@brief Get second derivative of the XC functional contracted with response densities @param[in] xce XC engine @param[in] beta Whether to return spin-polarized quantities @param[in] d_r \delta_rho (alpha, beta) @param[in] d_s \delta_sigma (alpha-alpha, beta-beta, alpha-beta) @param[in] d_t \delta_tau (alpha, beta) @param[out] f_r \sum_i d2E_xc / (d_rho * d_zeta_i) (alpha, beta) @param[out] f_s \sum_i d2E_xc / (d_sigma * d_zeta_i) (alpha-alpha, beta-beta, alpha-beta) @param[out] f_t \sum_i d2E_xc / (d_tau * d_zeta_i) (alpha, beta)
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(xc_engine_t) | :: | xce | ||||
| logical, | intent(in) | :: | beta | |||
| integer, | intent(in) | :: | ipt | |||
| real(kind=fp), | intent(in) | :: | dr(2) | |||
| real(kind=fp), | intent(in) | :: | ds(3) | |||
| real(kind=fp), | intent(in) | :: | dt(2) | |||
| real(kind=fp), | intent(out) | :: | f_r(2) | |||
| real(kind=fp), | intent(out) | :: | f_s(3) | |||
| real(kind=fp), | intent(out) | :: | f_t(2) |