Available Functionalities
-------------------------

The below table, taken from (https://doi.org/10.1063/5.0004792) summarizes
the main functionalities of the BigDFT-suite.

+----------------------------------+-------+--------+----------+ 
| Feature                          | Cubic | Linear | Fragment |
+==================================+=======+========+==========+
| *Parallelization*                |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| MPI                              |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| OpenMP                           |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| GPU                              |   o   |   o    |    x     |
+----------------------------------+-------+--------+----------+ 
| *Pseudopotentials*               |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| GTH/HGH                          |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Trouiller Martin norm-conserving |  TBD  |  TBD   |   TBD    |
+----------------------------------+-------+--------+----------+ 
| PAW                              |   o   |  TBD   |   TBD    |
+----------------------------------+-------+--------+----------+ 
| *Boundary Conditions*            |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Free/wire/surface/periodic       |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Non-orthorhombic cells           |  TBD  |  TBD   |   TBD    |
+----------------------------------+-------+--------+----------+ 
| *Electronic Structure*           |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| k-points                         |   o   |   x    |    x     |
+----------------------------------+-------+--------+----------+ 
| Metals                           |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Spin Polarization                |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| *Functionals*                    |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Semi-local Functionals           |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Hybrid Functionals               |   o   |  TBD   |   TBD    |
+----------------------------------+-------+--------+----------+ 
| *Environments*                   |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Empirical van der Waals          |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Explicit Charges                 |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| External Electric Field          |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Electrostatic Embedding          |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| *Dynamics*                       |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Geometry Optimization            |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Molecular Dynamics               |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| *Post Processing*                |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Projected Density of States      |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| Charge Analysis                  |   o   |   o    |    o     |
+----------------------------------+-------+--------+----------+ 
| *Excitations*                    |  ---------------------    |
+----------------------------------+-------+--------+----------+ 
| Time-dependent DFT               |   o   |   x    |    x     |
+----------------------------------+-------+--------+----------+ 
| Constrained DFT                  |  TBD  |  TBD   |    o     |
+----------------------------------+-------+--------+----------+