qs_nlcc_methods Module Reference

Common Gaussian representation of nonlinear core densities. More...

Functions/Subroutines
subroutine, public	get_nlcc_gaussians (qs_kind, alpha, nct, cval)
	Return rho(r) = sum_i exp(-r**2/(2*alpha(i)**2)) * sum_j cval(j,i)*(r/alpha(i))**(2*j-2). The same representation is used for collocation and force integration.

Detailed Description

Common Gaussian representation of nonlinear core densities.

Function/Subroutine Documentation

get_nlcc_gaussians()

subroutine, public qs_nlcc_methods::get_nlcc_gaussians	(	type(qs_kind_type), intent(in)	qs_kind,
		real(kind=dp), dimension(:), intent(out), allocatable	alpha,
		integer, dimension(:), intent(out), allocatable	nct,
		real(kind=dp), dimension(:, :), intent(out), allocatable	cval )

Return rho(r) = sum_i exp(-r**2/(2*alpha(i)**2)) * sum_j cval(j,i)*(r/alpha(i))**(2*j-2). The same representation is used for collocation and force integration.

Parameters

qs_kind	Atomic kind carrying a GTH or separable Gaussian potential.
alpha	Gaussian widths; an empty array indicates no core correction.
nct	Number of radial polynomial coefficients for each Gaussian.
cval	Radial polynomial coefficients, including the density normalization.

Definition at line 35 of file qs_nlcc_methods.F.

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