#include <madness.h>
#include <madness/chem/SCFOperators.h>
#include <madness/chem/xcfunctional.h>

Include dependency graph for test_dft.cc:

Functions
bool	check_err (double err, double thresh, std::string msg)

int	main (int argc, char **argv)

double	slater (const coord_3d &xyz)

double	slater2 (const coord_3d &xyz)

int	test_hybrid_coefficients (World &world)
	the exact-exchange fraction of a hybrid must not depend on how it was named

int	test_meta_gga (World &world)
	the meta-gga machinery, checked against two exact identities

int	test_meta_gga_dedtau_polarized (World &world)

int	test_slater_exchange (World &world)
	test the Slater exchange potential and the kernel

Variables
static double	alpha =10.0

Function Documentation

◆ check_err()

bool check_err	(	double	err,
		double	thresh,
		std::string	msg
	)

References madness::print(), and thresh.

Referenced by madness::exchange_anchor_test(), test_hybrid_coefficients(), test_meta_gga(), test_meta_gga_dedtau_polarized(), and test_slater_exchange().

◆ main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), test_hybrid_coefficients(), test_meta_gga(), test_meta_gga_dedtau_polarized(), and test_slater_exchange().

◆ slater()

double slater ( const coord_3d & xyz )

References alpha, and madness::Vector< T, N >::normf().

◆ slater2()

double slater2 ( const coord_3d & xyz )

Referenced by test_combined_operators(), test_meta_gga(), and test_slater_exchange().

◆ test_hybrid_coefficients()

int test_hybrid_coefficients ( World & world )

the exact-exchange fraction of a hybrid must not depend on how it was named

A hybrid can be requested either through one of the hardcoded aliases or by its libxc name. Both must end up with the same admixture: the fraction is a property of the functional, queried from libxc, not of the input line. Before this was queried, the libxc-name form silently ran with no exact exchange at all.

References c, check_err(), madness::XCfunctional::hf_exchange_coefficient(), madness::XCfunctional::initialize(), madness::print(), and madness::World::rank().

Referenced by main().

◆ test_meta_gga()

int test_meta_gga ( World & world )

the meta-gga machinery, checked against two exact identities

(a) int(tau) must equal the kinetic energy. tau = 1/2 sum_i |grad psi_i|^2, so this pins the factor of 1/2 that libxc has required since version 2.0.0 and would catch a tau built from the wrong quantity. (b) the non-multiplicative operator must satisfy its own weak form, <phi|v_tau|psi> = 1/2 int (de/dtau) grad(phi).grad(psi). That is the integration by parts the nested form -1/2 sum_x D_x(v_tau D_x psi) is supposed to realize, and it is also the self-adjointness that make_fock_matrix relies on.

References axis, check_err(), madness::copy(), madness::XCOperator< T, NDIM >::get_tau(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::Function< T, NDIM >::is_initialized(), MADNESS_CHECK, madness::Function< T, NDIM >::norm2(), madness::norm2(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::XCOperator< T, NDIM >::set_tau(), slater2(), thresh, and xc.

Referenced by main().

◆ test_meta_gga_dedtau_polarized()

int test_meta_gga_dedtau_polarized ( World & world )

pointwise check of the spin-polarized de/dtau against a finite difference

Nothing else exercises the polarized meta-gga unpacking: the closed-shell path uses a different libxc entry point (nspin=1), a different index into vxc()'s result vector, and a different stride. This works on raw tensors, so it isolates the functional layer from everything MRA does.