Keyword Glossary ================ Block: global ------------- .. code-block:: bash &global spectra temperature fwhm spectra_verbosity &end global .. keyword:: spectra :section: global :type: string :default: None Type of spectra to calculate. Possible values are: * **NMA**, **IR**, **R** — Normal Mode Analysis, Static IR, Static Raman * **P**, **MD-IR**, **MD-R** — Power Spectrum, Dynamic IR, Dynamic Raman * **ABS**, **RR**, **MD-RR** — Absorption Spectrum, Static Resonance Raman, Dynamic Resonance Raman .. keyword:: temperature :section: global :type: float :default: 300.0 :unit: K Temperature .. keyword:: fwhm :section: global :type: float :default: 10 :unit: :math:`\mathrm{cm}^{-1}` Full width at half-maximum (fwhm) value for Gaussian broadening of static spectra. .. keyword:: spectra_verbosity :section: global :type: string :default: normal Verbosity setting for writing raman spectra files. Block: system ------------- .. code-block:: bash &system filename type_traj mass_weighting &end system .. keyword:: filename :section: system :unit: Ang :type: string The file containing the system coordinates. When velocities are provided, the unit of bohr/au_time is assumed. .. keyword:: type_traj :section: system :type: string Defines type of the provided trajectory. Possible values are: * **pos** — for a trajectory of positions * **vel** — for a trajectory of velocities .. keyword:: mass_weighting :section: system :type: string Defines if mass weighting should be applied for spectra computation. Possible values are: * **y** — yes, apply mass weighting * **n** — no, do not apply mass weighting Subblock: cell ~~~~~~~~~~~~~~~~ .. code-block:: bash &cell # Option 1 box_xyz angle_alpha_beta_gamma # Option 2 lattice_x lattice_y lattice_z &end cell .. keyword:: box_xyz :section: system/cell :unit: Ang :type: list[float] Length of the box length :math:`\mathbf{x}` :math:`\mathbf{y}` :math:`\mathbf{z}`. The box lengths can be specified individually using the keywords `box_x`, `box_y`, and `box_z`. .. keyword:: angle_alpha_beta_gamma :section: system/cell :unit: deg :type: list[float] Cell angle :math:`\alpha` :math:`\beta` :math:`\gamma`. The cell angle can be specified individually using the keywords `angle_alpha`, `angle_beta`, and `angle_gamma`. .. keyword:: lattice_x :section: system/cell :unit: Ang :type: list[float] Lattice vector in the x-direction of system. .. keyword:: lattice_y :section: system/cell :unit: Ang :type: list[float] Lattice vector in the y-direction of system. .. keyword:: lattice_z :section: system/cell :unit: Ang :type: list[float] Lattice vector in the z-direction of system. Subblock: fragment ~~~~~~~~~~~~~~~~ .. code-block:: bash &fragment atom_list &end fragment .. keyword:: atom_list :section: fragment :type: list[int] List of atomic indices that belong to a fragment (one entry per fragment). Block: md ------------- .. code-block:: bash &md time_step correlation_depth write_acf_file &end md .. keyword:: time_step :section: md :type: float :unit: fs Time step of molecular dynamics trajectory. .. keyword:: correlation_depth :section: md :type: int Correlation depth used in autocorrelation function. .. keyword:: write_acf_file :section: md :type: string Flag for writing the time-autocorrelation data. Block: static ------------- .. code-block:: bash &static displacement diag_hessian normal_freq_file normal_displ_file write_mol_file &end static .. keyword:: displacement :section: static :type: float :unit: Ang Finite difference displacement. .. keyword:: diag_hessian :section: static :type: float Defines if the Hessian should be diagonalized. Possible values are: * **y** — yes, diagonalize the Hessian --> provide `force_file <#keyword-force_file>`__ * **n** — no, load existing data --> provide `normal_freq_file <#keyword-normal_freq_file>`__ and `normal_displ_file <#keyword-normal_displ_file>`__ .. keyword:: normal_freq_file :section: static :unit: :math:`\mathrm{cm}^{-1}` :type: string The file containing the system's normal mode frequencies. .. keyword:: normal_displ_file :section: static :unit: - :type: string File containing the system's normal mode displacements. .. keyword:: write_mol_file :section: static :type: string Flag for writing a Molden file for analyzing static spectra. Block: hessian ~~~~~~~~~~~~~~~~ .. code-block:: bash &hessian force_file &end hessian .. keyword:: force_file :section: static :unit: Hartree/Bohr (a.u.) :type: string File containing the system's forces to build the Hessian matrix. Block: dipoles ------------- .. code-block:: bash &dipoles type_dipole dip_file dip_x_file dip_y_fil dip_z_file &end dipoles .. keyword:: type_dipole :section: dipoles :type: string :default: berry Defines type of the provided dipole moments. Possible values are: * **berry** — for Berry phase dipole moments * **wannier** — for Wannier centers .. keyword:: dip_file :section: dipoles :unit: Debye :type: string File containing the system's dipole moments (if only a single file is used). .. keyword:: dip_x_file :section: dipoles :unit: Debye :type: string File containing the system's dipole moments obtained under an electric field in the x-direction. .. keyword:: dip_y_file :section: dipoles :unit: Debye :type: string File containing the system's dipole moments obtained under an electric field in the y-direction. .. keyword:: dip_z_file :section: dipoles :unit: Debye :type: string File containing the system's dipole moments obtained under an electric field in the z-direction. Block: polarizabilities ------------- .. code-block:: bash &dipoles type_pol field_strength static_pol_file &end dipoles .. keyword:: type_pol :section: polarizabilities :type: string :default: - Defines type of the provided polarizabilities. Possible values are: * **induced** — induced dipole moments * **analytical** — direct polarizabilities .. keyword:: field_strength :section: dipoles :type: float :unit: Hartree/Bohr (a.u.) Strength of the applied electric field in atomic units. .. keyword:: static_pol_file :section: dipoles :unit: :math:`\mathrm{Ang}³` :type: string File containing the system's static polarizabilities. Block: rtp ------------- .. code-block:: bash &rtp rtp_time_step rtp_framecount check_pade pade_framecount damping_constant &end rtp .. keyword:: rtp_time_step :section: rtp :type: float :unit: fs Time step used for the RTP (real-time propagation) analysis. .. keyword:: rtp_framecount :section: rtp :type: int Number of frames used for RTP analysis. .. keyword:: check_pade :section: rtp :type: string :default: 'n' Define if Padé interpolation should be used. Possible values are: * **y** — yes, apply Padé interpolation * **n** — no, do not apply Padé interpolation .. keyword:: pade_framecount :section: rtp :type: int :default: 80000 Number of frames used after Padé interpolation. .. keyword:: damping_constant :section: rtp :type: float :unit: eV :default: 0.1 Damping constant used in RTP spectrum calculations. Block: raman ------------- .. code-block:: bash &raman laser_in &end raman .. keyword:: laser_in :section: raman :type: float or list[float] :unit: eV :default: 0.5 Incoming laser energy for Raman calculations. Multiple values (max 4) may be specified.