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subroutine, public | nnp_environment_types::nnp_env_release (nnp_env) |
| Release data structure that holds all the information for neural network potentials. More...
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subroutine, public | nnp_environment_types::nnp_env_get (nnp_env, nnp_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, nnp_input, force_env_input, cell, cell_ref, use_ref_cell, nnp_potential_energy, virial) |
| Returns various attributes of the nnp environment. More...
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subroutine, public | nnp_environment_types::nnp_env_set (nnp_env, nnp_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, nnp_input, force_env_input, cell, cell_ref, use_ref_cell, nnp_potential_energy) |
| Sets various attributes of the nnp environment. More...
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integer, parameter, public | nnp_environment_types::nnp_cut_cos = 1 |
| derived data types More...
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integer, parameter, public | nnp_environment_types::nnp_cut_tanh = 2 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_tanh = 1 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_gaus = 2 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_lin = 3 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_cos = 4 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_sig = 5 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_invsig = 6 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_exp = 7 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_softplus = 8 |
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integer, parameter, public | nnp_environment_types::nnp_actfnct_quad = 9 |
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