h2o.inp                       \
+    13-vdw_df_cx_h2o.test
 
 
 CLEANFILES = *~ *.bak
-- 
GitLab


From afa1eee28eb6bddd80ad7a810db5e60e5bcee966 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 12 Mar 2019 15:14:32 +0100
Subject: [PATCH 11/13] support for non-orthogonal cells

---
 src/hamiltonian/libvdwxc.F90 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/hamiltonian/libvdwxc.F90 b/src/hamiltonian/libvdwxc.F90
index 5703d9419b..4884df9b85 100644
--- a/src/hamiltonian/libvdwxc.F90
+++ b/src/hamiltonian/libvdwxc.F90
@@ -186,9 +186,9 @@ contains
 #ifdef HAVE_LIBVDWXC
     call vdwxc_set_unit_cell(this%libvdwxc_ptr, &
       this%cube%rs_n_global(3), this%cube%rs_n_global(2), this%cube%rs_n_global(1), &
-      mesh%spacing(3) * this%cube%rs_n_global(3), 0.0_8, 0.0_8, &
-      0.0_8, mesh%spacing(2) * this%cube%rs_n_global(2), 0.0_8, &
-      0.0_8, 0.0_8, mesh%spacing(1) * this%cube%rs_n_global(1))
+      mesh%sb%rlattice(3, 3), mesh%sb%rlattice(2, 3), mesh%sb%rlattice(1, 3), &
+      mesh%sb%rlattice(3, 2), mesh%sb%rlattice(2, 2), mesh%sb%rlattice(1, 2), &
+      mesh%sb%rlattice(3, 1), mesh%sb%rlattice(2, 1), mesh%sb%rlattice(1, 1))
 
     if(libvdwxc_mode == LIBVDWXC_MODE_SERIAL) then
       call vdwxc_init_serial(this%libvdwxc_ptr)
-- 
GitLab


From 4e1cbc9a05064dd0e417e822a39870962c3f06d5 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 12 Mar 2019 18:18:13 +0100
Subject: [PATCH 12/13] sb%rlattice does not necessarily give us the right box
 unless boxshape is PARALLELEPIPED.  Revert to using mesh%spacing when we are
 not a parallel epiped

---
 src/hamiltonian/libvdwxc.F90 | 21 +++++++++++++++------
 1 file changed, 15 insertions(+), 6 deletions(-)

diff --git a/src/hamiltonian/libvdwxc.F90 b/src/hamiltonian/libvdwxc.F90
index 4884df9b85..c55f077957 100644
--- a/src/hamiltonian/libvdwxc.F90
+++ b/src/hamiltonian/libvdwxc.F90
@@ -21,6 +21,7 @@ module libvdwxc_oct_m
   use parser_oct_m
   use pfft_oct_m
   use profiling_oct_m
+  use simul_box_oct_m
   use unit_system_oct_m
 
   implicit none
@@ -111,7 +112,7 @@ contains
     else if(this%functional == 2) then
       write(message(2), '(4x,a)') 'vdW-DF2 from libvdwxc'
     else if(this%functional == 3) then
-      write(message(2), '(4x,a)') 'vdW-DF-CX from libvdwxc'
+      write(message(2), '(4x,a)') 'vdW-DF-cx from libvdwxc'
     else
       write(message(2), '(4x,a)') 'unknown libvdwxc functional'
     end if
@@ -184,11 +185,19 @@ contains
     ! Therefore we cannot use the PFFT stuff without a frightful mess.
 
 #ifdef HAVE_LIBVDWXC
-    call vdwxc_set_unit_cell(this%libvdwxc_ptr, &
-      this%cube%rs_n_global(3), this%cube%rs_n_global(2), this%cube%rs_n_global(1), &
-      mesh%sb%rlattice(3, 3), mesh%sb%rlattice(2, 3), mesh%sb%rlattice(1, 3), &
-      mesh%sb%rlattice(3, 2), mesh%sb%rlattice(2, 2), mesh%sb%rlattice(1, 2), &
-      mesh%sb%rlattice(3, 1), mesh%sb%rlattice(2, 1), mesh%sb%rlattice(1, 1))
+    if(mesh%sb%box_shape == PARALLELEPIPED) then
+      call vdwxc_set_unit_cell(this%libvdwxc_ptr, &
+        this%cube%rs_n_global(3), this%cube%rs_n_global(2), this%cube%rs_n_global(1), &
+        mesh%sb%rlattice(3, 3), mesh%sb%rlattice(2, 3), mesh%sb%rlattice(1, 3), &
+        mesh%sb%rlattice(3, 2), mesh%sb%rlattice(2, 2), mesh%sb%rlattice(1, 2), &
+        mesh%sb%rlattice(3, 1), mesh%sb%rlattice(2, 1), mesh%sb%rlattice(1, 1))
+    else
+      call vdwxc_set_unit_cell(this%libvdwxc_ptr, &
+        this%cube%rs_n_global(3), this%cube%rs_n_global(2), this%cube%rs_n_global(1), &
+        mesh%spacing(3) * this%cube%rs_n_global(3), 0.0_8, 0.0_8, &
+        0.0_8, mesh%spacing(2) * this%cube%rs_n_global(2), 0.0_8, &
+        0.0_8, 0.0_8, mesh%spacing(1) * this%cube%rs_n_global(1))
+    end if
 
     if(libvdwxc_mode == LIBVDWXC_MODE_SERIAL) then
       call vdwxc_init_serial(this%libvdwxc_ptr)
-- 
GitLab


From 7566ddfcd9a099ac2b26d1906ba2956579e0a0df Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 12 Mar 2019 18:19:11 +0100
Subject: [PATCH 13/13] add test of libvdwxc in periodic system

---
 testsuite/functionals/14-vdw_df_cx_be_hcp.inp | 22 +++++++++++++++++++
 .../functionals/14-vdw_df_cx_be_hcp.test      | 11 ++++++++++
 testsuite/functionals/Makefile.am             |  5 +++--
 3 files changed, 36 insertions(+), 2 deletions(-)
 create mode 100644 testsuite/functionals/14-vdw_df_cx_be_hcp.inp
 create mode 100644 testsuite/functionals/14-vdw_df_cx_be_hcp.test

diff --git a/testsuite/functionals/14-vdw_df_cx_be_hcp.inp b/testsuite/functionals/14-vdw_df_cx_be_hcp.inp
new file mode 100644
index 0000000000..beab871319
--- /dev/null
+++ b/testsuite/functionals/14-vdw_df_cx_be_hcp.inp
@@ -0,0 +1,22 @@
+%LatticeVectors
+ 4.327472828166566 | 0.0 | 0.0
+ -2.163736414083283 | 3.747701403379137 | 0.0
+ 0.0 | 0.0 | 6.781149921737009
+%
+
+PeriodicDimensions = 3
+ParKPoints = False
+ExperimentalFeatures = True
+Spacing = 0.15 * angstrom
+XCFunctional = vdw_c_vdwdfcx + gga_x_lv_rpw86
+PseudopotentialSet = sg15
+
+%KPointsGrid
+ 2 | 2 | 2
+%
+
+
+%Coordinates
+ 'Be' | -1.0818682070416414 | -1.8738507016895685 | -3.3905749608685043
+ 'Be' | -1.0818682070416414 | 0.6246169005631896 | 0.0
+%
diff --git a/testsuite/functionals/14-vdw_df_cx_be_hcp.test b/testsuite/functionals/14-vdw_df_cx_be_hcp.test
new file mode 100644
index 0000000000..9375be93e1
--- /dev/null
+++ b/testsuite/functionals/14-vdw_df_cx_be_hcp.test
@@ -0,0 +1,11 @@
+Test       : vdW-DF-cx with libvdwxc - H2O
+Program    : octopus
+Options    : libvdwxc
+TestGroups : short-run, functionals, libvdwxc
+Enabled    : Yes
+
+Input      : 14-vdw_df_cx_be_hcp.inp
+
+match ; Total energy ; GREPFIELD(static/info, 'Total       =', 3) ; -26.58900976
+match ; Exchange energy    ; GREPFIELD(static/info, 'Exchange    =', 3) ; -3.76910154
+match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.41403236
diff --git a/testsuite/functionals/Makefile.am b/testsuite/functionals/Makefile.am
index 3b822bd7ac..877af99a14 100644
--- a/testsuite/functionals/Makefile.am
+++ b/testsuite/functionals/Makefile.am
@@ -135,8 +135,9 @@ dist_share_DATA =                                  \
         12-vdw_solid_c6.test                       \
         12-vdw_solid_c6.01-gs_diamond.inp          \
         12-vdw_solid_c6.02-gs_graphene.inp         \
+    13-vdw_df_cx_h2o.test                      \
     13-vdw_df_cx_h2o.inp                       \
-    13-vdw_df_cx_h2o.test
-
+	14-vdw_df_cx_be_hcp.test                   \
+	14-vdw_df_cx_be_hcp.inp
 
 CLEANFILES = *~ *.bak
-- 
GitLab