pychemia.code.dftb package

Submodules

pychemia.code.dftb.dftb module

class pychemia.code.dftb.dftb.DFTBplus[source]

Bases: pychemia.code.codes.Codes

basic_analysis()[source]
basic_driver(lattice_optimization=True, maxforce=0.01, maxsteps=50)[source]
basic_hamiltonian(scc=True, slater='auto')[source]
basic_input()[source]
basic_options()[source]
basic_parser_options()[source]
finalize()[source]
get_all_shells()[source]
get_geometry()[source]
get_max_angular_momentum()[source]
get_outputs()[source]
static get_shells(slater_koster)[source]
initialize(structure, workdir='.', kpoints=None, binary='dftb+', kp_density=10000)[source]

Create symbolic links to Slater-Koster files not already on the workdir

print_all()[source]
static print_block(name, block)[source]
static read_input(filepath='dftb_in.hsd')[source]

Read an Input for DFTB+ Support a very restricted subset of Human-readable Structured Data (HSD)

Parameters:filepath – (str) Filename to read as DFTB+ input
Returns:(dict)
roll_outputs(value)[source]
run(use_mpi=False, omp_max_threads=4, mpi_num_procs=1)[source]
run_status()[source]
set_inputs()[source]
set_kpoints()[source]
set_slater_koster(search_paths)[source]
set_static()[source]
write_input(filename='dftb_in.hsd')[source]
pychemia.code.dftb.dftb.parse_value(value)[source]
pychemia.code.dftb.dftb.read_detailed_out(filename='detailed.out')[source]

Read a ‘detailed.out’ file and extract the values of forces, stress and total energy If those any of those three properties are not present its value will be set to None

Parameters:filename – The filename in the format of DFTB+ ‘detailed.out’
Returns:tuple (forces, stress, total_energy)
pychemia.code.dftb.dftb.read_dftb_stdout(filename='dftb_stdout.log')[source]

Read the standard output stored in a file (by default ‘dftb_stdout.log’) and extract relevant information useful for a relaxation procedure

Parameters:filename – The standard output stored in a file
Returns:
pychemia.code.dftb.dftb.read_geometry_gen(filename)[source]