General XC functionals potential_x or functional_x( P, G, rho ) potential_c or functional_c( P, G, rho_a, rho_b )
You can easily call these functions with Param P. These fork into appropriate potential or functional according to P, i.e. the type of exchange/correlation functional.
Note: in fact, these potentials and functionals must depend on only rho. However, some functionals need wavefunctions instead of rho, because of the Del rho term. Of course, Del rho is also dependent on only rho, but I believe there was some numerical errors when I computed Del rho with only rho. So, these functions require wf as well as rho.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| real(kind=long), | intent(in) | :: | rho(:) | |||
| real(kind=long), | intent(in), | optional | :: | d_rho(:) |