@brief Subtract damping function term from ESP block @details Compute one-electron Coulomb integrals with the damping function: \f$ |r-r_C|^{-1} (1 - \beta e^{-\alpha(r-r_C)^2}) \f$ Only the part \f$ - |r-r_C|^{-1} \beta e^{-\alpha(r-r_C)^2}) \f$ is computed here; the other part is regular Coulomb potential computed elsewhere @param[in] cp shell pair data @param[in] id current pair of primitives @param[in] alpha dumping exponent @param[in] beta dumping function scaling factor @param[in] c coordinates of the charged particle @param[in] znuc particle charge @param[inout] vblk block of 1e Coulomb integrals @author Vladimir Mironov @date Sep, 2018 Initial release
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(shpair_t), | intent(in) | :: | cp | |||
| integer, | intent(in) | :: | id | |||
| real(kind=REAL64), | intent(in) | :: | alpha | |||
| real(kind=REAL64), | intent(in) | :: | beta | |||
| real(kind=REAL64), | intent(in) | :: | c(3) | |||
| real(kind=REAL64), | intent(in) | :: | znuc | |||
| real(kind=REAL64), | intent(inout), | CONTIGUOUS | :: | vblk(:) |