test_dispersion.cc File Reference

#include <madness/mra/mra.h>
#include <madness/chem/dispersion.h>
#include <madness/chem/molecule.h>
#include <madness/world/test_utilities.h>
#include <algorithm>
#include <cmath>
#include <string>
#include <vector>

Include dependency graph for test_dispersion.cc:

Functions
int	main (int argc, char **argv)
int	test_bad_input (World &world)
	bad input is rejected loudly rather than silently returning zero
int	test_energies (World &world)
	energies against s-dftd3's own command line program
int	test_gradient (World &world)
	the analytic gradient, against s-dftd3 and against finite differences
int	test_hessian (World &world)
int	test_inactive (World &world)
	an inactive correction contributes exactly nothing

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References madness::DispersionCorrection::available(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::DispersionCorrection::library_version(), madness::nonlinear_vector_solver(), madness::print(), madness::startup(), test_bad_input(), test_energies(), test_gradient(), test_hessian(), and test_inactive().

test_bad_input()

int test_bad_input

(

World &

world

)

bad input is rejected loudly rather than silently returning zero

References madness::test_output::checkpoint(), madness::test_output::end(), madness::f, madness::nonlinear_vector_solver(), and madness::DispersionCorrection::reject().

Referenced by main().

test_energies()

int test_energies

(

World &

world

)

energies against s-dftd3's own command line program

References madness::test_output::checkpoint(), d, e(), madness::test_output::end(), func(), and madness::nonlinear_vector_solver().

Referenced by main().

test_gradient()

int test_gradient

(

World &

world

)

the analytic gradient, against s-dftd3 and against finite differences

References axis, madness::test_output::checkpoint(), madness::copy(), d, madness::test_output::end(), madness::g, madness::Molecule::get_all_coords(), h(), madness::Molecule::natom(), madness::nonlinear_vector_solver(), madness::Molecule::set_all_coords(), and x0.

Referenced by main().

test_hessian()

int test_hessian

(

World &

world

)

the Hessian: symmetric, translationally invariant, and consistent with the gradient it is differenced from

References axis, madness::test_output::checkpoint(), madness::copy(), d, madness::test_output::end(), madness::Molecule::get_all_coords(), h(), m, madness::nonlinear_vector_solver(), and x0.

Referenced by main().

test_inactive()

int test_inactive

(

World &

world

)

an inactive correction contributes exactly nothing

References madness::test_output::checkpoint(), d, madness::test_output::end(), madness::g, and madness::nonlinear_vector_solver().

Referenced by main().