comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 06:05:29 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Specify the requirement to setup the HF section

Browse source 
This lead to a lot of misconfigured input files and requests in the Google user group.
This commit is contained in:
Frederick Stein 2025-01-09 11:45:20 +01:00 • committed by Frederick Stein
parent b66934358f
commit a5e681d67f
1 changed files with 9 additions and 3 deletions
Download patch file Download diff file Expand all files Collapse all files

12
src/input_cp2k_xc.F
View file

@ -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 ", &