xc_semilocal_unittest.F File Reference

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Functions/Subroutines
program	xc_semilocal_unittest
subroutine	evaluate (x, energy, gradient, hessian, derivative_order)
	Evaluate native PBE in its independent spin-density and gradient-norm variables.

Function/Subroutine Documentation

xc_semilocal_unittest()

program xc_semilocal_unittest

Definition at line 8 of file xc_semilocal_unittest.F.

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evaluate()

subroutine xc_semilocal_unittest::evaluate	(	real(dp), dimension(5), intent(in)	x,
		real(dp), intent(out)	energy,
		real(dp), dimension(5), intent(out)	gradient,
		real(dp), dimension(5, 5), intent(out)	hessian,
		integer, intent(in), optional	derivative_order )

Evaluate native PBE in its independent spin-density and gradient-norm variables.

Parameters

x	Two spin densities followed by total, alpha and beta gradient norms.
energy	Energy density.
gradient	First derivatives, with the accumulation of another functional preserved.
hessian	Second derivatives in the same independent variables.
derivative_order	...

Definition at line 560 of file xc_semilocal_unittest.F.

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