Welcome to teacups’ documentation!

• Introduction
  • What is teacups?
  • What are its features?
  • Requirements
  • Literature
• Getting started
  • Download teacups
  • Installation
  • Test your installation
• Tutorial
  • The main simulation function
  • Input classes provided by teacups
  • A first simulation
    • Define necessary inputs
    • Getting the outputs
    • Example Skripts
      • Doublet (transient nutations)
      • Doublet (with hyperfines)
      • Triplet (2D)
      • Triplet (asymmetric relaxation)
      • Radical pair (quantum beats)
      • Radical pair (early dynamics)
      • Triplet-doublet pair (2D)
      • Triplet-doublet pair (reverse quartet mechanism)
  • Workflow using Teacups
    • Determine the spin system
    • Analyze the eigenvalues
    • Calculate the time evolution
• Spin System (Sys)
  • Polarisation
    • Sys.spin_system
    • Sys.precursor
    • Sys.population
  • g-tensors
    • Sys.g
    • Sys.g_tri
    • Sys.g1
    • Sys.g2
    • Sys.g_frame
    • Sys.g_tri_frame
    • Sys.g1_frame
    • Sys.g2_frame
  • Spin-spin interactions
    • Sys.J_ex
    • Sys.D & Sys.E
    • Sys.D_frame
    • Sys.D_tri & Sys.E_tri
    • Sys.D_tri_frame
  • Relaxation
    • Sys.decay
    • Sys.T_relax_1
    • Sys.T_relax_2
    • Sys.dynamics
  • Line width
    • Sys.width_gauss
    • Sys.sigma_time
  • Hyperfine interaction
    • Sys.Ai
    • Sys.Ai_frame
    • Sys.Ii
    • Sys.ni
• Experimental (Exp)
  • Magnetic fields
    • Exp.B_z
    • Exp.B_mw
    • Exp.freq_mw
  • Time
    • Exp.t_scale
    • Exp.t_points
• Simulation Options (SimOpt)
  • Grid
    • SimOpt.grid
    • SimOpt.grid_points
    • SimOpt.theta / SimOpt.phi
    • SimOpt.sym
  • Simulation modes
    • SimOpt.space
    • SimOpt.pop_evolution
    • SimOpt.eigval_mode
    • SimOpt.extend_t
  • Calculation settings
    • SimOpt.cpu_cores
    • SimOpt.CUPY
• Limitations and known issiues
  • Limitations
    • Appropriate relaxation times and time traces
    • Relaxation models
    • Secular approximation
  • Known issiues
    • RuntimeError on Windows system
    • Bends in the spectrum for long times
    • Hyperfine coupling in coupled systems
• Developer
  • Specific simulation modules
    • creators.py
      • create_dipol_tensor_diagonals()
      • create_tensor()
      • create_zfs_tensor_diagonals()
      • set_up_observable()
        • cal.observable
      • set_up_spinoperator()
        • cal.s
      • set_up_tensors()
        • cal.g1_tensor
        • cal.g2_tensor
        • cal.D_tensor
        • cal.g_tri_tensor
        • cal.D_tri_tensor
        • cal.g_tensor
        • cal.g_iso
    • density_matrices.py
      • set_up_density_matrix()
        • cal.rho
    • hamiltonians.py
      • set_up_commutator_superoperator()
        • cal.ham_superop
      • set_up_doublet_hamiltonian()
      • set_up_mw_hamiltonian()
      • set_up_rp_hamiltonian()
      • set_up_tdp_hamiltonian()
      • set_up_tdp_high_field_pnm_hamiltonian()
      • set_up_tdp_high_field_xyz_hamiltonian()
      • set_up_triplet_hamiltonian()
      • set_up_triplet_high_field_pnm_hamiltonian()
      • set_up_triplet_high_field_xyz_hamiltonian()
    • hyperfine.py
      • create_hf_hamiltonian()
      • hyperfine_of_coupled_system()
      • make_signal_with_hyperfine()
        • cal.spec_sim
      • set_up_hyperfine_tensors()
        • cal.A_tensor
    • input_handler.py
      • Calculations
      • create_grid()
        • cal.phi
        • cal.theta
        • opt.grid_points
      • hyperfine_converter()
      • initialize_spin_system()
        • sys.s
      • input_object_handler()
      • predefinitions()
        • cal.t
        • cal.spec_sim
      • scale_inputs()
      • split_grid()
        • cal.phi_split
        • cal.theta_split
        • cal.weights_split
    • relaxation.py
      • create_relaxation_superoperator()
      • phenomenological_relaxation_superoperator()
      • relaxation_operator_to_hamiltonian_basis()
      • superoperator_coherence_relaxation()
      • superoperator_population_relaxation()
    • signals_and_processing.py
      • make_signal()
        • cal.signal
        • cal.pop_evolution
      • multicore()
      • powder_average()
        • cal.spec_sim
      • propagation()
        • cal.propagation
      • signal_hilbert_decay()
        • cal.spec_sim
      • time_evolution_hilbert()
      • time_evolution_liouville()
      • time_evolution_multicore()
        • cal.signal
    • simulations.py
      • teacups()
  • General modules
    • convolution.py
      • extend_time_axis()
      • voigt_convolution()
    • grid.py
      • cartesian2sphereical()
      • fibonacci_grid()
      • sophe_grid()
      • sphere_fibonacci_grid_points()
      • spherical2cartesian()
    • orientation_dependent_ham.py
      • create_bilinear_hamiltonian()
      • create_linear_hamiltonian()
      • tensor_rotation()
  • Structuring modules
    • matrix_tools.py
      • Hamiltonian
        • Hamiltonian.matrix
        • Hamiltonian.dimension
        • Hamiltonian.vector
        • Hamiltonian.superop
        • Hamiltonian.dipol_coupling()
        • Hamiltonian.exchange_coupling()
        • Hamiltonian.microwave_coupling()
        • Hamiltonian.zeeman_coupling()
      • Matrix
        • Matrix.matrix
        • Matrix.dimension
        • Matrix.basis_transformation()
        • Matrix.product()
        • Matrix.scalar()
      • Operator
        • Operator.matrix
        • Operator.dimension
        • Operator.vector
        • Operator.superop
        • Operator.build_superoperator()
        • Operator.build_vector()
      • Spinoperator
        • Spinoperator.matrix
        • Spinoperator.dimension
        • Spinoperator.matrix_coupling_spins
        • Spinoperator.vector
        • Spinoperator.get()
        • Spinoperator.pauli_matrices()
      • Tensor
        • Tensor.matrix
        • Tensor.dimension
        • Tensor.multirotation()
        • Tensor.rotation()
    • multioperator_tools.py
      • Multioperator
        • Multioperator.spinop
        • Multioperator.B
        • Multioperator.dimension
        • Multioperator.angle_shape
        • Multioperator.B_angle_shape
        • Multioperator.matrix
        • Multioperator.angle_matrix
        • Multioperator.B_angle_matrix
        • Multioperator.B_angle_vector
        • Multioperator.B_angle_superop
        • Multioperator.create_bilinear_operator()
        • Multioperator.create_linear_operator()
        • Multioperator.exchange_coupling()
        • Multioperator.microwave_coupling()
        • Multioperator.zeeman_coupling()

Indices and tables

• Index

• Module Index

• Search Page