qs_dftb_coulomb Module Reference

Calculation of Coulomb contributions in DFTB. More...

Functions/Subroutines
subroutine, public	build_dftb_coulomb (qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
	... More...
real(dp) function, public	gamma_rab_sr (r, ga, gb, hb_para)
	Computes the short-range gamma parameter from exact Coulomb interaction of normalized exp(-a*r) charge distribution - 1/r. More...

Detailed Description

Calculation of Coulomb contributions in DFTB.

Author

JGH

Function/Subroutine Documentation

build_dftb_coulomb()

subroutine, public qs_dftb_coulomb::build_dftb_coulomb	(	type(qs_environment_type), pointer	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 100 of file qs_dftb_coulomb.F.

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gamma_rab_sr()

real(dp) function, public qs_dftb_coulomb::gamma_rab_sr	(	real(dp), intent(in)	r,
		real(dp), intent(in)	ga,
		real(dp), intent(in)	gb,
		real(dp), intent(in)	hb_para
	)

Computes the short-range gamma parameter from exact Coulomb interaction of normalized exp(-a*r) charge distribution - 1/r.

Parameters

r	...
ga	...
gb	...
hb_para	...

Returns

...

Literature

Elstner et al, PRB 58 (1998) 7260

History

10.2008 Axel Kohlmeyer - adding sr_damp 08.2014 JGH - adding flexible exponent for damping

Version

1.1

Definition at line 563 of file qs_dftb_coulomb.F.

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