oqp.utils package
Submodules
oqp.utils.constants module
Physical constants
- oqp.utils.constants.ANGSTROM_TO_BOHR = 0.529177210903
1 Hartree = 4.3597482e-18 Nm 1 Bohr = 5.2917721067121e-11 m 1 Hartree/Bohr ** 2 = 1556.8943461281847 N/m 1 N/m = 1 kg/s ** 2 1 Hartree/Bohr ** 2 = 1556.8943461281847 kg/s ** 2 1 g/mol = 1.6605390671738466e-27 kg 1 Hartree/Bohr ** 2/(g/mol) = 9.37583690083209e+29 1/s ** 2 1 [Hartree/Bohr ** 2/(g/mol)]/2π = 154107989120439.12 1/s 1 c = 29979245800 cm / s 1 [Hartree/Bohr ** 2/(g/mol)]/2πc = 5140.489195376594 cm -1
oqp.utils.file_utils module
oqp.utils.input_checker module
Input value checker
- oqp.utils.input_checker.check_dlfind_input(config, info)
- oqp.utils.input_checker.check_dlfind_meci_input(icoord, iopt, ims, info)
- oqp.utils.input_checker.check_dlfind_min_input(icoord, iopt, ims, info)
- oqp.utils.input_checker.check_dlfind_ts_input(icoord, iopt, ims, info)
- oqp.utils.input_checker.check_energy_input(config, info)
- oqp.utils.input_checker.check_grad_input(config, info)
- oqp.utils.input_checker.check_hess_input(config, info)
- oqp.utils.input_checker.check_input_values(config)
- oqp.utils.input_checker.check_nac_input(config, info)
- oqp.utils.input_checker.check_nacme_input(config, info)
- oqp.utils.input_checker.check_neb_input(config, info)
- oqp.utils.input_checker.check_optimize_input(config, info)
- oqp.utils.input_checker.check_scf_input(config, info)
- oqp.utils.input_checker.check_soc_input(config, info)
- oqp.utils.input_checker.check_tdhf_input(config, info)
- oqp.utils.input_checker.not_available(func_name, info)
- oqp.utils.input_checker.skip_check(config, info)
oqp.utils.input_parser module
Input parser
- class oqp.utils.input_parser.OQPConfigParser(*args, schema=None, **kwargs)
Bases:
ConfigParserExtends configparser with validation schema
- load_dict(input_dict)
Assign dict to config
- print_config()
Print resulting config
- strip_schema()
Convert input schema to dictionary used by OQP
- validate()
Validate configuration
oqp.utils.matrix module
Matrix manipulation utilities
- oqp.utils.matrix.DampingParam(method=None)
- class oqp.utils.matrix.DispersionModel(atoms, coordinates)
Bases:
object- get_dispersion(model, grad)
- oqp.utils.matrix.orb_to_dens(v, x)
Compute density matrix from a set of orbitals and respective occupation numbers. Compute the transformation: D = V * diag(X) * V^T :param V - matrix of orbitals: :param X - vector of occupation numbers:
- Returns:
D - density matrix
- oqp.utils.matrix.pack_matrix(matrix)
Saving the lower triangular part of the matrix in a packed format, which corresponds to the upper triangular part in Fortran notation.
- oqp.utils.matrix.unpack_symmetric(matrix_packed, matrix_dim=None)
Convert symmetric packed matrix to full square format
oqp.utils.mpi_utils module
- class oqp.utils.mpi_utils.MPIManager
Bases:
object- barrier()
- bcast(data, root=0, barrier=True)
- finalize_mpi()
- mpi4py_available()
- set_mpi_comm(data)
- class oqp.utils.mpi_utils.MPIMap(func, var, processes)
Bases:
Iterator
- oqp.utils.mpi_utils.mpi_dump(func)
- oqp.utils.mpi_utils.mpi_get_attr(func)
- oqp.utils.mpi_utils.mpi_update_attr(func)