diff -Naur tmp-old/src/56_xc/m_libxc_functionals.F90 tmp-new/src/56_xc/m_libxc_functionals.F90 --- src/56_xc/m_libxc_functionals.F90 2010-04-02 18:35:00.000000000 +0000 +++ src/56_xc/m_libxc_functionals.F90 2010-04-07 15:06:14.000000000 +0000 @@ -363,14 +363,14 @@ if (funcs(i)%id == 0) cycle !Get the potential (and possibly the energy) - if (iand(xc_f90_info_provides(funcs(i)%info), XC_PROVIDES_EXC) .ne. 0) then + if (iand(xc_f90_info_flags(funcs(i)%info), XC_FLAGS_HAVE_EXC) .ne. 0) then select case (funcs(i)%family) case (XC_FAMILY_LDA) call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1)) case (XC_FAMILY_GGA) call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1)) case (XC_FAMILY_MGGA) - call xc_f90_mgga_exc_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& + call xc_f90_mgga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) ! write(message, '(7a)' )ch10,& ! & ' libxc_functionals_init : ERROR -',ch10,& @@ -388,7 +388,7 @@ case (XC_FAMILY_GGA) call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1)) case (XC_FAMILY_MGGA) - call xc_f90_mgga_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& + call xc_f90_mgga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) end select end if