xtb_coulomb Module Reference

Calculation of Coulomb contributions in xTB. More...

Functions/Subroutines
subroutine, public	build_xtb_coulomb (qs_env, ks_matrix, rho, charges, mcharge, energy, calculate_forces, just_energy)
	...
subroutine, public	gamma_rab_sr (gmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut)
	Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.
subroutine, public	dgamma_rab_sr (dgmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut)
	Computes the derivative of the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.
subroutine, public	xtb_dsint_list (qs_env, sap_int)
	...

Detailed Description

Calculation of Coulomb contributions in xTB.

Author

JGH

Function/Subroutine Documentation

build_xtb_coulomb()

subroutine, public xtb_coulomb::build_xtb_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(:, :), intent(in)	charges,
		real(dp), dimension(:), intent(in)	mcharge,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

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

Definition at line 101 of file xtb_coulomb.F.

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gamma_rab_sr()

subroutine, public xtb_coulomb::gamma_rab_sr	(	real(dp), dimension(:, :), intent(inout)	gmat,
		real(dp), intent(in)	rab,
		integer, intent(in)	nla,
		real(dp), dimension(:), intent(in)	kappaa,
		real(dp), intent(in)	etaa,
		integer, intent(in)	nlb,
		real(dp), dimension(:), intent(in)	kappab,
		real(dp), intent(in)	etab,
		real(dp), intent(in)	kg,
		real(dp), intent(in)	rcut
	)

Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.

Parameters

gmat	...
rab	...
nla	...
kappaa	...
etaa	...
nlb	...
kappab	...
etab	...
kg	...
rcut	...

History

10.2018 JGH

Version

1.1

Definition at line 674 of file xtb_coulomb.F.

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dgamma_rab_sr()

subroutine, public xtb_coulomb::dgamma_rab_sr	(	real(dp), dimension(:, :), intent(inout)	dgmat,
		real(dp), intent(in)	rab,
		integer, intent(in)	nla,
		real(dp), dimension(:), intent(in)	kappaa,
		real(dp), intent(in)	etaa,
		integer, intent(in)	nlb,
		real(dp), dimension(:), intent(in)	kappab,
		real(dp), intent(in)	etab,
		real(dp), intent(in)	kg,
		real(dp), intent(in)	rcut
	)

Computes the derivative of the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.

Parameters

dgmat	...
rab	...
nla	...
kappaa	...
etaa	...
nlb	...
kappab	...
etab	...
kg	...
rcut	...

History

10.2018 JGH

Version

1.1

Definition at line 744 of file xtb_coulomb.F.

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xtb_dsint_list()

subroutine, public xtb_coulomb::xtb_dsint_list	(	type(qs_environment_type), pointer	qs_env,
		type(sap_int_type), dimension(:), pointer	sap_int
	)

...

Parameters

qs_env	...
sap_int	...

Definition at line 801 of file xtb_coulomb.F.

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