Merge branch 'master' of github.com:TREX-CoE/qmckl

configure.ac

@@ -106,6 +106,52 @@ AC_CHECK_LIB([pthread], [pthread_create])
 #   CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
 #fi
 
+# CHAMELEON
+AC_ARG_WITH(chameleon,
+  AS_HELP_STRING([--without-chameleon],
+                 [Do not use Chameleon. Default: auto-detect]), [
+case "$with_chameleon" in
+  no)
+    : ;;
+  yes)
+    PKG_CHECK_MODULES([LIBCHAMELEON],[chameleon >= 1.0.0],
+      [PKG_CFLAGS="$PKG_CFLAGS $LIBCHAMELEON_CFLAGS"
+      PKG_LIBS="$PKG_LIBS $LIBCHAMELEON_LIBS"]
+                      ,[
+    
+      ## something went wrong.
+      ## try to find the package without pkg-config
+    
+      ## check that the library is actually new enough.
+      ## by testing for a 1.0.0+ function which we use
+      AC_CHECK_LIB(chameleon,CHAMELEON_finalize,[LIBCHAMELEON_LIBS="-lchameleon"])
+    ])
+    AH_TEMPLATE(HAVE_CHAMELEON,[Chameleon support is available])
+  ;;
+  *)
+    if test ! -d "$withval" ; then
+      AC_MSG_ERROR([--with-chameleon path does not point to a directory])
+    fi
+    LIBCHAMELEON_LIBS="-L$with_chameleon/lib -lchameleon -lchameleon_starpu -lhqr -lcoreblas"
+    LIBCHAMELEON_CFLAGS="-I$with_chameleon/include $CFLAGS"
+    LIBCHAMELEON_CPPFLAGS="-I$with_chameleon/include $CPPFLAGS"
+  esac
+])
+
+if test "x$LIBCHAMELEON_LIBS" != "x" ; then
+  LIBS="$LIBS $LIBCHAMELEON_LIBS"
+  CFLAGS="$CFLAGS $LIBCHAMELEON_CFLAGS"
+  CPPFLAGS="$CPPFLAGS $LIBCHAMELEON_CPPFLAGS"
+  AC_CHECK_HEADERS([chameleon.h], [], [AC_MSG_ERROR("chamelon.h not found")])
+  AC_DEFINE_UNQUOTED([HAVE_CHAMELEON],1,[CHAMELEON support is available])
+fi
+
+#AS_IF([test "x$with_chameleon" != "xno"], [
+#])
+
+AC_MSG_NOTICE([CHAMELEON library support: ${with_CHAMELEON:=auto} ${LIBCHAMELEON_PATH} ${LIBCHAMELEON_LIBS}])
+
+
 # TREXIO
 
 AC_ARG_WITH(trexio, [AS_HELP_STRING([--without-trexio],[disable support for TREXIO])],
@@ -281,6 +327,7 @@ FC..............: ${FC}
 FCLAGS..........: ${FCFLAGS}
 LDFLAGS:........: ${LDFLAGS}
 LIBS............: ${LIBS}
+USE CHAMELEON...: ${with_chameleon}
 
 Package features:
   ${ARGS}

org/qmckl_blas.org

@@ -443,8 +443,7 @@ subroutine adjugate4(a,LDA,B,LDB,na,det_l)
 
   double precision :: C(4,4)
 
-  call cofactor4(A,LDA,B,4_8,na,det_l)
+  call cofactor4(A,LDA,C,4_8,na,det_l)
-
   B(1,1) = C(1,1)
   B(1,2) = C(2,1)
   B(1,3) = C(3,1)

org/qmckl_determinant.org

@@ -1828,7 +1828,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
 
         res = qmckl_adjugate(context,                 &
              alpha_num, matA, LDA,                    &
-             det_adj_matrix_alpha(1, 1, iwalk, idet), &
+             det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), &
              int(size(det_adj_matrix_alpha,1),8),     &
              det_l)
 

org/qmckl_local_energy.org

@@ -438,34 +438,20 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
   do idet = 1, det_num_alpha
   do iwalk = 1, walk_num
     ! Alpha part
-  tmp_e = 0.0d0
     do imo = 1, alpha_num
     do ielec = 1, alpha_num
       mo_id = mo_index_alpha(imo, iwalk, idet)
       e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
                                     mo_vgl(mo_id, ielec, 5)
-      !print *,"det alpha = ",det_inv_matrix_alpha(imo,ielec,iwalk,idet)
-      !print *,mo_vgl(mo_id,ielec,5)
-      !!print *," det val = ",det_value_alpha(iwalk,idet)
-      !tmp_e = tmp_e - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
-      !                              mo_vgl(mo_id, ielec, 5)
     end do
-      !print *,"e_kin = ",tmp_e
     end do
     ! Beta part
-  tmp_e = 0.0d0
     do imo = 1, beta_num
     do ielec = 1, beta_num
       mo_id = mo_index_beta(imo, iwalk, idet)
       e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
                                      mo_vgl(mo_id, alpha_num + ielec, 5)
-      !print *,"det beta = ",det_inv_matrix_beta(imo,ielec,iwalk,idet)
-      !print *,mo_vgl(mo_id,alpha_num+ielec,5)
-      !!print *," det val = ",det_value_alpha(iwalk,idet)
-      !tmp_e = tmp_e - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
-      !                               mo_vgl(mo_id, alpha_num + ielec, 5)
     end do
-      !print *,"e_kin = ",tmp_e
     end do
   end do
   end do