WavefunctionData::WavefunctionData(SimulationData &sim_data) {
this->psi = (MKL_Complex16*)mkl_malloc(sim_data.num_points * sizeof(MKL_Complex16), 64);
this->psi_old = (MKL_Complex16*)mkl_malloc(sim_data.num_points * sizeof(MKL_Complex16), 64);
this->psi_new = (MKL_Complex16*)mkl_malloc(sim_data.num_points * sizeof(MKL_Complex16), 64);
this->conj_psi = (MKL_Complex16*)mkl_malloc(sim_data.num_points * sizeof(MKL_Complex16), 64);
this->psi_tf = (double*)mkl_malloc(sim_data.num_points * sizeof(double), 64);
this->psi_abs2 = (double*)mkl_malloc(sim_data.num_points * sizeof(double), 64);
this->wavefunction_norm = 1;
double expval;
#pragma omp parallel for private(expval)
for (int i = 0; i < sim_data.num_points; ++i) {
expval = exp(-0.05 * pow(sim_data.x[i], 2.0));
this->psi[i].real = expval;
this->psi[i].imag = 0;
this->psi_old[i].real = expval;
this->psi_old[i].imag = 0;
this->psi_new[i].real = 0;
this->psi_new[i].imag = 0;
this->conj_psi[i].real = 0;
this->conj_psi[i].imag = 0;
this->psi_abs2[i] = 0;
this->psi_tf[i] = 0;
}
calc_norm(sim_data, this->psi);
normalize_wf(sim_data, this->psi);
vzAbs(sim_data.num_points, this->psi, this->psi_abs2);
vdMul(sim_data.num_points, this->psi_abs2, this->psi_abs2, this->psi_abs2);
save_data(this->psi_abs2, sim_data, "init_state.bin");
}
//vzAbs Computation of the absolute value of vector elements
void klVSLAbs(klVector< complex<double > >& v ,klVector<double>& ans)
{
vmlSetMode( VML_LA | VML_FTZDAZ_ON | VML_ERRMODE_ERRNO );
const __int64_t n = v.getColumns();
vzAbs( n, v.getMemory(),ans.getMemory());
}
void WavefunctionData::calc_norm(SimulationData &sim_data, MKL_Complex16 *wf) {
vzAbs(sim_data.num_points, wf, this->psi_abs2);
vdMul(sim_data.num_points, this->psi_abs2, this->psi_abs2, this->psi_abs2);
double sum = 0;
#pragma omp parallel for reduction(+:sum)
for (int i = 0; i < sim_data.num_points; ++i) {
sum += this->psi_abs2[i];
}
this->wavefunction_norm = sum;
}
