arma::vec DIIS::get_w() {
// DIIS error
arma::mat de=get_diis_error();
double err=arma::max(arma::abs(de.col(de.n_cols-1)));
// Weight
arma::vec w;
if(useadiis && !usediis) {
w=get_w_adiis();
if(verbose) {
printf("ADIIS weights\n");
print_mat(w.t(),"% .2e ");
}
} else if(!useadiis && usediis) {
// Use DIIS only if error is smaller than threshold
if(err>diisthr)
throw std::runtime_error("DIIS error too large.\n");
w=get_w_diis();
if(verbose) {
printf("DIIS weights\n");
print_mat(w.t(),"% .2e ");
}
} else if(useadiis && usediis) {
// Sliding scale
double diisw=std::max(std::min(1.0 - (err-diisthr)/(diiseps-diisthr), 1.0), 0.0);
// Determine cooloff
if(cooloff>0) {
diisw=0.0;
cooloff--;
} else {
// Check if energy has increased
arma::vec E=get_energies();
if(E.n_elem>1 && E(E.n_elem-1)-E(E.n_elem-2) > COOLTHR) {
cooloff=2;
diisw=0.0;
}
}
arma::vec wa=get_w_adiis();
arma::vec wd=get_w_diis();
w=diisw*wd + (1.0-diisw)*wa;
if(verbose) {
printf("ADIIS weights\n");
print_mat(wa.t(),"% .2e ");
printf("CDIIS weights\n");
print_mat(wd.t(),"% .2e ");
printf(" DIIS weights\n");
print_mat(w.t(),"% .2e ");
}
} else
throw std::runtime_error("Nor DIIS or ADIIS has been turned on.\n");
return w;
}
void compute_energies(struct_all_ode *s, double * x) {
struct_inputs_get_energies *sige = &s->inputs_get_energies;
struct_outputs_get_energies *soge = &s->outputs_get_energies;
sige->ph = x[INDX_PH];
sige->th = x[INDX_TH];
sige->x = x[INDX_X];
sige->z = x[INDX_Z];
sige->r = x[INDX_R];
sige->vph = x[INDX_VPH];
sige->vth = x[INDX_VTH];
sige->vx = x[INDX_VX];
sige->vz = x[INDX_VZ];
sige->vr = x[INDX_VR];
get_energies(soge, sige);
}
