qs_ks_qmmm_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_ks_qmmm_methods

Functions/Subroutines
subroutine, public	qs_ks_qmmm_methods::ks_qmmm_env_rebuild (qs_env, qmmm_env)
	Initialize the ks_qmmm_env.
subroutine, public	qs_ks_qmmm_methods::qmmm_calculate_energy (qs_env, rho, v_qmmm, qmmm_energy)
	Computes the contribution to the total energy of the QM/MM electrostatic coupling.
subroutine, public	qs_ks_qmmm_methods::qmmm_modify_hartree_pot (v_hartree, v_qmmm, scale)
	Modify the hartree potential in order to include the QM/MM correction.