qs_dftb3_methods Module Reference

Calculation of DFTB3 Terms. More...

Functions/Subroutines
subroutine, public	build_dftb3_diagonal (qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, sap_int, calculate_forces, just_energy)
	... More...

Detailed Description

Calculation of DFTB3 Terms.

Author

JGH

Function/Subroutine Documentation

build_dftb3_diagonal()

subroutine, public qs_dftb3_methods::build_dftb3_diagonal	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		type(qs_rho_type), pointer	rho,
		real(dp), dimension(:), intent(in)	mcharge,
		type(qs_energy_type), pointer	energy,
		real(dp), dimension(:), intent(in)	xgamma,
		real(dp), dimension(:), intent(in)	zeff,
		type(sap_int_type), dimension(:), pointer	sap_int,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

qs_env	...
ks_matrix	...
rho	...
mcharge	...
energy	...
xgamma	...
zeff	...
sap_int	...
calculate_forces	...
just_energy	...

Definition at line 72 of file qs_dftb3_methods.F.

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