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qcaTest.cpp
1094 lines (947 loc) · 28.8 KB
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qcaTest.cpp
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#define BOOST_TEST_DYN_LINK
#define BOOST_TEST_MODULE qca test
#include <boost/test/unit_test.hpp>
#include <ctime>
#define STORAGE_TYPE_OF_FERMIONIC_STATE uint32_t
#include "qca.hpp"
bool epsilonEqual (double v, double w, double epsilon = 10E-10)
{
return fabs(v-w) < epsilon;
}
BOOST_AUTO_TEST_CASE ( test_particle_number_per_plaquet_symmetry_operator )
{
ParticleNumberPerPlaquetSymmetryOperator PP(4);
State s(12);
s = State("000000000000");
BOOST_CHECK (PP(s) == 0);
s = State("010000000000");
BOOST_CHECK (PP(s) == 1);
s = State("010000000011");
BOOST_CHECK (PP(s) == 201);
s = State("000010110010");
BOOST_CHECK (PP(s) == 130);
PP = ParticleNumberPerPlaquetSymmetryOperator();
s = State("00000000000000000000000000000000");
BOOST_CHECK (PP(s) == 0);
s = State("00100000000000000000001101111111");
BOOST_CHECK (PP(s) == 7201);
s = State("00000000100000000000000000000000");
BOOST_CHECK (PP(s) == 10);
s = State("00000000000000110000000100000000");
BOOST_CHECK (PP(s) == 120);
}
BOOST_AUTO_TEST_CASE ( test_construct_qca_bond_system )
{
QcaBond s1(WireNoDriver2e(1));
s1.constructBasis();
BOOST_CHECK (s1.basis.size() == 6);
QcaBond s2(WireNoDriver2e(2));
s2.constructBasis();
BOOST_CHECK (s2.basis.size() == 36);
QcaBond s3(WireNoDriver2e(3));
s3.constructBasis();
BOOST_CHECK (s3.basis.size() == 216);
}
BOOST_AUTO_TEST_CASE ( test_qca_bond_system_for_some_parameters )
{
/*
* These values here are coming from tests/NotesAndTests.txt.
*/
QcaBond s1(WireNoDriver2e(1));
s1.Vext = 0;
s1.t = 0.2;
s1.td = 0.04;
s1.V0 = 10;
//a = 1, b = 1
s1.l = WireNoDriver2e(1, 1, 1);
s1.constructBasis();
s1.H.construct();
s1.H.diagonalizeNoSymmetries();
BOOST_CHECK (s1.energies().size() == 6);
double eArray1[6] = {0.43, 0.43, 0.92, 1.08 , 1.28 , 1.28};
std::vector<double> expected1(eArray1, eArray1+6);
for (size_t i=0; i<expected1.size(); i++)
BOOST_CHECK (epsilonEqual(expected1[i], s1.energies()(i), 0.01));
QcaBond s2(WireNoDriver2e(2));
s2.Vext = 0.1;
s2.t = 1;
s2.td = 0;
s2.V0 = 1000000;
//a = 0.001, b = 0.00175
s2.l = WireNoDriver2e(2, 0.001, 0.00175);
s2.update();
BOOST_CHECK (s2.energies().size() == 36);
double eArray2[5] = {2895.12, 2895.32, 2934.7, 2934.87, 2936.78};
std::vector<double> expected2(eArray2, eArray2+5);
for (size_t i=0; i<expected2.size(); i++)
BOOST_CHECK (epsilonEqual(expected2[i], s2.energies()(i), 0.01));
QcaBond s3(Wire2e(1));
double a = 1.0/250.0;
double b = 1.75 * a;
s3.Vext = 0;
s3.t = 1;
s3.td = 0.2;
s3.V0 = 10.0 / a;
//Pext = 0
s3.l = Wire2e(1, a, b, 0);
//Pext = 0.01
s3.l = Wire2e(1, a, b, 0.01);
s3.update();
BOOST_CHECK (epsilonEqual(s3.measure(1000000, s3.P(0)), 0.29, 0.01));
//Pext = 0.1
s3.l = Wire2e(1, a, b, 0.1);
s3.update();
BOOST_CHECK (epsilonEqual(s3.measure(1000000, s3.P(0)), 0.93, 0.01));
QcaBond s4(Wire2e(3));
s4.Vext = 0;
s4.t = 1;
s4.td = 0;
s4.q = 0;
s4.epsilonr = QCA_NATURAL_EPSILON_R; // natural units
s4.lambdaD = 0;
s4.V0 = 1000;
//a=0.01, b=0.023, Pext=1
s4.l = Wire2e(3, 0.01, 0.023, 1);
s4.update();
BOOST_CHECK (epsilonEqual(s4.measure(1, s4.P(0)), 0.670243, 1E-5));
BOOST_CHECK (epsilonEqual(s4.measure(1, s4.P(1)), 0.462795, 1E-5));
BOOST_CHECK (epsilonEqual(s4.measure(1, s4.P(2)), 0.295182, 1E-5));
}
BOOST_AUTO_TEST_CASE ( test_construct_qca_fixed_charge_system )
{
QcaFixedCharge s1(WireNoDriver2e(1));
s1.constructBasis();
BOOST_CHECK (s1.basis.size() == 28);
BOOST_CHECK (s1.basis.getRanges().size() == 3);
QcaFixedCharge s2(WireNoDriver2e(2));
s2.constructBasis();
BOOST_CHECK (s2.basis.size() == 28*28);
BOOST_CHECK (s2.basis.getRanges().size() == 5);
#ifdef NDEBUG
QcaFixedCharge s3(WireNoDriver2e(3));
s3.constructBasis();
BOOST_CHECK (s3.basis.size() == 28*28*28);
BOOST_CHECK (s3.basis.getRanges().size() == 7);
#endif
QcaFixedCharge s4(WireNoDriver6e(1));
s4.constructBasis();
BOOST_CHECK (s4.basis.size() == 28);
QcaFixedCharge s5(WireNoDriver6e(2));
s5.constructBasis();
BOOST_CHECK (s5.basis.size() == 28*28);
}
BOOST_AUTO_TEST_CASE ( test_qca_fixed_charge_system_for_some_parameters )
{
double a,b,Pext;
//see tests/NotesAndTests.txt
QcaFixedCharge s1(Wire2e(1));
s1.Vext = 0;
Pext = 0;
s1.t = 1;
s1.td = 0.2;
a = 1.0/250.0;
b = 1.75*a;
s1.V0 = 10.0 / a;
Pext = 0;
s1.l = Wire2e(1, a, b, Pext);
s1.update();
BOOST_CHECK (epsilonEqual(s1.measure(1000, s1.N(0)), 2));
BOOST_CHECK (epsilonEqual(s1.measure(1000, s1.P(0)), 0));
Pext = 0.1;
s1.l = Wire2e(1, a, b, Pext);
s1.update();
BOOST_CHECK (epsilonEqual(s1.measure(1000, s1.P(0)), 0.895, 0.001));
QcaFixedCharge s2(Wire2e(2));
s2.Vext = 0;
Pext = 0;
s2.t = 1;
s2.td = 0.2;
a = 1.0/250.0;
b = 1.75*a;
s2.V0 = 10.0 / a;
Pext = 0;
s2.l = Wire2e(2, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000, s2.N(0)), 2));
BOOST_CHECK (epsilonEqual(s2.measure(1000, s2.N(1)), 2));
BOOST_CHECK (epsilonEqual(s2.measure(1000, s2.P(0)), 0));
BOOST_CHECK (epsilonEqual(s2.measure(1000, s2.P(1)), 0));
Pext = 0.01;
s2.l = Wire2e(2, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(0)), 0.662, 0.001));
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(1)), 0.013, 0.001));
Pext = 0.2;
s2.l = Wire2e(2, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(0)), 0.998, 0.001));
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(1)), 0.020, 0.001));
s2.Vext = 0;
Pext = 0;
s2.t = 1;
s2.td = 0;
a = 1.0/100.0;
b = 3*a;
s2.V0 = 10.0 / a;
Pext = 0.1;
s2.l = Wire2e(2, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(0)), 0.414, 0.001));
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(1)), 0.379, 0.001));
Pext = -0.8;
s2.l = Wire2e(2, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(0)), -0.944, 0.001));
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(1)), -0.850, 0.001));
QcaFixedCharge s3(Wire6e(1));
s3.Vext = 0;
Pext = 0;
s3.t = 1;
s3.td = 0.2;
a = 1.0/250.0;
b = 4*a;
s3.V0 = 10.0 / a;
Pext = 0;
s3.l = Wire6e(1, a, b, Pext);
s3.update();
BOOST_CHECK (epsilonEqual(s3.measure(1000, s3.N(0)), 6));
BOOST_CHECK (epsilonEqual(s3.measure(1000, s3.P(0)), 0));
Pext = 0.1;
s3.l = Wire6e(1, a, b, Pext);
s3.update();
BOOST_CHECK (s3.measure(1000, s3.P(0)) > 0.1);
BOOST_CHECK (epsilonEqual(s3.measure(1000, s3.P(0)), 0.213, 0.001));
QcaFixedCharge s4(Wire6e(2));
s4.Vext = 0;
Pext = 0;
s4.t = 1;
s4.td = 0.2;
a = 1.0/250.0;
b = 5*a;
s4.V0 = 10.0 / a;
Pext = 0;
s4.l = Wire6e(2, a, b, Pext);
s4.update();
BOOST_CHECK (epsilonEqual(s4.measure(1000, s4.N(0)), 6));
BOOST_CHECK (epsilonEqual(s4.measure(1000, s4.P(0)), 0, 10E-8));
BOOST_CHECK (epsilonEqual(s4.measure(1000, s4.P(1)), 0, 10E-8));
Pext = 0.1;
s4.l = Wire6e(2, a, b, Pext);
s4.update();
BOOST_CHECK (epsilonEqual(s4.measure(1000, s4.P(0)), 0.268, 0.001));
BOOST_CHECK (epsilonEqual(s4.measure(1000, s4.P(1)), 0.212, 0.001));
}
BOOST_AUTO_TEST_CASE ( test_construct_qca_grandcanonical_system )
{
QcaGrandCanonical s1(WireNoDriver2e(1));
s1.constructBasis();
BOOST_CHECK (s1.basis.size() == 256);
BOOST_CHECK (s1.basis.getRanges().size() == 1+2+3+4+5+4+3+2+1);
QcaGrandCanonical s2(WireNoDriver2e(2));
s2.constructBasis();
BOOST_CHECK (s2.basis.size() == 256*256);
}
BOOST_AUTO_TEST_CASE ( test_diagonalization_of_qca_grand_canonical_system )
{
QcaGrandCanonical s1(WireNoDriver2e(1));
s1.constructBasis();
s1.H.construct();
s1.H.diagonalizeNoSymmetries();
DVector ev1_ = s1.energies();
std::vector<double> ev1(ev1_.size());
for (int i=0; i<ev1_.size(); i++)
ev1[i] = ev1_(i);
std::sort(ev1.begin(), ev1.end());
s1.H.diagonalizeUsingSymmetries();
DVector ev2_ = s1.energies();
std::vector<double> ev2(ev2_.size());
for (int i=0; i<ev2_.size(); i++)
ev2[i] = ev2_(i);
std::sort(ev2.begin(), ev2.end());
s1.H.diagonalizeUsingSymmetriesBySectors();
DVector ev3_ = s1.energies();
std::vector<double> ev3(ev3_.size());
for (int i=0; i<ev3_.size(); i++)
ev3[i] = ev3_(i);
std::sort(ev3.begin(), ev3.end());
BOOST_CHECK (ev1.size() == ev2.size());
BOOST_CHECK (ev1.size() == ev3.size());
for (size_t i=0; i<ev1.size(); i++)
{
BOOST_CHECK (epsilonEqual(ev1[i], ev2[i]));
BOOST_CHECK (epsilonEqual(ev1[i], ev3[i]));
}
QcaGrandCanonical s2(WireNoDriver2e(2));
s2.constructBasis();
s2.H.construct();
/*
* useful output
*/
//const std::vector<Range>& rs = s2.basis.getRanges();
//std::cerr << "For the two plaquet grand canonical QCA system we have "
// << rs.size() << " ranges." << std::endl;
//for (size_t i=0; i<rs.size(); i++)
// std::cerr << " Size of Range " << i << ": " << rs[i].b-rs[i].a << std::endl;
//std::cerr << std::endl;
/*
* doesn't work, because the dense matrix gets too big
*/
//s2.H.diagonalizeNoSymmetries();
/*
* this takes a _long_ time, but works
*/
//s2.H.diagonalizeUsingSymmetries();
//BOOST_CHECK (s2.H.eigenvalues.size() == 256*256);
}
BOOST_AUTO_TEST_CASE ( simple_sanity_checks_for_qca_grand_canonical_system )
{
double a, b, Pext;
QcaGrandCanonical s1(Wire2e(1));
s1.Vext = 0;
Pext = 0;
s1.t = 1;
s1.td = 0;
a = 1.0/160.0;
b = 3*a;
s1.V0 = 1000;
s1.mu = 300;
Pext = 0;
s1.l = Wire2e(1, a, b, Pext);
s1.update();
BOOST_CHECK (epsilonEqual(s1.measure(1000000, s1.P(0)), 0));
Pext = 0.1;
s1.l = Wire2e(1, a, b, Pext);
s1.update();
BOOST_CHECK (epsilonEqual(s1.measure(1000000, s1.N(0)), 2));
double P = s1.measure(100000, s1.P(0));
BOOST_CHECK (P > 0.1 && P < 1);
QcaGrandCanonical s2(Wire6e(1));
s2.Vext = 0;
Pext = 0;
s2.t = 1;
s2.td = 0;
a = 1.0/160.0;
b = 4*a;
s2.V0 = 1000;
s2.mu = 1800;
Pext = 0;
s2.l = Wire6e(1, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.P(0)), 0));
Pext = 1;
s2.l = Wire6e(1, a, b, Pext);
s2.update();
BOOST_CHECK (epsilonEqual(s2.measure(1000000, s2.N(0)), 6));
P = s2.measure(100000, s2.P(0));
BOOST_CHECK (P > 0.1 && P < 1);
}
BOOST_AUTO_TEST_CASE ( compare_performance_qca_fixed_charge_with_and_without_using_symmetries )
{
std::clock_t startCPUTime, endCPUTime;
double cpuTime = 0;
startCPUTime = std::clock();
QcaFixedCharge s(Wire2e(2));
s.constructBasis();
s.H.construct();
endCPUTime = std::clock();
cpuTime = static_cast<double>(endCPUTime-startCPUTime)/CLOCKS_PER_SEC;
std::cerr << "Time for construction of two plaquet QCA quarterfilled system: "
<< cpuTime << "s" << std::endl;
startCPUTime = std::clock();
s.H.diagonalizeNoSymmetries();
endCPUTime = std::clock();
cpuTime = static_cast<double>(endCPUTime-startCPUTime)/CLOCKS_PER_SEC;
std::cerr << "Time for diagonalizeNoSymmetries of two plaquet QCA quarterfilled system: "
<< cpuTime << "s" << std::endl;
startCPUTime = std::clock();
s.H.diagonalizeUsingSymmetries();
endCPUTime = std::clock();
cpuTime = static_cast<double>(endCPUTime-startCPUTime)/CLOCKS_PER_SEC;
std::cerr << "Time for diagonalizeUsingSymmetries of two plaquet QCA quarterfilled system: "
<< cpuTime << "s" << std::endl;
startCPUTime = std::clock();
s.H.diagonalizeUsingSymmetriesBySectors();
endCPUTime = std::clock();
cpuTime = static_cast<double>(endCPUTime-startCPUTime)/CLOCKS_PER_SEC;
std::cerr << "Time for diagonalizeUsingSymmetriesBySectors of two plaquet QCA quarterfilled system: "
<< cpuTime << "s" << std::endl;
}
BOOST_AUTO_TEST_CASE ( test_scaling_of_parameters_for_grand_canonical_system )
{
double a, b;
QcaGrandCanonical s1(WireNoDriver2e(1));
s1.Vext = 0;
s1.t = 1;
s1.td = 0;
a = 1.0/160.0;
b = 3*a;
s1.V0 = 1000;
s1.mu = 300;
s1.q = 0;
s1.l = WireNoDriver2e(1, a, b);
s1.update();
double N1 = s1.measure(0.1, s1.N(0));
double P1 = s1.measure(0.1, s1.P(0));
QcaGrandCanonical s2(WireNoDriver2e(1));
s2.Vext = 0;
s2.t = 1 * 10;
s2.td = 0;
a = 1.0/160.0 * 1.0/10.0;
b = 3*a;
s2.V0 = 1000 * 10;
s2.mu = 300 * 10;
s2.q = 0;
s2.l = WireNoDriver2e(1, a, b);
s2.update();
double N2 = s2.measure(0.1 * 1.0/10.0, s2.N(0));
double P2 = s2.measure(0.1 * 1.0/10.0, s2.P(0));
BOOST_CHECK (epsilonEqual(N1, N2));
BOOST_CHECK (epsilonEqual(P1, P2));
QcaGrandCanonical s3(WireNoDriver2e(1));
s3.Vext = 1;
s3.t = 1;
s3.td = 0;
a = 1.0/160.0;
b = 3*a;
s3.V0 = 1000;
s3.mu = 300;
s3.q = 0;
s3.l = WireNoDriver2e(1, a, b);
s3.update();
double N3 = s3.measure(0.1, s3.N(0));
double P3 = s3.measure(0.1, s3.P(0));
QcaGrandCanonical s4(WireNoDriver2e(1));
s4.Vext = 1 * 1000;
s4.t = 1 * 1000;
s4.td = 0;
a = 1.0/160.0 * 1.0/1000.0;
b = 3*a;
s4.V0 = 1000 * 1000;
s4.mu = 300 * 1000;
s4.q = 0;
s4.l = WireNoDriver2e(1, a, b);
s4.update();
double N4 = s4.measure(0.1 * 1.0/1000.0, s4.N(0));
double P4 = s4.measure(0.1 * 1.0/1000.0, s4.P(0));
BOOST_CHECK (epsilonEqual(N3, N4));
BOOST_CHECK (epsilonEqual(P3, P4));
}
BOOST_AUTO_TEST_CASE ( test_compensation_charge )
{
double a, b, Pext;
/*
* Grand canonical, one plaquet: Should be four electrons per plaquet at
* mu = 0.
*/
QcaGrandCanonical s1(WireNoDriver2e(1));
s1.Vext = 0;
s1.t = 1;
s1.td = 0;
a = 1.0/160.0;
b = 3*a;
s1.V0 = 0;
s1.mu = 0;
s1.q = 1;
s1.l = WireNoDriver2e(1, a, b);
s1.update();
BOOST_CHECK (epsilonEqual(s1.measure(10000, s1.N(0)), 4));
/*
* Fixed, two plaquets: For the case that doubly occupied states are
* completely gapped out, the 2e per plaquet system without compensation
* charges and the 6e per plaquet system with compensation charges should
* behave identical.
*/
QcaFixedCharge s2(WireNoDriver2e(2));
s2.Vext = 0.1;
s2.t = 1;
s2.td = 0;
a = 1.0/100.0;
b = 2*a;
s2.V0 = 10000;
s2.mu = 0;
s2.q = 0;
s2.l = WireNoDriver2e(2, a, b);
s2.update();
double P21 = s2.measure(10, s2.P(0));
double P22 = s2.measure(10, s2.P(1));
QcaFixedCharge s3(WireNoDriver6e(2));
s3.Vext = 0.1;
s3.t = 1;
s3.td = 0;
a = 1.0/100.0;
b = 2*a;
s3.V0 = 10000;
s3.mu = 0;
s3.q = 1;
s3.l = WireNoDriver6e(2, a, b);
s3.update();
double P31 = s3.measure(10, s3.P(0));
double P32 = s3.measure(10, s3.P(1));
//std::cerr << "P21 = " << P21 << ", P22 = " << P22 << std::endl;
//std::cerr << "P31 = " << P31 << ", P32 = " << P32 << std::endl;
BOOST_CHECK (epsilonEqual(P21, P31));
BOOST_CHECK (epsilonEqual(P22, P32));
/*
* Grand canonical, one plaquet: The two electron dead plaquet system
* without compensation charge should be the same as the six electron dead
* plaquet system with compensation charge, provided we set the chemical
* potential correctly.
*/
QcaGrandCanonical s4(Wire6e(1));
s4.Vext = 0;
Pext = 1;
s4.t = 1;
s4.td = 0;
a = 1.0/100.0;
b = 4*a;
s4.V0 = 1000;
s4.mu = 1200;
s4.q = 1;
s4.l = Wire6e(1, a, b, Pext);
s4.update();
double P41 = s4.measure(10, s4.P(0));
QcaGrandCanonical s5(Wire2e(1));
s5.Vext = 0;
Pext = 1;
s5.t = 1;
s5.td = 0;
a = 1.0/100.0;
b = 4*a;
s5.V0 = 1000;
s5.mu = 200; //1000 less than s4.mu (because V0=1000)
s5.q = 0;
s5.l = Wire2e(1, a, b, Pext);
s5.update();
double P51 = s5.measure(10, s5.P(0));
//std::cerr << "P41 = " << P41 << ", P51 = " << P51 << std::endl;
BOOST_CHECK (epsilonEqual(P41, P51));
/*
* Fixed, two plaquets: The 2e and 6e dead plaquet systems should be
* equivalent.
*/
QcaFixedCharge s6(Wire2e(2));
s6.Vext = 0;
Pext = 1;
s6.t = 1;
s6.td = 0;
a = 1.0/100.0;
b = 4*a;
s6.V0 = 1000;
s6.mu = 0;
s6.q = 0;
s6.l = Wire2e(2, a, b, Pext);
s6.update();
double P61 = s6.measure(10, s6.P(0));
double P62 = s6.measure(10, s6.P(1));
QcaFixedCharge s7(Wire6e(2));
s7.Vext = 0;
Pext = 1;
s7.t = 1;
s7.td = 0;
a = 1.0/100.0;
b = 4*a;
s7.V0 = 1000;
s7.mu = 0;
s7.q = 1;
s7.l = Wire6e(2, a, b, Pext);
s7.update();
double P71 = s7.measure(10, s7.P(0));
double P72 = s7.measure(10, s7.P(1));
//std::cerr << "P61 = " << P61 << ", P62 = " << P62 << std::endl;
//std::cerr << "P71 = " << P71 << ", P72 = " << P72 << std::endl;
BOOST_CHECK (epsilonEqual(P61, P71));
BOOST_CHECK (epsilonEqual(P62, P72));
}
BOOST_AUTO_TEST_CASE ( compare_polarization_and_polarization2 )
{
double a, b, Pext;
QcaGrandCanonical s1(Wire6e(1));
s1.Vext = 0;
Pext = 1;
s1.t = 1;
s1.td = 0;
a = 1.0/100.0;
b = 4*a;
s1.V0 = 1000;
s1.mu = 1200;
s1.q = 1;
s1.l = Wire6e(1, a, b, Pext);
s1.update();
double P11 = s1.measure(10, s1.P(0));
double P12 = s1.measurePolarization2(10, 0);
//std::cerr << "P11 = " << P11 << ", P12 = " << P12 << std::endl;
BOOST_CHECK (epsilonEqual(s1.measure(10, s1.N(0)), 6));
BOOST_CHECK (epsilonEqual(P11, P12, 1e-5));
QcaGrandCanonical s2(Wire6e(1));
s2.Vext = 0;
Pext = 1;
s2.t = 1;
s2.td = 0;
a = 1.0/100.0;
b = 4*a;
s2.V0 = 10;
s2.mu = 200;
s2.q = 1;
s2.l = Wire6e(1, a, b, Pext);
s2.update();
double P21 = s2.measure(10, s2.P(0));
double P22 = s2.measurePolarization2(10, 0);
//std::cerr << "P21 = " << P21 << ", P22 = " << P22 << std::endl;
BOOST_CHECK (epsilonEqual(s2.measure(10, s2.N(0)), 6));
BOOST_CHECK (P21 > 0.9);
BOOST_CHECK (P22 < 0.1);
QcaFixedCharge s3(Wire6e(2));
s3.Vext = 0;
Pext = 1;
s3.t = 1;
s3.td = 0;
a = 1.0/100.0;
b = 4*a;
s3.V0 = 1000;
s3.mu = 0;
s3.q = 1;
s3.l = Wire6e(2, a, b, Pext);
s3.update();
double P311 = s3.measure(10, s3.P(0));
double P312 = s3.measure(10, s3.P(1));
double P321= s3.measurePolarization2(10, 0);
double P322= s3.measurePolarization2(10, 1);
BOOST_CHECK (epsilonEqual(P311, P321, 1e-5));
BOOST_CHECK (epsilonEqual(P312, P322, 1e-5));
QcaFixedCharge s4(Wire6e(2));
s4.Vext = 0;
Pext = 1;
s4.t = 1;
s4.td = 0;
a = 1.0/100.0;
b = 4*a;
s4.V0 = 10;
s4.mu = 0;
s4.q = 1;
s4.l = Wire6e(2, a, b, Pext);
s4.update();
double P411 = s4.measure(10, s4.P(0));
double P412 = s4.measure(10, s4.P(1));
double P421= s4.measurePolarization2(10, 0);
double P422= s4.measurePolarization2(10, 1);
BOOST_CHECK (std::fabs(P411) > 0.9);
BOOST_CHECK (std::fabs(P412) > 0.9);
BOOST_CHECK (std::fabs(P421) < 0.1);
BOOST_CHECK (std::fabs(P422) < 0.1);
}
BOOST_AUTO_TEST_CASE ( test_basic_layouts )
{
Layout l1;
l1.addSite(0,0)
.addSite(0,1)
.addSite(1,1)
.addSite(1,0)
.addCharge(-1,1,1);
BOOST_CHECK (l1.r(0,1) == 1);
BOOST_CHECK (l1.r(1,3) == std::sqrt(2));
BOOST_CHECK (l1.r_charge_dot(0,3) == std::sqrt(5));
Layout l2;
l2.addCell(0,0,0.2)
.addCell(0,2,0.2)
.addDriverCell(1,0,0.2,1)
.addSite(1,1)
.addCharge(0,-1,0.5);
BOOST_CHECK(epsilonEqual(l2.r(0,3), 0.2));
BOOST_CHECK(epsilonEqual(l2.r(4,6), std::sqrt(0.2*0.2+0.2*0.2)));
BOOST_CHECK(epsilonEqual(l2.r(0,4), 2));
BOOST_CHECK(epsilonEqual(l2.r(1,7), std::sqrt(1.8*1.8+0.2*0.2)));
BOOST_CHECK(epsilonEqual(l2.r_charge_dot(0,0), 1));
BOOST_CHECK(epsilonEqual(l2.r_charge_dot(2,1), 1.2));
BOOST_CHECK(epsilonEqual(l2.r(0,8), std::sqrt(2)));
BOOST_CHECK(epsilonEqual(l2.r(6,8), std::sqrt(1.2*1.2+0.8*0.8)));
BOOST_CHECK(epsilonEqual(l2.r_charge_dot(4,3), std::sqrt(1+0.2*0.2)));
BOOST_CHECK(l2.N_sites() == 9);
BOOST_CHECK(l2.N_charges() == 5);
Layout l3;
l3.addWire(10,10, 4, 0.2, 0.4, 0.7);
BOOST_CHECK(l3.N_sites() == 16);
BOOST_CHECK(l3.N_charges() == 4);
BOOST_CHECK(epsilonEqual(
0.5*(l3.charge(0)+l3.charge(2)-l3.charge(1)-l3.charge(3)),
0.7
));
BOOST_CHECK(epsilonEqual(
l3.r(4,14),
std::sqrt((3*0.2+2*0.4)*(3*0.2+2*0.4)+0.2*0.2)
));
BOOST_CHECK(epsilonEqual(
l3.r_charge_dot(0,0),
0.2+0.4
));
BOOST_CHECK(epsilonEqual(
l3.r_charge_dot(2,4),
std::sqrt((2*0.4+1*0.2)*(2*0.4+1*0.2)+0.2*0.2)
));
Layout l4(epc6);
std::vector<double> bs;
bs.push_back(0.4);
bs.push_back(0.4);
bs.push_back(0.4);
bs.push_back(0.4);
l4.addNonuniformWire(3.2,3.2, 4, 0.2, bs, -0.2);
BOOST_CHECK(l4.N_sites() == 16);
BOOST_CHECK(l4.N_charges() == 4);
BOOST_CHECK(epsilonEqual(
0.5*(l4.charge(0)+l4.charge(2)-l4.charge(1)-l4.charge(3)),
-0.2
));
BOOST_CHECK(epsilonEqual(
l4.r(4,14),
std::sqrt((3*0.2+2*0.4)*(3*0.2+2*0.4)+0.2*0.2)
));
BOOST_CHECK(epsilonEqual(
l4.r_charge_dot(0,0),
0.2+0.4
));
BOOST_CHECK(epsilonEqual(
l4.r_charge_dot(2,4),
std::sqrt((2*0.4+1*0.2)*(2*0.4+1*0.2)+0.2*0.2)
));
Layout l5;
bs.clear();
bs.push_back(1);
bs.push_back(1);
bs.push_back(1.2);
l5.addNonuniformWire(0,0, 3, 0.1, bs, 0);
BOOST_CHECK(epsilonEqual(
l5.r_charge_dot(0,0),
1.1
));
BOOST_CHECK(epsilonEqual(
l5.r(7,8),
1.2
));
BOOST_CHECK(epsilonEqual(
l5.r(0,9),
std::sqrt((2*0.1+1+1.2)*(2*0.1+1+1.2)+0.1*0.1)
));
Layout l6(epc6);
l6.addDriverCell(0,0, 1, 0.3);
BOOST_CHECK(epsilonEqual(
0.5*(l6.charge(0)+l6.charge(2)-l6.charge(1)-l6.charge(3)),
0.3
));
Layout l7(epc6);
l7.addDriverCell(0,0, 1, -0.12);
BOOST_CHECK(epsilonEqual(
0.5*(l7.charge(0)+l7.charge(2)-l7.charge(1)-l7.charge(3)),
-0.12
));
}
BOOST_AUTO_TEST_CASE ( reuse_same_system_multiple_times_with_different_layouts )
{
// This test case also documents the new preferred usage of the QCA classes.
// note: default is natural / dimensionless units
QcaBond s1;
s1.l = Wire2e(2, 0.01, 0.02, 1);
s1.beta = 1;
s1.update();
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),
0.863919,
1E-5
));
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(1),
0.603095,
1E-5
));
// for changed beta, s1.update() is not necessary
s1.beta = 2;
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),
0.986214,
1E-5
));
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(1),
0.813721,
1E-5
));
// change layout, for example, inter-cell spacing
s1.l = Wire2e(2, 0.02, 0.02, 1);
s1.update();
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),
0.978439,
1E-5
));
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(1),
0.00399499,
1E-5
));
// change layout completely: different number of cells
s1.l = Wire2e(3, 0.03, 0.06, 1);
s1.update();
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),
0.668657,
1E-5
));
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(1),
0.455502,
1E-5
));
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(2),
0.115793,
1E-5
));
// again, change layout completely
s1.l.wire2e(1, 0.01, 0.03, 0.4);
s1.update();
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),
0.234819,
1E-5
));
// test fixed charge system as well
QcaFixedCharge s2;
s2.l = Wire2e(2, 0.01, 0.02, 0.1);
s2.V0 = 1000;
s2.beta = 100;
s2.update();
BOOST_CHECK (epsilonEqual(
s2.measurePolarization(0),
0.940904,
1E-5
));
BOOST_CHECK (epsilonEqual(
s2.measurePolarization(1),
0.765352,
1E-5
));
// chage to 6 electrons per cell instead of two, and also different number
// of cells
s2.l.wire6e(1, 0.01, 0.04, 0.1);
s2.update();
BOOST_CHECK (epsilonEqual(
s2.measurePolarization(0),
0.0347185,
1E-5
));
// now two cells instead of one cell
s2.l = Wire6e(2, 0.01, 0.04, 0.1);
s2.update();
BOOST_CHECK (epsilonEqual(
s2.measurePolarization(0),
0.0718588,
1E-5
));
BOOST_CHECK (epsilonEqual(
s2.measurePolarization(1),
0.00265602,
1E-5
));
}
BOOST_AUTO_TEST_CASE ( limits_of_nonuniform_wire )
{
// A non-uniform with uniform inter-cell spacing is just a uniform wire
std::vector<double> bs1;
bs1.push_back(0.02);
bs1.push_back(0.02);
bs1.push_back(0.02);
QcaBond s1;
s1.l.nonuniformWire2e(3, 0.01, bs1, 1);
s1.beta = 1;
s1.update();
QcaBond s2;
s2.l.wire2e(3, 0.01, 0.02, 1);
s2.beta = 1;
s2.update();
//std::cerr
// << s1.measurePolarization(0) << " "
// << s1.measurePolarization(1) << " "
// << s1.measurePolarization(2) << std::endl;
BOOST_CHECK (epsilonEqual(
s1.measurePolarization(0),