void test2() {
std::cout << "newSlaterTest test 2" << std::endl;
double errorThreshold = 1e-5;
int dim = 2;
int nParticles = 6;
double alpha = 0.987;
double w = 1.0;
long idum = -1;
int cycles = 1000;
mat rInit = randu(nParticles, dim);
mat rNew = rInit;
//--------------------------------------------------------------------------
// Analytic
Orbital *orbital = new QDOrbital(dim, alpha, w);
Slater *slater = new Slater(dim, nParticles, orbital);
slater->setPosition(rInit, 0);
slater->init();
slater->acceptPosition();
//--------------------------------------------------------------------------
// Moving one particle
for (int n = 0; n < cycles; n++) {
for (int i = 0; i < nParticles; i++) {
for (int d = 0; d < dim; d++)
rNew(i, d) = 2 * (ran3(&idum) - 0.5);
slater->setPosition(rNew, i);
slater->updateMatrix();
slater->updateInverse();
slater->acceptPosition();
// Sum over Laplace elements
double laplace = 0;
double laplaceNumeric = 0;
for (int j = 0; j < nParticles; j++) {
laplace += slater->getLaplacian(j);
laplaceNumeric += slater->getLaplacianNumerical(j);
}
if (abs(laplace - laplaceNumeric) > errorThreshold)
std::cout << "%TEST_FAILED% time=0 testname=test2 (newSlaterTest) message=Analytic solution not matching numeric." << endl
<< "Differeance = " << abs(laplace - laplaceNumeric) << " "
<< "\t laplace = " << laplace << " "
<< "\t laplaceNumeric = " << laplaceNumeric << " "
<< std::endl;
}
}
}
void testingInverse() {
std::cout << "newSlaterTest test 1" << std::endl;
double errorThreshold = 1e-4;
int dim = 2;
int nParticles = 12;
double alpha = 0.987;
double w = 1.0;
long idum = -1;
int cycles = 20;
mat rInit = randu(nParticles, dim);
mat rNew = rInit;
mat rOld = rInit;
//--------------------------------------------------------------------------
// Analytic
Orbital *orbital = new QDOrbital(dim, alpha, w);
Slater *slater = new Slater(dim, nParticles, orbital);
slater->setPosition(rInit, 0);
slater->init();
slater->acceptPosition();
//--------------------------------------------------------------------------
// Numeric
Orbital *orbitalNumeric = new QDOrbital(dim, alpha, w);
Slater *slaterNumeric = new Slater(dim, nParticles, orbitalNumeric);
slaterNumeric->setPosition(rInit, 0);
slaterNumeric->init();
slaterNumeric->acceptPosition();
//--------------------------------------------------------------------------
// Moving one particle
for (int n = 0; n < cycles; n++) {
for (int i = 0; i < nParticles; i++) {
for (int d = 0; d < dim; d++)
rNew(i, d) = 2 * (ran3(&idum) - 0.5);
// Updating analytic
slater->setPosition(rNew, i);
slater->updateMatrix();
// Updating numeric
slaterNumeric->setPosition(rNew, i);
slaterNumeric->updateMatrix();
// 50 percent chance of acceptance
if (ran3(&idum) >= 0.5) {
slater->updateInverse();
slater->acceptPosition();
slaterNumeric->updateInverseNumeric();
slaterNumeric->acceptPosition();
for (int d = 0; d < dim; d++)
rOld(i, d) = rNew(i, d);
} else {
slater->rejectPosition();
slaterNumeric->rejectPosition();
for (int d = 0; d < dim; d++)
rNew(i, d) = rOld(i, d);
}
mat DpInv = slater->DpInv;
mat DmInv = slater->DmInv;
mat Dp = slater->Dp;
mat Dm = slater->Dm;
mat DpInvNumeric = slaterNumeric->DpInv;
mat DmInvNumeric = slaterNumeric->DmInv;
// Printing difference
if (abs(det(DpInv * Dp) - 1) > errorThreshold)
std::cout << "%TEST_FAILED% time=0 testname=test2 (newSlaterTest) message=Analytic solution not matching numeric. " << endl
<< DpInv * Dp << std::endl;
}
}
}
