Potential parameters

These parameters control the calculation of the interaction kernel in the linear response equations.

use_hartree

(integer): Include/exclude (1/0) the Hartree potential in the interaction kernel. Default: 1

use_exchange

(integer): Include/exclude (1/0) the exchange potential in the interaction kernel.

Default: 1

use_correlation

(integer): Include/exclude (1/0) the correlation potential in the interaction kernel.

Default: 1

xc_authors

(string): The type of exchange-correlation potential (cf. the SIESTA manual). Currently (LDA only, see introduction).

Default: 'PZ'

xc_3d_order

(string): Order of Lebedev grid used to evaluate the coefficient of the exchange-correlation interaction kernel. The order must be in the range 1 to 31.

Default: 7

xc_3d_nl

(string): Order of Gauss-Legendre method used to evaluate the coefficients of the exchange-correlation matrix. The following order are available 6,12,24,48,96.

Default: 24