qs_nlcc_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_nlcc_methods
	Common Gaussian representation of nonlinear core densities.

Functions/Subroutines
subroutine, public	qs_nlcc_methods::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.