qmmm_tb_coulomb Module Reference

Calculation of QMMM Coulomb contributions in TB. More...

Functions/Subroutines
subroutine, public	build_tb_coulomb_qmqm (qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
	...

Detailed Description

Calculation of QMMM Coulomb contributions in TB.

Author

JGH

Function/Subroutine Documentation

build_tb_coulomb_qmqm()

subroutine, public qmmm_tb_coulomb::build_tb_coulomb_qmqm	(	type(qs_environment_type), intent(in)	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		type(qs_rho_type), pointer	rho,
		real(dp), dimension(:)	mcharge,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

qs_env	...
ks_matrix	...
rho	...
mcharge	...
energy	...
calculate_forces	...
just_energy	...

Definition at line 71 of file qmmm_tb_coulomb.F.

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