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print warnings with certain settings of NNP symmetry function centering and scaling

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Harald Forbert 2024-11-28 13:44:31 +01:00 • committed by hforbert
parent 7f23908548
commit d1f8d1bf2c
1 changed files with 10 additions and 0 deletions
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10
src/nnp_environment.F
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@ -347,6 +347,16 @@ CONTAINS
IF (nnp_env%scale_sigma_acsf .AND. nnp_env%center_acsf) THEN
nnp_env%scale_sigma_acsf = .FALSE.
END IF
! Print warning if centering and scaling is requested:
IF (nnp_env%center_acsf .AND. nnp_env%scale_acsf) THEN
IF ((ABS(nnp_env%scmin) > EPSILON(0.0_dp)*1.0E+4_dp) .OR. (ABS(nnp_env%scmax - 1.0_dp) > EPSILON(0.0_dp)*1.0E+4_dp)) THEN
CALL cp_warn(__LOCATION__, &
"Centering and scaling of symmetry functions requested while scale_min_short_atomic != 0 and/or "// &
"scale_max_short_atomic != 1. Make sure that scaling and centering of symmetry functions in CP2K "// &
"is consistent with your training code. "// &
"In CP2K: G* = (G - ave(G)) / (max(G) - min(G)) * (Smax - Smin) + Smin")
END IF
END IF
CALL parser_search_string(parser, "normalize_nodes", .TRUE., found, &
search_from_begin_of_file=.TRUE.)