@brief Compute Ewald long-range 1e Hellmann-Feynman contribution to the gradient @param[in] nroots roots for GaussRys @param[in] cp shell pair data @param[in] c coordinates of the charged particle @param[in] znuc particle charge @param[in] dij density matrix block @param[in] omega Ewald splitting parameter @param[inout] derhf dimension(3), contribution to gradient @author Vladimir Mironov @date Sep, 2018 Initial release
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(shpair_t), | intent(in) | :: | cp | |||
| real(kind=REAL64), | intent(in) | :: | c(3) | |||
| real(kind=REAL64), | intent(in) | :: | znuc | |||
| real(kind=REAL64), | intent(in) | :: | dij(:,:) | |||
| real(kind=REAL64), | intent(in) | :: | omega | |||
| real(kind=REAL64), | intent(out), | CONTIGUOUS | :: | derhf(:) |