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Improve documentation regarding the use of the ATOM section (#4880)

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Frederick Stein 2026-02-26 17:19:19 +01:00 • committed by GitHub
parent 116267a333
commit 428ecd7c49
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2 changed files with 2 additions and 2 deletions
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2
src/input_cp2k_atom.F
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@ -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)

2
src/input_cp2k_scf.F
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@ -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.", &