diff --git a/src/nnp_environment.F b/src/nnp_environment.F index 704bf78b2c..7339b5458e 100644 --- a/src/nnp_environment.F +++ b/src/nnp_environment.F @@ -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.)