core_ae.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	core_ae
	Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calculate the non-screened part.

Functions/Subroutines
subroutine, public	core_ae::build_core_ae (matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index, basis_type, atcore)
	...
subroutine, public	core_ae::verfc_force (habd, pab, fa, fb, nder, la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, rab)
	...
subroutine, public	core_ae::build_erfc (matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore)
	Integrals = -Z*erfc(a*r)/r.