roll back to libxc 4

README.rst

@@ -23,7 +23,7 @@ Prerequisites
 
 * Python3
 
-* LibXC library with f90 interface (tested with version 5.1.6, version 4.x does
+* LibXC library with f90 interface (tested with version 4.3.4, version 5.x does
   not work due to inteface changes in LibXC)
 
 
@@ -32,15 +32,11 @@ Building the code
 
 Follow the usual CMake build workflow:
 
-* Configure the project, specify your compiler (e.g. ``gfortran``, ``ifort``, etc), the install
+* Configure the project, specify your compiler (e.g. ``gfortran``), the install
   location (e.g. ``$HOME/opt/skprogs``) and the build directory
   (e.g. ``_build``)::
 
-    FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/skprogs -DCMAKE_Fortran_FLAGS=-fopenmp -B _build .
-
-  or::
-
-    FC=ifort cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/skprogs -DCMAKE_Fortran_FLAGS=-qopenmp -B _build .
+    FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/skprogs -B _build .
 
   If libXC is installed in a non-standard location, you may need to specify
   either the ``CMAKE_PREFIX_PATH`` environment variable (if libXC was built with
@@ -51,18 +47,10 @@ Follow the usual CMake build workflow:
     
     PKG_CONFIG_PATH=FOLDER_WITH_LIBXC_PC_FILES FC=gfortran cmake [...]
 
-  or::
-
-    CMAKE_PREFIX_PATH=YOUR_LIBXC_INSTALL_FOLDER FC=ifort cmake [...]
-    
-    PKG_CONFIG_PATH=FOLDER_WITH_LIBXC_PC_FILES FC=ifort cmake [...]
-
-
 * If the configuration was successful, build the code ::
 
     cmake --build _build -- -j
 
-
 * If the build was successful, install the code ::
 
     cmake --install _build

slateratom/lib/dft.f90

@@ -67,9 +67,7 @@ subroutine density_grid(p,max_l,num_alpha,poly_order,alpha,num_mesh_points,&
     real(dp) :: rhotot,rhodiff,drhotot,ddrhotot,drhodiff,ddrhodiff
     integer :: ii,jj,kk,ll,mm,oo
     integer(c_size_t) :: nn
-    !type(xc_f90_pointer_t) :: xcfunc_x, xcfunc_c, xcinfo
-    type(xc_f90_func_t) :: xcfunc_x, xcfunc_c
-    type(xc_f90_func_info_t) :: xcinfo
+    type(xc_f90_pointer_t) :: xcfunc_x, xcfunc_c, xcinfo
     real(dp), allocatable :: tmprho(:,:), ex(:), ec(:), vx(:,:), vc(:,:)
     real(dp), allocatable :: tmpsigma(:,:), vxsigma(:,:), vcsigma(:,:)
     real(dp), allocatable :: tmpv(:), tmpv2(:)
@@ -79,15 +77,11 @@ subroutine density_grid(p,max_l,num_alpha,poly_order,alpha,num_mesh_points,&
 
     if (xcnr==0) return
     if (xcnr == 2) then
-      call xc_f90_func_init(xcfunc_x, XC_LDA_X, XC_POLARIZED)
-      xcinfo = xc_f90_func_get_info(xcfunc_x)
-      call xc_f90_func_init(xcfunc_c, XC_LDA_C_PW, XC_POLARIZED)
-      xcinfo = xc_f90_func_get_info(xcfunc_x)
+      call xc_f90_func_init(xcfunc_x, xcinfo, XC_LDA_X, XC_POLARIZED)
+      call xc_f90_func_init(xcfunc_c, xcinfo, XC_LDA_C_PW, XC_POLARIZED)
     elseif (xcnr == 3) then
-      call xc_f90_func_init(xcfunc_x, XC_GGA_X_PBE, XC_POLARIZED)
-      xcinfo = xc_f90_func_get_info(xcfunc_x)
-      call xc_f90_func_init(xcfunc_c, XC_GGA_C_PBE, XC_POLARIZED)
-      xcinfo = xc_f90_func_get_info(xcfunc_x)
+      call xc_f90_func_init(xcfunc_x, xcinfo, XC_GGA_X_PBE, XC_POLARIZED)
+      call xc_f90_func_init(xcfunc_c, xcinfo, XC_GGA_C_PBE, XC_POLARIZED)
     end if
 
     do ii=1,num_mesh_points