# # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2013, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Stephen M. Whalen # ################################################################################ # # See KIM_API/standard.kim for documentation about this file # ################################################################################ Unit_Handling := flexible Unit_length := A Unit_energy := eV Unit_charge := e Unit_temperature := K Unit_time := ps ################################################################################ SUPPORTED_ATOM/PARTICLES_TYPES: # Symbol/name Type code SPECIES_001_NAME_STR spec 0 SPECIES_002_NAME_STR spec 1 SPECIES_003_NAME_STR spec 2 SPECIES_004_NAME_STR spec 3 SPECIES_005_NAME_STR spec 4 SPECIES_006_NAME_STR spec 5 SPECIES_007_NAME_STR spec 6 SPECIES_008_NAME_STR spec 7 SPECIES_009_NAME_STR spec 8 SPECIES_010_NAME_STR spec 9 SPECIES_011_NAME_STR spec 10 SPECIES_012_NAME_STR spec 11 SPECIES_013_NAME_STR spec 12 SPECIES_014_NAME_STR spec 13 SPECIES_015_NAME_STR spec 14 SPECIES_016_NAME_STR spec 15 SPECIES_017_NAME_STR spec 16 SPECIES_018_NAME_STR spec 17 SPECIES_019_NAME_STR spec 18 SPECIES_020_NAME_STR spec 19 ################################################################################ CONVENTIONS: # Name Type ZeroBasedLists flag Neigh_IterAccess flag Neigh_LocaAccess flag NEIGH_RVEC_H flag NEIGH_PURE_H flag NEIGH_RVEC_F flag NEIGH_PURE_F flag MI_OPBC_H flag MI_OPBC_F flag CLUSTER flag ################################################################################ MODEL_INPUT: # Name Type Unit Shape Requirements numberOfParticles integer none [] numberContributingParticles integer none [] optional numberParticleTypes integer none [] particleTypes integer none [numberOfParticles] coordinates double length [numberOfParticles,3] boxSideLengths double length [3] optional get_neigh method none [] optional neighObject pointer none [] optional process_dEdr method none [] optional process_d2Edr2 method none [] optional ################################################################################ MODEL_OUTPUT: # Name Type Unit Shape Requirements destroy method none [] compute method none [] reinit method none [] optional cutoff double length [] energy double energy [] optional forces double force [numberOfParticles,3] optional particleEnergy double energy [numberOfParticles] optional ################################################################################ MODEL_PARAMETERS: # Name Type Unit Shape Requirements PARAM_FIXED_comments pointer none [:] # character strings PARAM_FIXED_particleNames pointer none [] # character string of particle names PARAM_FIXED_particleNumber integer none [:] PARAM_FIXED_particleMass double mass [:] PARAM_FIXED_latticeConstant double length [:] PARAM_FIXED_latticeType pointer none [:] # character strings PARAM_FIXED_numberRhoPoints integer none [] PARAM_FIXED_numberRPoints integer none [] PARAM_FREE_cutoff double length [] PARAM_FREE_deltaRho double none [] # units are ambiguous PARAM_FREE_deltaR double length [] PARAM_FREE_embeddingData double energy [:,:] PARAM_FREE_densityData double none [:,:,:] # units are ambiguous PARAM_FREE_rPhiData double none [:,:,:] # units are energy*length