(git:c5411e0)
|
Main data type collecting all relevant data for neural network potentials. More...
Data Fields | |
type(nnp_acsf_rad_type), dimension(:), pointer | rad => NULL() |
type(nnp_acsf_ang_type), dimension(:), pointer | ang => NULL() |
integer, dimension(:), allocatable | n_rad |
integer, dimension(:), allocatable | n_ang |
integer | n_ele |
character(len=2), dimension(:), allocatable | ele |
integer, dimension(:), allocatable | nuc_ele |
logical | scale_acsf |
logical | scale_sigma_acsf |
logical | center_acsf |
logical | normnodes |
integer | n_radgrp |
integer | n_anggrp |
integer | cut_type |
real(kind=dp) | eshortmin |
real(kind=dp) | eshortmax |
real(kind=dp) | scmax |
real(kind=dp) | scmin |
real(kind=dp) | max_cut |
real(kind=dp), dimension(:), allocatable | atom_energies |
type(nnp_arc_type), dimension(:), pointer | arc => NULL() |
integer | n_committee |
integer | n_hlayer |
integer | n_layer |
integer, dimension(:), allocatable | n_hnodes |
integer, dimension(:), allocatable | actfnct |
integer | expol |
logical | output_expol |
integer | num_atoms |
real(kind=dp), dimension(:, :), allocatable | atomic_energy |
real(kind=dp), dimension(:), allocatable | committee_energy |
integer, dimension(:), allocatable | ele_ind |
integer, dimension(:), allocatable | nuc_atoms |
integer, dimension(:), allocatable | sort |
integer, dimension(:), allocatable | sort_inv |
real(kind=dp), dimension(:, :), allocatable | coord |
real(kind=dp), dimension(:, :, :), allocatable | myforce |
real(kind=dp), dimension(:, :, :), allocatable | committee_forces |
real(kind=dp), dimension(:, :, :), allocatable | committee_stress |
character(len=default_string_length), dimension(:), allocatable | atoms |
real(kind=dp), dimension(:, :), allocatable | nnp_forces |
real(kind=dp) | nnp_potential_energy |
type(cp_subsys_type), pointer | subsys => NULL() |
type(section_vals_type), pointer | nnp_input => NULL() |
type(section_vals_type), pointer | force_env_input => NULL() |
type(cell_type), pointer | cell => NULL() |
type(cell_type), pointer | cell_ref => NULL() |
logical | use_ref_cell = .FALSE. |
logical | bias |
logical | bias_align |
real(kind=dp) | bias_energy |
real(kind=dp) | bias_kb |
real(kind=dp) | bias_sigma0 |
real(kind=dp) | bias_sigma |
real(kind=dp), dimension(:, :), allocatable | bias_forces |
real(kind=dp), dimension(:), allocatable | bias_e_avrg |
Main data type collecting all relevant data for neural network potentials.
Definition at line 83 of file nnp_environment_types.F.
type(nnp_acsf_rad_type), dimension(:), pointer nnp_environment_types::nnp_type::rad => NULL() |
Definition at line 84 of file nnp_environment_types.F.
type(nnp_acsf_ang_type), dimension(:), pointer nnp_environment_types::nnp_type::ang => NULL() |
Definition at line 85 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_rad |
Definition at line 86 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_ang |
Definition at line 87 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_ele |
Definition at line 88 of file nnp_environment_types.F.
character(len=2), dimension(:), allocatable nnp_environment_types::nnp_type::ele |
Definition at line 89 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::nuc_ele |
Definition at line 90 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::scale_acsf |
Definition at line 91 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::scale_sigma_acsf |
Definition at line 92 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::center_acsf |
Definition at line 93 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::normnodes |
Definition at line 94 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_radgrp |
Definition at line 95 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_anggrp |
Definition at line 96 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::cut_type |
Definition at line 97 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::eshortmin |
Definition at line 98 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::eshortmax |
Definition at line 99 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::scmax |
Definition at line 100 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::scmin |
Definition at line 101 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::max_cut |
Definition at line 102 of file nnp_environment_types.F.
real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::atom_energies |
Definition at line 103 of file nnp_environment_types.F.
type(nnp_arc_type), dimension(:), pointer nnp_environment_types::nnp_type::arc => NULL() |
Definition at line 104 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_committee |
Definition at line 105 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_hlayer |
Definition at line 106 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::n_layer |
Definition at line 107 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_hnodes |
Definition at line 108 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::actfnct |
Definition at line 109 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::expol |
Definition at line 110 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::output_expol |
Definition at line 111 of file nnp_environment_types.F.
integer nnp_environment_types::nnp_type::num_atoms |
Definition at line 113 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::atomic_energy |
Definition at line 114 of file nnp_environment_types.F.
real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::committee_energy |
Definition at line 115 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::ele_ind |
Definition at line 116 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::nuc_atoms |
Definition at line 116 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::sort |
Definition at line 116 of file nnp_environment_types.F.
integer, dimension(:), allocatable nnp_environment_types::nnp_type::sort_inv |
Definition at line 116 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::coord |
Definition at line 117 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::myforce |
Definition at line 118 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::committee_forces |
Definition at line 119 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::committee_stress |
Definition at line 119 of file nnp_environment_types.F.
character(len=default_string_length), dimension(:), allocatable nnp_environment_types::nnp_type::atoms |
Definition at line 120 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::nnp_forces |
Definition at line 122 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::nnp_potential_energy |
Definition at line 123 of file nnp_environment_types.F.
type(cp_subsys_type), pointer nnp_environment_types::nnp_type::subsys => NULL() |
Definition at line 124 of file nnp_environment_types.F.
type(section_vals_type), pointer nnp_environment_types::nnp_type::nnp_input => NULL() |
Definition at line 125 of file nnp_environment_types.F.
type(section_vals_type), pointer nnp_environment_types::nnp_type::force_env_input => NULL() |
Definition at line 126 of file nnp_environment_types.F.
type(cell_type), pointer nnp_environment_types::nnp_type::cell => NULL() |
Definition at line 127 of file nnp_environment_types.F.
type(cell_type), pointer nnp_environment_types::nnp_type::cell_ref => NULL() |
Definition at line 128 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::use_ref_cell = .FALSE. |
Definition at line 129 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::bias |
Definition at line 131 of file nnp_environment_types.F.
logical nnp_environment_types::nnp_type::bias_align |
Definition at line 132 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::bias_energy |
Definition at line 133 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::bias_kb |
Definition at line 134 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::bias_sigma0 |
Definition at line 135 of file nnp_environment_types.F.
real(kind=dp) nnp_environment_types::nnp_type::bias_sigma |
Definition at line 136 of file nnp_environment_types.F.
real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::bias_forces |
Definition at line 137 of file nnp_environment_types.F.
real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::bias_e_avrg |
Definition at line 138 of file nnp_environment_types.F.