diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index 5ca0f038e4..dd269d3ded 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -78,7 +78,10 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="xc_functional", & - description="The eXchange-Correlation functional to use.", & + description="The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling "// & + "parameters and potential types have to be specified in the HF section except from a few "// & + "predefined combinations (see _SECTION_PARAMETERS_ below). CP2K does NOT set it up "// & + "automatically not even for LibXC functionals.", & n_keywords=0, n_subsections=4, repeats=.FALSE., & citations=(/Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, & Heyd2004, Vosko1980, Goedecker1996, Perdew1981, & @@ -87,7 +90,10 @@ CONTAINS NULLIFY (subsection, keyword) CALL keyword_create( & keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & - description="Shortcut for the most common functional combinations.", & + description="Shortcut for the most common functional combinations. These make use of the implementations provided by "// & + "native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the "// & + "accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, "// & + "CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically.", & usage="&xc_functional BLYP", & enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", & "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), & @@ -523,7 +529,7 @@ CONTAINS "parametrizations of the functional. "// & "Note: Beta parameters used have only 5 significant digits, "// & "as published. For higher precision and program comparison "// & - "use section XC/XC_FUNCTIONAL/LIBXC.", & + "use the LIBXC library.", & enum_i_vals=(/xc_pbe_orig, xc_pbe_rev, xc_pbe_sol/), & enum_c_vals=(/"ORIG ", "revPBE", "PBEsol"/), & enum_desc=(/"original PBE ", &