Keywords
--------

Keywords are generally written to a file ``dens_ana.in``.This file can be conveniently created using ``theodore theoinp``.

For reference an autogenerated list of input options is given below.

+--------------------+---------------+----------------------------------------------------------------------+
| Keyword            | Default       | Description                                                          |
+====================+===============+======================================================================+
| lvprt              | 1             | Print level                                                          |
+--------------------+---------------+----------------------------------------------------------------------+
| mo_file            | None          | MO-coefficient file (Molden format)                                  |
+--------------------+---------------+----------------------------------------------------------------------+
| rtype              | None          | Third party program and calculation type                             |
+--------------------+---------------+----------------------------------------------------------------------+
| rfile              | None          | Main output file of the third party program                          |
+--------------------+---------------+----------------------------------------------------------------------+
| rfile2             | None          | Second output file (if applicable)                                   |
+--------------------+---------------+----------------------------------------------------------------------+
| ana_files          | []            | List of files to analyze                                             |
+--------------------+---------------+----------------------------------------------------------------------+
| read_binary        | False         | Read information from a binary file (if applicable)                  |
+--------------------+---------------+----------------------------------------------------------------------+
| read_libwfa        | False         | Switch to libwfa output (applicable for qctddft, rassi)              |
+--------------------+---------------+----------------------------------------------------------------------+
| ignore_irreps      | []            | Ignore irreps in the MO file                                         |
+--------------------+---------------+----------------------------------------------------------------------+
| min_bf             | ()            | Min. contrib. of a basis function type in the MO file, e.g. (2, 0.5) |
+--------------------+---------------+----------------------------------------------------------------------+
| rd_ene             | False         | Interpret energies as occupations in the NO files                    |
+--------------------+---------------+----------------------------------------------------------------------+
| occ_fac            | 1.0           | Multiply NO occpuations by this factor                               |
+--------------------+---------------+----------------------------------------------------------------------+
| unrestricted       | False         | Read unrestricted orbitals                                           |
+--------------------+---------------+----------------------------------------------------------------------+
| ana_states         | []            | Analyze only a set of states (list starts with 1)                    |
+--------------------+---------------+----------------------------------------------------------------------+
| at_lists           | None          | Fragment definition for CT number analysis                           |
+--------------------+---------------+----------------------------------------------------------------------+
| frag_lists         | None          | List of fragments                                                    |
+--------------------+---------------+----------------------------------------------------------------------+
| coor_file          | None          | File with coordinates                                                |
+--------------------+---------------+----------------------------------------------------------------------+
| coor_format        | None          | Format of coordinate file as defined by Open Babel                   |
+--------------------+---------------+----------------------------------------------------------------------+
| output_file        | ana_summ.txt  | Main output file                                                     |
+--------------------+---------------+----------------------------------------------------------------------+
| jmol_orbitals      | True          | Export orbitals (NTOs or NDOs) as Jmol script                        |
+--------------------+---------------+----------------------------------------------------------------------+
| molden_orbitals    | False         | Create a Molden file for each set of NTOs or NDOs                    |
+--------------------+---------------+----------------------------------------------------------------------+
| min_occ            | 0.05          | Minimal occupation for orbital print out                             |
+--------------------+---------------+----------------------------------------------------------------------+
| alphabeta          | False         | Use alpha/beta rather than neg./pos. to code for hole/electron?      |
+--------------------+---------------+----------------------------------------------------------------------+
| mcfmt              | % 10E         | Output format for Molden coefficients                                |
+--------------------+---------------+----------------------------------------------------------------------+
| output_prec        | (7, 3)        | Number of total and decimal digits for print-out of the summary      |
+--------------------+---------------+----------------------------------------------------------------------+
| print_sorted       | True          | Print the final output sorted by energies                            |
+--------------------+---------------+----------------------------------------------------------------------+
| Om_formula         | 1             | How to compute Omega: 0 - Mulliken (simple), 1 - Mulliken, 2 - Lowdin|
+--------------------+---------------+----------------------------------------------------------------------+
| prop_list          | []            | List of properties for final print out.                              |
+--------------------+---------------+----------------------------------------------------------------------+
| print_OmAt         | False         | Print the OmAt to .npy file and use for automatic restart            |
+--------------------+---------------+----------------------------------------------------------------------+
| print_OmFrag       | True          | Print out the fragment Omega matrix to an ASCII file                 |
+--------------------+---------------+----------------------------------------------------------------------+
| eh_pop             | 1             | Print e/h populations: 1 - for fragments, 2 - also for atoms, 3 - bfs|
+--------------------+---------------+----------------------------------------------------------------------+
| comp_ntos          | True          | Compute natural transition orbitals                                  |
+--------------------+---------------+----------------------------------------------------------------------+
| comp_dntos         | False         | Compute the domain NTOs                                              |
+--------------------+---------------+----------------------------------------------------------------------+
| dnto_frags         | []            | Compute DNTOs only for these fragments                               |
+--------------------+---------------+----------------------------------------------------------------------+
| ref_state          | (1, 1)        | Which state to use as reference (irrep, state)                       |
+--------------------+---------------+----------------------------------------------------------------------+
| pop_ana            | True          | Perform a population analysis                                        |
+--------------------+---------------+----------------------------------------------------------------------+
| unpaired_ana       | True          | Perform analysis of unpaired electrons                               |
+--------------------+---------------+----------------------------------------------------------------------+
| NO_ana             | True          | Compute natural orbitals                                             |
+--------------------+---------------+----------------------------------------------------------------------+
| AD_ana             | True          | Perform attachment/detachment analysis and compute the NDOs          |
+--------------------+---------------+----------------------------------------------------------------------+
| BO_ana             | True          | Bond order analysis                                                  |
+--------------------+---------------+----------------------------------------------------------------------+
| min_BO             | 0.5           | Minimal bond order to print                                          |
+--------------------+---------------+----------------------------------------------------------------------+
| mo_pop_type        | -1            | Pop. ana. of MOs: 1 - for atoms, 2 - for basis function types        |
+--------------------+---------------+----------------------------------------------------------------------+
| cube_orbitals      | False         | Output orbitals as cube files (requires orbkit)?                     |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_ntos           | False         | VMD network for NTOs                                                 |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_ntos_iv        | 0.01          | isovalue                                                             |
+--------------------+---------------+----------------------------------------------------------------------+
| comp_p_h_dens      | False         | Electron/hole densities as cube files                                |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_ph_dens        | False         |                                                                      |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_ph_dens_iv     | 0.01          |                                                                      |
+--------------------+---------------+----------------------------------------------------------------------+
| comp_rho0n         | False         | Transition densities as cube files                                   |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_rho0n          | False         |                                                                      |
+--------------------+---------------+----------------------------------------------------------------------+
| vmd_rho0n_iv       | 0.01          |                                                                      |
+--------------------+---------------+----------------------------------------------------------------------+
| comp_rho           | False         | Densities and unpaired densities as cube files                       |
+--------------------+---------------+----------------------------------------------------------------------+
| numproc            | 1             | Num. processors for orbkit                                           |
+--------------------+---------------+----------------------------------------------------------------------+
| orbkit_extend      | 4.0           | Extension of cube files around molecule                              |
+--------------------+---------------+----------------------------------------------------------------------+
| orbkit_step        | 0.4           | Step size in cube file                                               |
+--------------------+---------------+----------------------------------------------------------------------+
| comp_dnto_dens     | 0             | Cube files for DNTO densities 0 - none, 1 - hole, 2 - elec., 3 - both|
+--------------------+---------------+----------------------------------------------------------------------+
| fchk_dnto_dens     | 0             | Print DNTO densities to the fchk file (0-3)                          |
+--------------------+---------------+----------------------------------------------------------------------+
| normalize_dnto_dens| False         | Normalize the DNTO densities for each fragment                       |
+--------------------+---------------+----------------------------------------------------------------------+
| ncore              | {}            | Dictionary: number of frozen core orbitals per irrep                 |
+--------------------+---------------+----------------------------------------------------------------------+
| TDA                | False         | Use of TDA rather than full TDDFT (Q-Chem)                           |
+--------------------+---------------+----------------------------------------------------------------------+