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(git:6a2e663)
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(git:6a2e663)
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Data types for neural network potentials. More...
Functions/Subroutines | |
| subroutine, public | nnp_env_release (nnp_env) |
| Release data structure that holds all the information for neural network potentials. More... | |
| subroutine, public | 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... | |
| subroutine, public | 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... | |
Variables | |
| integer, parameter, public | nnp_cut_cos = 1 |
| derived data types More... | |
| integer, parameter, public | nnp_cut_tanh = 2 |
| integer, parameter, public | nnp_actfnct_tanh = 1 |
| integer, parameter, public | nnp_actfnct_gaus = 2 |
| integer, parameter, public | nnp_actfnct_lin = 3 |
| integer, parameter, public | nnp_actfnct_cos = 4 |
| integer, parameter, public | nnp_actfnct_sig = 5 |
| integer, parameter, public | nnp_actfnct_invsig = 6 |
| integer, parameter, public | nnp_actfnct_exp = 7 |
| integer, parameter, public | nnp_actfnct_softplus = 8 |
| integer, parameter, public | nnp_actfnct_quad = 9 |
Data types for neural network potentials.
| subroutine, public nnp_environment_types::nnp_env_release | ( | type(nnp_type), intent(inout) | nnp_env | ) |
Release data structure that holds all the information for neural network potentials.
| nnp_env | ... |
Definition at line 275 of file nnp_environment_types.F.
| subroutine, public nnp_environment_types::nnp_env_get | ( | type(nnp_type), intent(in) | nnp_env, |
| real(kind=dp), dimension(:, :), optional, pointer | nnp_forces, | ||
| type(cp_subsys_type), optional, pointer | subsys, | ||
| type(atomic_kind_type), dimension(:), optional, pointer | atomic_kind_set, | ||
| type(particle_type), dimension(:), optional, pointer | particle_set, | ||
| type(distribution_1d_type), optional, pointer | local_particles, | ||
| type(molecule_kind_type), dimension(:), optional, pointer | molecule_kind_set, | ||
| type(molecule_type), dimension(:), optional, pointer | molecule_set, | ||
| type(distribution_1d_type), optional, pointer | local_molecules, | ||
| type(section_vals_type), optional, pointer | nnp_input, | ||
| type(section_vals_type), optional, pointer | force_env_input, | ||
| type(cell_type), optional, pointer | cell, | ||
| type(cell_type), optional, pointer | cell_ref, | ||
| logical, intent(out), optional | use_ref_cell, | ||
| real(kind=dp), intent(out), optional | nnp_potential_energy, | ||
| type(virial_type), optional, pointer | virial | ||
| ) |
Returns various attributes of the nnp environment.
| nnp_env | ... |
| nnp_forces | ... |
| subsys | the particles, molecules,... of this environment |
| atomic_kind_set | The set of all atomic kinds involved |
| particle_set | The set of all particles |
| local_particles | All particles on this particular node |
| molecule_kind_set | The set of all different molecule kinds involved |
| molecule_set | The set of all molecules |
| local_molecules | All molecules on this particular node |
| nnp_input | ... |
| force_env_input | Pointer to the force_env input section |
| cell | The simulation cell |
| cell_ref | The reference simulation cell |
| use_ref_cell | Logical which indicates if reference simulation cell is used |
| nnp_potential_energy | ... |
| virial | Dummy virial pointer |
Definition at line 413 of file nnp_environment_types.F.
| subroutine, public nnp_environment_types::nnp_env_set | ( | type(nnp_type), intent(inout) | nnp_env, |
| real(kind=dp), dimension(:, :), optional, pointer | nnp_forces, | ||
| type(cp_subsys_type), optional, pointer | subsys, | ||
| type(atomic_kind_type), dimension(:), optional, pointer | atomic_kind_set, | ||
| type(particle_type), dimension(:), optional, pointer | particle_set, | ||
| type(distribution_1d_type), optional, pointer | local_particles, | ||
| type(molecule_kind_type), dimension(:), optional, pointer | molecule_kind_set, | ||
| type(molecule_type), dimension(:), optional, pointer | molecule_set, | ||
| type(distribution_1d_type), optional, pointer | local_molecules, | ||
| type(section_vals_type), optional, pointer | nnp_input, | ||
| type(section_vals_type), optional, pointer | force_env_input, | ||
| type(cell_type), optional, pointer | cell, | ||
| type(cell_type), optional, pointer | cell_ref, | ||
| logical, intent(in), optional | use_ref_cell, | ||
| real(kind=dp), intent(in), optional | nnp_potential_energy | ||
| ) |
Sets various attributes of the nnp environment.
| nnp_env | ... |
| nnp_forces | ... |
| subsys | the particles, molecules,... of this environment |
| atomic_kind_set | The set of all atomic kinds involved |
| particle_set | The set of all particles |
| local_particles | All particles on this particular node |
| molecule_kind_set | The set of all different molecule kinds involved |
| molecule_set | The set of all molecules |
| local_molecules | All molecules on this particular node |
| nnp_input | ... |
| force_env_input | Pointer to the force_env input section |
| cell | ... |
| cell_ref | The reference simulation cell |
| use_ref_cell | Logical which indicates if reference simulation cell is used |
| nnp_potential_energy | ... |
Definition at line 501 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_cut_cos = 1 |
derived data types
Definition at line 63 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_cut_tanh = 2 |
Definition at line 63 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_tanh = 1 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_gaus = 2 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_lin = 3 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_cos = 4 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_sig = 5 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_invsig = 6 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_exp = 7 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_softplus = 8 |
Definition at line 67 of file nnp_environment_types.F.
| integer, parameter, public nnp_environment_types::nnp_actfnct_quad = 9 |
Definition at line 67 of file nnp_environment_types.F.
1.9.1