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Update input_cp2k_xc.F

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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
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bramlinden 2026-02-04 23:26:18 +01:00 • committed by Ole Schütt
parent b66543e858
commit fde685aa93
1 changed files with 7 additions and 7 deletions
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14
src/input_cp2k_xc.F
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@ -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])