xtb_eeq.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xtb_eeq
	Calculation of charge equilibration in xTB.

Functions/Subroutines
subroutine, public	xtb_eeq::xtb_eeq_calculation (qs_env, charges, cnumbers, eeq_sparam, eeq_energy, ef_energy, lambda)
	...
subroutine, public	xtb_eeq::xtb_eeq_forces (qs_env, charges, dcharges, qlagrange, cnumbers, dcnum, eeq_sparam)
	...
subroutine, public	xtb_eeq::xtb_eeq_lagrange (qs_env, dcharges, qlagrange, eeq_sparam)
	...