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#include "catch.hpp"
#include <libint2/atom.h>
using libint2::Atom;
using libint2::constants::codata_2014;
using libint2::constants::codata_2018;
TEST_CASE("XYZ reader", "[util]") {
{ // fewer atoms than #atoms is not OK
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz(sstr), std::logic_error);
}
{ // fewer atoms than #atoms+#axes is not OK
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\nAA 0 0 0\nBB 0 0 0\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz_pbc(sstr), std::logic_error);
}
{ // bad element symbol is not OK
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nZ 0 0 0\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz(sstr), std::logic_error);
}
{ // bad element symbol is not OK
std::stringstream sstr;
sstr << "2\n\n0 0 0 0\nO 0 0 0\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz(sstr), std::logic_error);
}
{ // duplicate cell parameters are not OK
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\nAA 2 0 0\nAA 0 2 0\nCC 0 0 2\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz_pbc(sstr), std::logic_error);
}
{ // missing cell parameters are not OK
// not enough entries
std::stringstream sstr1;
sstr1 << "2\n\nO 0 0 0\nO 0 0 1\nAA 2 0 0\nCC 0 0 2\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz_pbc(sstr1), std::logic_error);
// or too many atoms
std::stringstream sstr2;
sstr2 << "2\n\nO 0 0 0\nO 0 0 1\nO 0 0 3\nAA 2 0 0\nCC 0 0 2\n";
REQUIRE_THROWS_AS(libint2::read_dotxyz_pbc(sstr2), std::logic_error);
}
{ // more atoms than #atoms is OK
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 0\nO 0 0 0\n";
REQUIRE_NOTHROW(libint2::read_dotxyz(sstr));
}
{ // PBC input is OK as molecular input
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\nAA 2 0 0\nBB 0 2 0\nCC 0 0 2\n";
REQUIRE_NOTHROW(libint2::read_dotxyz(sstr));
}
{ // validate results
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\n";
auto atoms = libint2::read_dotxyz(sstr);
const auto angstrom_to_bohr = 1 / codata_2018::bohr_to_angstrom;
REQUIRE(atoms.size() == 2);
REQUIRE(atoms[0] == Atom{8, 0., 0., 0.});
REQUIRE(atoms[1] == Atom{8, 0., 0., 1. * angstrom_to_bohr});
}
{ // validate use of conversion factor
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\n";
auto atoms = libint2::read_dotxyz(sstr, codata_2014::bohr_to_angstrom);
const auto angstrom_to_bohr = 1 / codata_2014::bohr_to_angstrom;
REQUIRE(atoms.size() == 2);
REQUIRE(atoms[0] == Atom{8, 0., 0., 0.});
REQUIRE(atoms[1] == Atom{8, 0., 0., 1. * angstrom_to_bohr});
}
{ // validate PBS results
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1\nCC 0 0 4\nBB 0 3 0\nAA 2 0 0\n"; // axes can be out of order
std::vector<Atom> atoms;
std::array<std::array<double, 3>, 3> cell;
std::tie(atoms, cell) = libint2::read_dotxyz_pbc(sstr);
const auto angstrom_to_bohr = 1 / codata_2018::bohr_to_angstrom;
REQUIRE(atoms.size() == 2);
REQUIRE(atoms[0] == Atom{8, 0., 0., 0.});
REQUIRE(atoms[1] == Atom{8, 0., 0., 1. * angstrom_to_bohr});
REQUIRE(cell[0] ==
std::array<double, 3>{2. * angstrom_to_bohr, 0., 0.});
REQUIRE(cell[1] ==
std::array<double, 3>{0., 3. * angstrom_to_bohr, 0.});
REQUIRE(cell[2] ==
std::array<double, 3>{0., 0., 4. * angstrom_to_bohr});
}
}
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