Go to the source code of this file.
|
module | xtb_coulomb |
| Calculation of Coulomb contributions in xTB.
|
|
|
subroutine, public | xtb_coulomb::build_xtb_coulomb (qs_env, ks_matrix, rho, charges, mcharge, energy, calculate_forces, just_energy) |
| ... More...
|
|
subroutine, public | xtb_coulomb::gamma_rab_sr (gmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) |
| Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results. More...
|
|
subroutine, public | xtb_coulomb::dgamma_rab_sr (dgmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) |
| Computes the derivative of the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results. More...
|
|
subroutine, public | xtb_coulomb::xtb_dsint_list (qs_env, sap_int) |
| ... More...
|
|