Use new solver when available

install/aclocal.m4

@@ -1,6 +1,6 @@
-# generated automatically by aclocal 1.13.4 -*- Autoconf -*-
+# generated automatically by aclocal 1.16.2 -*- Autoconf -*-
 
-# Copyright (C) 1996-2013 Free Software Foundation, Inc.
+# Copyright (C) 1996-2020 Free Software Foundation, Inc.
 
 # This file is free software; the Free Software Foundation
 # gives unlimited permission to copy and/or distribute it,

install/configure

@@ -742,7 +742,6 @@ infodir
 docdir
 oldincludedir
 includedir
-runstatedir
 localstatedir
 sharedstatedir
 sysconfdir
@@ -840,7 +839,6 @@ datadir='${datarootdir}'
 sysconfdir='${prefix}/etc'
 sharedstatedir='${prefix}/com'
 localstatedir='${prefix}/var'
-runstatedir='${localstatedir}/run'
 includedir='${prefix}/include'
 oldincludedir='/usr/include'
 docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
@@ -1093,15 +1091,6 @@ do
   | -silent | --silent | --silen | --sile | --sil)
     silent=yes ;;
 
-  -runstatedir | --runstatedir | --runstatedi | --runstated \
-  | --runstate | --runstat | --runsta | --runst | --runs \
-  | --run | --ru | --r)
-    ac_prev=runstatedir ;;
-  -runstatedir=* | --runstatedir=* | --runstatedi=* | --runstated=* \
-  | --runstate=* | --runstat=* | --runsta=* | --runst=* | --runs=* \
-  | --run=* | --ru=* | --r=*)
-    runstatedir=$ac_optarg ;;
-
   -sbindir | --sbindir | --sbindi | --sbind | --sbin | --sbi | --sb)
     ac_prev=sbindir ;;
   -sbindir=* | --sbindir=* | --sbindi=* | --sbind=* | --sbin=* \
@@ -1239,7 +1228,7 @@ fi
 for ac_var in	exec_prefix prefix bindir sbindir libexecdir datarootdir \
 		datadir sysconfdir sharedstatedir localstatedir includedir \
 		oldincludedir docdir infodir htmldir dvidir pdfdir psdir \
-		libdir localedir mandir runstatedir
+		libdir localedir mandir
 do
   eval ac_val=\$$ac_var
   # Remove trailing slashes.
@@ -1392,7 +1381,6 @@ Fine tuning of the installation directories:
   --sysconfdir=DIR        read-only single-machine data [PREFIX/etc]
   --sharedstatedir=DIR    modifiable architecture-independent data [PREFIX/com]
   --localstatedir=DIR     modifiable single-machine data [PREFIX/var]
-  --runstatedir=DIR       modifiable per-process data [LOCALSTATEDIR/run]
   --libdir=DIR            object code libraries [EPREFIX/lib]
   --includedir=DIR        C header files [PREFIX/include]
   --oldincludedir=DIR     C header files for non-gcc [/usr/include]
@@ -1441,7 +1429,7 @@ Optional Packages:
   --with-cuda=PATH        prefix where CUDA is installed [default=no]
   --with-cuda-cc=VAL      GPU architecture (Kepler: 35, Pascal: 60, Volta: 70)
                           [default=35]
-  --with-cuda-runtime=VAL CUDA runtime (Pascal: 8.0, Volta: 9.0) [default=8.0]
+  --with-cuda-runtime=VAL CUDA runtime (Pascal: 8+, Volta: 9+) [default=10.1]
   --with-libxc            (yes|no) Use libXC for some XC functionals (default:
                           no)
   --with-libxc-prefix=DIR Directory where libxc was installed.
@@ -4414,7 +4402,7 @@ fi
 if test "${with_cuda_runtime+set}" = set; then :
   withval=$with_cuda_runtime;
 else
-  with_cuda_runtime=8.0
+  with_cuda_runtime=10.1
 fi
 
 
@@ -4899,6 +4887,55 @@ See \`config.log' for more details" "$LINENO" 5; }
 fi
 
 
+   new_cusolver="yes"
+   { $as_echo "$as_me:${as_lineno-$LINENO}: checking for cusolverDnZhegvdx_bufferSize in -lcusolver" >&5
+$as_echo_n "checking for cusolverDnZhegvdx_bufferSize in -lcusolver... " >&6; }
+if ${ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize+:} false; then :
+  $as_echo_n "(cached) " >&6
+else
+  ac_check_lib_save_LIBS=$LIBS
+LIBS="-lcusolver  $LIBS"
+cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+/* Override any GCC internal prototype to avoid an error.
+   Use char because int might match the return type of a GCC
+   builtin and then its argument prototype would still apply.  */
+#ifdef __cplusplus
+extern "C"
+#endif
+char cusolverDnZhegvdx_bufferSize ();
+int
+main ()
+{
+return cusolverDnZhegvdx_bufferSize ();
+  ;
+  return 0;
+}
+_ACEOF
+if ac_fn_c_try_link "$LINENO"; then :
+  ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize=yes
+else
+  ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize=no
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+LIBS=$ac_check_lib_save_LIBS
+fi
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize" >&5
+$as_echo "$ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize" >&6; }
+if test "x$ac_cv_lib_cusolver_cusolverDnZhegvdx_bufferSize" = xyes; then :
+  cat >>confdefs.h <<_ACEOF
+#define HAVE_LIBCUSOLVER 1
+_ACEOF
+
+  LIBS="-lcusolver $LIBS"
+
+else
+  new_cusolver="no"
+fi
+
+
    # Returning to the original flags
    CXXFLAGS=${ax_save_CXXFLAGS}
    LIBS=${ax_save_LIBS}
@@ -4907,12 +4944,20 @@ fi
 $as_echo "#define HAVE_CUDA 1" >>confdefs.h
 
    try_dflags="$try_dflags -D__CUDA"
-   cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime \$(MOD_FLAG)\$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve"
+   if test ${new_cusolver} != yes; then
+       cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime \$(MOD_FLAG)\$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve"
+       cuda_extlibs="eigensolver"
+       cuda_libs="-Mcudalib=cufft,cublas,cusolver \$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a"
+       { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Using legacy custom solver." >&5
+$as_echo "$as_me: WARNING: Using legacy custom solver." >&2;}
+   else
+       cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime"
+       cuda_libs="-Mcudalib=cufft,cublas,cusolver"
+       try_dflags="$try_dflags -D__USE_CUSOLVER"
+   fi
    ldflags="$ldflags -Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime"
    gpu_arch="$with_cuda_cc"
    gpu_runtime="$with_cuda_runtime"
-   cuda_libs="-Mcudalib=cufft,cublas,cusolver \$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a"
-   cuda_extlibs="eigensolver"
 fi
 
 # Announcing the new variables

install/m4/x_ac_qe_cuda.m4

@@ -49,9 +49,9 @@ AC_ARG_WITH([cuda-cc],
    [with_cuda_cc=35])
    
 AC_ARG_WITH([cuda-runtime],
-   [AS_HELP_STRING([--with-cuda-runtime=VAL],[CUDA runtime (Pascal: 8.0, Volta: 9.0) @<:@default=8.0@:>@])],
+   [AS_HELP_STRING([--with-cuda-runtime=VAL],[CUDA runtime (Pascal: 8+, Volta: 9+) @<:@default=10.1@:>@])],
    [],
-   [with_cuda_runtime=8.0])
+   [with_cuda_runtime=10.1])
 
 
 
@@ -150,6 +150,9 @@ EOF
    AC_CHECK_LIB([cudart], [cudaMalloc], [], AC_MSG_FAILURE([Couldn't find libcudart]))
    AC_CHECK_LIB([cublas], [cublasInit], [], AC_MSG_FAILURE([Couldn't find libcublas]))
    AC_CHECK_LIB([cufft], [cufftPlanMany], [], AC_MSG_FAILURE([Couldn't find libcufft]))
+
+   new_cusolver="yes"
+   AC_CHECK_LIB([cusolver], [cusolverDnZhegvdx_bufferSize], [], new_cusolver="no")
    
    # Returning to the original flags
    CXXFLAGS=${ax_save_CXXFLAGS}
@@ -157,12 +160,19 @@ EOF
 
    AC_DEFINE(HAVE_CUDA,1,[Define if we have CUDA])
    try_dflags="$try_dflags -D__CUDA"
-   cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime \$(MOD_FLAG)\$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve"
+   if test ${new_cusolver} != yes; then
+       cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime \$(MOD_FLAG)\$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve"
+       cuda_extlibs="eigensolver"
+       cuda_libs="-Mcudalib=cufft,cublas,cusolver \$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a"
+       AC_MSG_WARN([Using legacy custom solver.])
+   else
+       cuda_fflags="-Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime"
+       cuda_libs="-Mcudalib=cufft,cublas,cusolver"
+       try_dflags="$try_dflags -D__USE_CUSOLVER"
+   fi
    ldflags="$ldflags -Mcuda=cc$with_cuda_cc,cuda$with_cuda_runtime"
    gpu_arch="$with_cuda_cc"
    gpu_runtime="$with_cuda_runtime"
-   cuda_libs="-Mcudalib=cufft,cublas,cusolver \$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a"
-   cuda_extlibs="eigensolver"
 fi
 
 # Announcing the new variables