Functions/Subroutines
subroutine, public	ks_qmmm_env_rebuild (qs_env, qmmm_env)
	Initialize the ks_qmmm_env.

subroutine, public	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	qmmm_modify_hartree_pot (v_hartree, v_qmmm, scale)
	Modify the hartree potential in order to include the QM/MM correction.

Detailed Description

Function/Subroutine Documentation

subroutine, public qs_ks_qmmm_methods::ks_qmmm_env_rebuild	(	type(qs_environment_type), optional, pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env
	)

Initialize the ks_qmmm_env.

Parameters

qs_env	...
qmmm_env	...

Definition at line 57 of file qs_ks_qmmm_methods.F.

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subroutine, public qs_ks_qmmm_methods::qmmm_calculate_energy	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), dimension(:), intent(in)	rho,
		type(pw_r3d_rs_type), intent(in)	v_qmmm,
		real(kind=dp), intent(inout)	qmmm_energy
	)

Computes the contribution to the total energy of the QM/MM electrostatic coupling.

Parameters

Definition at line 144 of file qs_ks_qmmm_methods.F.

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subroutine, public qs_ks_qmmm_methods::qmmm_modify_hartree_pot	(	type(pw_r3d_rs_type), intent(inout)	v_hartree,
		type(pw_r3d_rs_type), intent(in)	v_qmmm,
		real(kind=dp), intent(in)	scale
	)

Modify the hartree potential in order to include the QM/MM correction.

Parameters

Definition at line 197 of file qs_ks_qmmm_methods.F.

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