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| subroutine, public | f77_interface::init_cp2k (init_mpi, ierr) |
| | initializes cp2k, needs to be called once before using any of the other functions when using cp2k as library More...
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| subroutine, public | f77_interface::finalize_cp2k (finalize_mpi, ierr) |
| | cleanup after you have finished using this interface More...
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| subroutine, public | f77_interface::f_env_get_from_id (f_env_id, f_env) |
| | ... More...
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| subroutine, public | f77_interface::f_env_add_defaults (f_env_id, f_env, handle) |
| | adds the default environments of the f_env to the stack of the defaults, and returns a new error and sets failure to true if something went wrong More...
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| subroutine, public | f77_interface::f_env_rm_defaults (f_env, ierr, handle) |
| | removes the default environments of the f_env to the stack of the defaults, and sets ierr accordingly to the failuers stored in error It also releases the error More...
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| recursive subroutine, public | f77_interface::create_force_env (new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables) |
| | creates a new force environment using the given input, and writing the output to the given output unit More...
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| recursive subroutine, public | f77_interface::destroy_force_env (env_id, ierr, q_finalize) |
| | deallocates the force_env with the given id More...
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| subroutine, public | f77_interface::get_natom (env_id, n_atom, ierr) |
| | returns the number of atoms in the given force env More...
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| subroutine, public | f77_interface::get_nparticle (env_id, n_particle, ierr) |
| | returns the number of particles in the given force env More...
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| subroutine, public | f77_interface::get_cell (env_id, cell, per, ierr) |
| | gets a cell More...
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| subroutine, public | f77_interface::get_qmmm_cell (env_id, cell, ierr) |
| | gets the qmmm cell More...
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| subroutine, public | f77_interface::get_result_r1 (env_id, description, N, RESULT, res_exist, ierr) |
| | gets a result from CP2K that is a real 1D array More...
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| subroutine, public | f77_interface::get_force (env_id, frc, n_el, ierr) |
| | gets the forces of the particles More...
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| subroutine, public | f77_interface::get_stress_tensor (env_id, stress_tensor, ierr) |
| | gets the stress tensor More...
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| subroutine, public | f77_interface::get_pos (env_id, pos, n_el, ierr) |
| | gets the positions of the particles More...
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| subroutine, public | f77_interface::set_cell (env_id, new_cell, ierr) |
| | sets a new cell More...
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| subroutine, public | f77_interface::set_pos (env_id, new_pos, n_el, ierr) |
| | sets the positions of the particles More...
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| subroutine, public | f77_interface::set_vel (env_id, new_vel, n_el, ierr) |
| | sets the velocities of the particles More...
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| recursive subroutine, public | f77_interface::calc_energy_force (env_id, calc_force, ierr) |
| | updates the energy and the forces of given force_env More...
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| subroutine, public | f77_interface::get_energy (env_id, e_pot, ierr) |
| | returns the energy of the last configuration calculated More...
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| recursive subroutine, public | f77_interface::calc_energy (env_id, pos, n_el, e_pot, ierr) |
| | returns the energy of the configuration given by the positions passed as argument More...
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| recursive subroutine, public | f77_interface::calc_force (env_id, pos, n_el_pos, e_pot, force, n_el_force, ierr) |
| | returns the energy of the configuration given by the positions passed as argument More...
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| subroutine, public | f77_interface::check_input (input_declaration, input_file_path, output_file_path, echo_input, mpi_comm, initial_variables, ierr) |
| | performs a check of the input More...
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1.9.1