core_ae.F File Reference

#include "./base/base_uses.f90"

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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)
	... More...
subroutine, public	core_ae::build_erfc (matrix_h, qs_kind_set, atomic_kind_set, particle_set, calpha, ccore, eps_core_charge, sab_orb, sac_ae)
	Integrals = -Z*erfc(a*r)/r. More...