void SIAM::get_G0(complex<double>* V)
{
mu0 = real(V[0]);
get_G0();
V[0] = mu0 + get_n(G0) - n;
}
void IASIAM::get_G0(complex<double>* V)
{
mu0 = real(V[0]);
get_G0();
r->n0 = get_n(r->G0);
V[0] = mu0 + r->n0 - r->n;
printf("get_G0: V[0] = %.5f\n",real(V[0]));
}
void SIAM::SolveSiam(complex<double>* V)
{
mu0 = real(V[0]);
MPT_B = real(V[1]);
//--------------------//
get_G0();
n = get_n(G0);
MPT_B0 = get_MPT_B0();
get_As();
get_Ps();
get_SOCSigma();
get_Sigma();
get_G();
//--------------------//
V[0] = mu0 + (get_n(G) - n); //we need to satisfy (get_n(G) == n) and
V[1] = get_MPT_B(); // (MPT_B == get_MPT_B())
}
void IASIAM::SolveSiam(complex<double>* V)
{
mu0 = real(V[0]);
//--------------------//
//printf("IASIAM: about to get G0\n");
get_G0();
//printf("IASIAM: about to get n\n");
r->n0 = get_n(r->G0);
r->n = r->n0;
//printf("IASIAM: about to get n\n");
fft->FtoT(r->G0, r->G0_tau);
get_SOCSigma_tau();
fft->TtoF(r->SOCSigma_tau, r->SOCSigma);
get_G();
r->n = get_n(r->G);
//--------------------//
V[0] = mu0 + (r->n - r->n0); //we need to satisfy (get_n(G) == n) and
}
bool SIAM::Run_CHM(double n, complex<double>* Delta, //input
complex<double>* G_out, complex<double>* Sigma_out, double &mu_out) //output
{
if (!Initialized) exit(1);
Clipped = false;
for (int i=0; i<N; i++) if (ClipOff(Delta[i])) Clipped = true;
if (Clipped) printf(" !!! Clipping Delta !!!\n");
this->n = n;
this->Delta = Delta;
//PrintFunc("DeltaSiam",N,Delta,omega);
this->epsilon = 0;
if (n==0.5) HalfFilling = true;
else HalfFilling = false;
printf(" ------- SIAM for CHM: n=%.3f, U=%.3f, T=%.3f, epsilon=%.3f -------\n", n, U, T, epsilon);
if (HalfFilling)
{
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);
printf("Integral G0: %.6f\n",imag(TrapezIntegral(N,G0,omega)));
get_As();
get_Ps();
get_SOCSigma();
V[0] = mu;
if (HalfFilling)//and (SymmetricCase))
{ if (IsBethe)
{ get_Sigma();
get_G(); //get_G() !!!! samo proba
// printf(" Integral G = %.6f\n",imag(TrapezIntegral(N,G,omega)));
}
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", mu);
delete [] V;
//-----------------------------------------------------//
//output spectral weight if optioned
if (CheckSpectralWeight)
{
printf(" Spectral weight G: %fe\n", -imag(TrapezIntegral(N,G,omega))/pi);
printf(" Spectral weight G0: %fe\n", -imag(TrapezIntegral(N,G0,omega))/pi);
}
//-------- OUTPUT ---------//
for (int i=0; i<N; i++)
{
G_out[i] = G[i];
Sigma_out[i] = Sigma[i];
}
mu_out = mu;
//-------------------------//
// printf(" PROVERA: n = %f, U = %f \n",n, U);
return Clipped;
}
bool IASIAM::Run_CHM(IAResult* r) //output
{
this->r = r;
N = r->iagrid->get_N();
iagrid = r->iagrid;
epsilon = 0;
printf(" ------- IASIAM for CHM: n=%.3f, U=%.3f, T=%.3f, epsilon=%.3f -------\n", r->n, U, T, epsilon);
//----------------- CALCULATION ----------------------//
if (PHSymmetricCase)
{
mu0 = 0.0;
get_G0();
}
else
{
complex<double>* V = new complex<double>[1];
//------initial guess---------//
V[0] = r->mu0; //initial guess is always the last mu0. in first DMFT iteration it is 0
//---------------------------//
printf(" IASIAM: about to calc mu0. at the moment: mu0 = %.3f mu=%.3f\n",r->mu0, r->mu);
double initGuesses [] = {-1.0, 1.0, 0.3, -0.3, 0.1, -0.1,
-0.8, 0.8, -0.6, 0.6, -0.7, 0.7,
-3.0, 3.0, 0.9, -0.9, 0.05, -0.05,
0.5, -0.5, 0.2, -0.2, 2.0, -2.0};
bool converged = false;
int i;
for (i=0; ( (i<sizeof(initGuesses)/sizeof(double)) and (i<max_tries) ); i++)
{ printf("------ IASIAM: trying with init guess: %f\n",real(V[0]));
converged = UseBroyden<IASIAM>(1, 50, 1e-8, &IASIAM::get_G0, this, V);
if (converged) break;
else V[0] = initGuesses[i];
}
if ((i==max_tries)and(!converged))
{ V[0] = initGuesses[0];
Amoeba(Accr, V, &IASIAM::get_G0);
}
delete [] V;
}
r->mu0 = mu0;
//PrintFunc("G0", N, r->G0, r->omega);
printf(" mu0 = %f\n", mu0);
fft->FtoT(r->G0, r->G0_tau);
get_SOCSigma_tau();
fft->TtoF(r->SOCSigma_tau, r->SOCSigma);
if (PHSymmetricCase)
{ r->mu = 0.5*U;
r->n=0.5;
get_G();
}
else
{
complex<double>* V = new complex<double>[1];
V[0] = r->mu;
double initGuesses [] = {-1.0, 1.0, -0.8, 0.8, -0.6, 0.6, 0.2, -0.2, 2.0, -2.0};
bool converged = false;
int i;
for (i=0; ( (i<sizeof(initGuesses)/sizeof(double)) and (i<max_tries) ); i++)
{ printf("------ IASIAM: trying with init guess: %f\n",real(V[0]));
converged = UseBroyden<IASIAM>(1, MAX_ITS, 1e-8, &IASIAM::get_G, this, V);
if (converged){ break; }
else V[0] = initGuesses[i];
}
if ((i==max_tries)and(!converged))
{ V[0] = initGuesses[0];
Amoeba(Accr, V, &IASIAM::get_G);
}
delete [] V;
}
printf(" mu = %f\n", r->mu);
//-----------------------------------------------------//
return false;
}
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;
}