From fde685aa930698f7ac4f3590f29faf5c89e6f6da Mon Sep 17 00:00:00 2001 From: bramlinden Date: Wed, 4 Feb 2026 23:26:18 +0100 Subject: [PATCH] Update input_cp2k_xc.F Changed description scaling parameters Grimme dispersion corrections to make clear that 0 values do not trigger automatic parameter determination. See also the forum https://groups.google.com/g/cp2k/c/dY9nQWnWeIQ --- src/input_cp2k_xc.F | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index ce1e767edc..886fde8761 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -1014,7 +1014,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D2_SCALING", & variants=["SCALING"], & - description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// & + description="XC Functional dependent scaling parameter. If omitted, CP2K attempts"// & " to guess the xc functional that is in use and sets the associated scaling parameter.", & usage="SCALING 0.2", default_r_val=0._dp) CALL section_add_keyword(subsection, keyword) @@ -1031,24 +1031,24 @@ CONTAINS CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", & - description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method,"// & - " if set to zero CP2K attempts"// & + description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method."// & + " If omitted, CP2K attempts"// & " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", & usage="D3_SCALING 1.0 1.0 1.0", n_var=3, & default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp]) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D3BJ_SCALING", & - description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method,"// & - " if set to zero CP2K attempts"// & + description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method."// & + " If omitted, CP2K attempts"// & " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", & usage="D3BJ_SCALING 1.0 1.0 1.0 1.0", n_var=4, & default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp]) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D4_SCALING", & - description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method,"// & - " if set to zero CP2K attempts"// & + description="XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method."// & + " If omitted, CP2K attempts"// & " to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", & usage="D4_SCALING 1.0 1.0 1.0 1.0", n_var=4, & default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp])