void SIAM::get_fermi()
{
#pragma omp parallel for
for (int i=0; i<N; i++)
{ //printf("tid: %d i: %d\n",omp_get_thread_num(),i);
r->fermi[i] = get_fermi(i);
}
}
void SIAM::InitImpurity(double U, double T, double epsilon)
{
//printf("SIAM Initialize: epsilon = %f",epsilon);
this->epsilon = epsilon;
this->U = U;
this->T = T;
for (int i=0; i<N; i++)
fermi[i] = get_fermi(i);
}
void SIAM::PrepareArrays()
{
fermi = new double[N];
G0 = new complex<double>[N];
Ap = new double[N];
Am = new double[N];
P1 = new double[N];
P2 = new double[N];
SOCSigma = new complex<double>[N];
Sigma = new complex<double>[N];
G = new complex<double>[N];
for (int i=0; i<N; i++)
fermi[i] = get_fermi(i);
Initialized = true;
}
bool SIAM::Run_CHM(Result* r) //output
{
this->r = r;
N = r->grid->get_N();
grid = r->grid;
get_fermi();
Clipped = false;
epsilon = 0;
if (r->n==0.5) HalfFilling = true;
else HalfFilling = false;
printf(" ------- SIAM for CHM: n=%.3f, U=%.3f, T=%.3f, epsilon=%.3f -------\n", r->n, U, T, epsilon);
if (HalfFilling)
{
r->mu = 0.5*U;
mu0 = 0.0;
MPT_B = 0.0;
MPT_B0 = 0.0;
SymmetricCase = true;
}
//------initial guess---------//
complex<double>* V = new complex<double>[1];
V[0] = mu0; //initial guess is always the last mu0. in first DMFT iteration it is 0
//---------------------------//
printf(" MPT: B = %fe, B0 = %fe\n", MPT_B, MPT_B0);
//----------------- CALCULATION ----------------------//
if (HalfFilling)//and (SymmetricCase))
get_G0();
else
UseBroyden<SIAM>(1, MAX_ITS, Accr, &SIAM::get_G0, this, V);
printf(" mu0 = %f\n", mu0);
get_As();
get_Ps();
get_SOCSigma();
V[0] = r->mu;
if (HalfFilling)//and (SymmetricCase))
{ if (isBethe)
{
get_Sigma();
get_G();
}
else
get_G_CHM();
}
else
{ if (isBethe)
UseBroyden<SIAM>(1, MAX_ITS, Accr, &SIAM::get_G, this, V);
else
UseBroyden<SIAM>(1, MAX_ITS, Accr, &SIAM::get_G_CHM, this, V);
}
MPT_B = get_MPT_B();
MPT_B0 = get_MPT_B0();
printf(" mu = %f\n", r->mu);
delete [] V;
//-----------------------------------------------------//
//output spectral weight if optioned
if (CheckSpectralWeight)
{
printf(" n0: %.6f\n", get_n(r->G0));
printf(" n: %.6f\n", get_n(r->G));
}
// fill in DOS
#pragma omp parallel for
for (int i=0; i<N; i++)
r->DOS[i] = - imag(r->G[i]) / pi;
r->mu0 = mu0;
return false;
}
bool SIAM::Run(Result* r) //output
{
this->r = r;
N = r->grid->get_N();
grid = r->grid;
get_fermi();
Clipped = false;
if ((r->mu==0)&&(epsilon==-U/2.0))
SymmetricCase = true;
else
SymmetricCase = false;
printf(" -------%s SIAM: mu=%.3f, U=%.3f, T=%.3f, epsilon=%.3f -------\n", (SymmetricCase) ? "Symmetric" : "Asymmetric", r->mu, U, T, epsilon);
//----- initial guess ------//
r->n = 0.5;
mu0 = r->mu0;
if ((!SymmetricCase)and(UseMPT_Bs))
MPT_B = epsilon;
else
MPT_B = 0.0;
complex<double>* V = new complex<double>[2];
V[0] = mu0;
V[1] = MPT_B;
//---------------------------//
//------ SOLVE SIAM ---------//
double mu0inits [] = {0.0, 1.0, -1.0, -0.8, 2.0, 1.5, -1.5, 2.5, -2.5,
-2.0, 0.05, 0.8, 0.1, -0.1, 0.3, -0.3, 0.5, -0.5, -0.05,
0.4, -0.4, 0.6, -0.6, 2.3, -2.3, 2.8, -2.8, 1.8, -1.8
};
if (SymmetricCase)
//mu0 and n are known => there's no solving of system of equations
SolveSiam(V);
else
{ int c = 0;
while ( UseBroyden<SIAM>(2, MAX_ITS, Accr, &SIAM::SolveSiam, this, V) != 1 )
{ c++;
if ( c > sizeof(mu0inits)/sizeof(double) - 1 )
{
printf("\n\n\n\n==== ERROR ====: SIAM Failed to converge!!!\n\n\n\n");
return true;
}
V[0] = mu0inits[c];
V[1] = MPT_B;
printf("==================== ====================== ========== TRYING new mu0 int!!! c = %d, mu0init = %f\n\n\n",c, mu0inits[c]);
};
//use broyden to solve system of two equations
}
delete [] V;
//----------------------------//
//output spectral weight if optioned
if (CheckSpectralWeight)
{
printf(" Spectral weight G: %fe\n", -imag(TrapezIntegralMP(N, r->G, r->omega))/pi);
printf(" Spectral weight G0: %fe\n", -imag(TrapezIntegralMP(N, r->G0, r->omega))/pi);
}
r->mu0 = mu0;
return Clipped;
}
