From 428ecd7c491e533e8f754b003f0216492674fe85 Mon Sep 17 00:00:00 2001 From: Frederick Stein <43850145+fstein93@users.noreply.github.com> Date: Thu, 26 Feb 2026 17:19:19 +0100 Subject: [PATCH] Improve documentation regarding the use of the ATOM section (#4880) --- src/input_cp2k_atom.F | 2 +- src/input_cp2k_scf.F | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/input_cp2k_atom.F b/src/input_cp2k_atom.F index 52865cc5e5..09c1d8b138 100644 --- a/src/input_cp2k_atom.F +++ b/src/input_cp2k_atom.F @@ -65,7 +65,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="ATOM", & - description="Section handling input for atomic calculations.", & + description="Section handling input for atomic calculations (requires &GLOBAL%PROGRAM_NAME ATOM).", & n_keywords=1, n_subsections=1, repeats=.FALSE.) NULLIFY (keyword, subsection) diff --git a/src/input_cp2k_scf.F b/src/input_cp2k_scf.F index 807f697bcd..23e07efa23 100644 --- a/src/input_cp2k_scf.F +++ b/src/input_cp2k_scf.F @@ -209,7 +209,7 @@ CONTAINS usage="SCF_GUESS RESTART", default_i_val=atomic_guess, & enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", & "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), & - enum_desc=s2a("Generate an atomic density using the atomic code", & + enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", & "Use the RESTART file as an initial guess (and ATOMIC if not present).", & "Use random wavefunction coefficients.", & "Diagonalize the core hamiltonian for an initial guess.", &