/*
* Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE polararsite_test
// Third party includes
#include <boost/test/unit_test.hpp>
// Local VOTCA includes
#include "votca/xtp/polarsite.h"
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(polararsite_test)
BOOST_AUTO_TEST_CASE(constructors_test) { PolarSite ps(1, "ps1"); }
BOOST_AUTO_TEST_CASE(getters_test) {
PolarSite ps(1, "ps2");
BOOST_CHECK_EQUAL(ps.getId(), 1);
BOOST_CHECK_EQUAL(ps.getElement(), "ps2");
}
BOOST_AUTO_TEST_CASE(multipole_test) {
PolarSite ps(1, "ps2");
Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
ps.setMultipole(multipole);
bool check_mpoles = multipole.isApprox(ps.getPermMultipole(), 0.0001);
BOOST_CHECK_EQUAL(check_mpoles, true);
bool check_rank = (ps.getRank() == 2);
BOOST_CHECK_EQUAL(check_rank, true);
}
BOOST_AUTO_TEST_CASE(translate_test) {
PolarSite ps(1, "ps2");
Eigen::Vector3d shift;
shift << 0, 0, 5;
ps.Translate(shift);
BOOST_CHECK_EQUAL(shift.isApprox(ps.getPos(), 1e-5), true);
}
BOOST_AUTO_TEST_CASE(rotation_test) {
PolarSite ps(1, "ps2", Eigen::Vector3d::UnitY());
Eigen::Matrix3d R = Eigen::Matrix3d::Zero(); // Rotation around z axes
R << 0, -1, 0, 1, 0, 0, 0, 0, 1;
Eigen::VectorXd multipoles = Eigen::VectorXd::Zero(9);
multipoles << 1, 1, 0, 0, 0, 1, 0, 0,
0; // q=1, mu_x=1 and Q_21c=1 the rest is 0
ps.setMultipole(multipoles);
ps.Rotate(R, Eigen::Vector3d::Zero());
bool equalpos = ps.getPos().isApprox(Eigen::Vector3d(-1, 0, 0), 1e-5);
if (!equalpos) {
std::cout << "Result " << std::endl;
std::cout << ps.getPos() << std::endl;
std::cout << "Reference" << std::endl;
std::cout << Eigen::Vector3d(-1, 0, 0) << std::endl;
}
BOOST_CHECK_EQUAL(equalpos, true);
Eigen::VectorXd rotmultipoles = Eigen::VectorXd::Zero(9);
rotmultipoles << 1, 0, 1, 0, 0, 0, 1, 0, 0; // q=1, mu_y=1 and Q_21s=1 is 0
bool equalmultipoles = rotmultipoles.isApprox(ps.getPermMultipole(), 1e-5);
if (!equalmultipoles) {
std::cout << "Result " << std::endl;
std::cout << ps.getPermMultipole() << std::endl;
std::cout << "Reference" << std::endl;
std::cout << rotmultipoles << std::endl;
}
BOOST_CHECK_EQUAL(equalmultipoles, true);
}
BOOST_AUTO_TEST_CASE(interaction_test) {
PolarSite ps1(1, "ps1");
PolarSite ps2(2, "ps2", Eigen::Vector3d::UnitX());
Eigen::VectorXd mp1 = Eigen::VectorXd::Zero(1);
Eigen::VectorXd mp2 = Eigen::VectorXd::Zero(1);
mp1 << 1;
mp2 << -1;
ps1.setPolarisable(false);
ps2.setPolarisable(false);
ps1.setMultipole(mp1);
ps2.setMultipole(mp2);
double Energyref = -1;
double Energy = ps1.InteractStatic(ps2);
BOOST_CHECK_EQUAL(std::abs(Energy - Energyref) < 1e-9, true);
bool check_field = ps1.getField().isApprox(ps2.getField(), 1e-5);
if (!check_field) {
std::cout << "Field at ps1" << std::endl;
std::cout << ps1.getField() << std::endl;
std::cout << "Field at ps2" << std::endl;
std::cout << ps2.getField() << std::endl;
}
BOOST_CHECK_EQUAL(check_field, true);
bool check_potential =
std::abs(ps1.getPotential() + ps2.getPotential()) < 1e-5;
if (!check_potential) {
std::cout << "Potential at ps1" << std::endl;
std::cout << ps1.getPotential() << std::endl;
std::cout << "Potential at ps2" << std::endl;
std::cout << ps2.getPotential() << std::endl;
}
BOOST_CHECK_EQUAL(check_potential, true);
PolarSite ps3(3, "ps3");
PolarSite ps4(4, "ps4", Eigen::Vector3d::UnitZ());
Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
ps3.setPolarisable(true);
ps4.setPolarisable(true);
ps3.setMultipole(multipole);
ps4.setMultipole(multipole);
ps3.InteractStatic(ps4);
}
BOOST_AUTO_TEST_CASE(induction_test) {
PolarSite ps1(1, "ps1");
PolarSite ps2(2, "ps2", Eigen::Vector3d::UnitX());
Eigen::VectorXd mp1 = Eigen::VectorXd::Zero(1);
Eigen::VectorXd mp2 = Eigen::VectorXd::Zero(1);
mp1 << 1;
mp2 << -1;
ps1.setPolarisable(true);
ps2.setPolarisable(true);
ps1.setMultipole(mp1);
ps2.setMultipole(mp2);
Eigen::Matrix3d poltensor = Eigen::Matrix3d::Zero();
poltensor << 2, 1, 0, 1, 3, 1, 0, 1, 2.5;
ps1.setpolarization(poltensor);
ps2.setpolarization(poltensor);
// double Energy= ps1.InteractStatic(ps2);
ps1.Induce(1);
ps2.Induce(1);
// double alpha=0.39;
// double InductionEnergy=ps1.InteractInduction(ps2,alpha);
}
BOOST_AUTO_TEST_SUITE_END()