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| class(ions_t) function, pointer | ions_oct_m::ions_constructor (namespace, print_info, latt_inp) |
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| subroutine | ions_oct_m::ions_init_species (ions, factory, print_info) |
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| subroutine | ions_oct_m::ions_copy (ions_out, ions_in) |
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| subroutine | ions_oct_m::ions_partition (this, mc) |
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| subroutine | ions_oct_m::ions_init_interaction (this, interaction) |
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| subroutine | ions_oct_m::ions_initial_conditions (this) |
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| subroutine | ions_oct_m::ions_update_quantity (this, iq) |
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| subroutine | ions_oct_m::ions_init_interaction_as_partner (partner, interaction) |
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| subroutine | ions_oct_m::ions_copy_quantities_to_interaction (partner, interaction) |
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| subroutine | ions_oct_m::ions_fold_atoms_into_cell (this) |
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| real(real64) function | ions_oct_m::ions_min_distance (this, real_atoms_only) |
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| logical function | ions_oct_m::ions_has_time_dependent_species (this) |
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| real(real64) function | ions_oct_m::ions_val_charge (this, mask) |
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| real(real64) function, dimension(this%space%dim) | ions_oct_m::ions_dipole (this, mask) |
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| subroutine | ions_oct_m::ions_translate (this, xx) |
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| subroutine | ions_oct_m::ions_rotate (this, from, from2, to) |
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| subroutine | rotate (m, angle, dir) |
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| real(real64) function, dimension(this%space%dim) | ions_oct_m::ions_global_force (this, time) |
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| subroutine | ions_oct_m::ions_write_xyz (this, fname, append, comment, reduce_coordinates) |
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| subroutine | ions_oct_m::ions_read_xyz (this, fname, comment) |
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| subroutine | ions_oct_m::ions_write_crystal (this, dir) |
| | This subroutine creates a crystal by replicating the geometry and writes the result to dir. More...
|
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| subroutine | ions_oct_m::ions_write_bild_forces_file (this, dir, fname) |
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| subroutine | ions_oct_m::ions_write_vtk_geometry (this, filename, ascii) |
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| subroutine | ions_oct_m::ions_finalize (ions) |
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| subroutine | ions_oct_m::ions_update_lattice_vectors (ions, latt, symmetrize) |
| | Regenerate the ions information after update of the lattice vectors. More...
|
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| subroutine | ions_oct_m::ions_generate_mapping_symmetric_atoms (ions) |
| | Given the symmetries of the system, we create a mapping that tell us for each atom and symmetry, to which atom is corresponds. Also creates the inverse mapping: for each atom, what is the pair (atom, symmetry) that maps into him. More...
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| subroutine | ions_oct_m::ions_symmetrize_atomic_coord (ions) |
| | Symmetrizes atomic coordinates by applying all symmetries. More...
|
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1.9.4