C++ (Cpp) construct_basis Examples

Example #1

File: geometry.cpp Project: Monkey---Brainz/erkale

double calc_E(const gsl_vector *x, void *par) {
  Timer t;

  // Get the helpers
  opthelper_t *p=(opthelper_t *) par;

  // Get the atomic positions
  std::vector<atom_t> atoms=get_atoms(x,*p);
  //  print_xyz(atoms);

  // Construct basis set
  BasisSet basis;
  construct_basis(basis,atoms,p->baslib,p->set);

  // Perform the electronic structure calculation
  enum calcd mode=run_calc(basis,p->set,false);

  // Solution checkpoint
  Checkpoint solchk(p->set.get_string("SaveChk"),false);

  // Current energy is
  energy_t en;
  solchk.read(en);

  if(mode==FULLCALC) {
    ERROR_INFO();
    throw std::runtime_error("Should have not computed forces for energy.\n");
  } else if(mode==ECALC)
    printf("Computed energy % .8f in %s.\n",en.E,t.elapsed().c_str());
  else
    printf("Found    energy % .8f in checkpoint file.\n",en.E);
  fflush(stdout);

  return en.E;
}

Example #2

File: geometry.cpp Project: Monkey---Brainz/erkale

void calc_Ef(const gsl_vector *x, void *par, double *E, gsl_vector *g) {
  Timer t;

  // Get the helpers
  opthelper_t *p=(opthelper_t *) par;

  // Get the atomic positions
  std::vector<atom_t> atoms=get_atoms(x,*p);
  //  print_xyz(atoms);

  // Construct basis set
  BasisSet basis;
  construct_basis(basis,atoms,p->baslib,p->set);

  // Perform the electronic structure calculation
  enum calcd mode=run_calc(basis,p->set,true);

  // Solution checkpoint
  Checkpoint solchk(p->set.get_string("SaveChk"),false);

  // Energy
  energy_t en;
  solchk.read(en);
  *E=en.E;

  // Force
  arma::vec f;
  solchk.read("Force",f);

  // Set components
  for(size_t i=0;i<p->dofidx.size();i++) {
    size_t j=p->dofidx[i];
    gsl_vector_set(g,3*i  ,-f(3*j));
    gsl_vector_set(g,3*i+1,-f(3*j+1));
    gsl_vector_set(g,3*i+2,-f(3*j+2));
  }

  double frms, fmax;
  get_forces(g,fmax,frms);

  if(mode==ECALC) {
    ERROR_INFO();
    throw std::runtime_error("Should have not computed just the energy for forces.\n");
  } else if(mode==FULLCALC)
    printf("Computed energy % .8f and forces (max = %.3e, rms = %.3e) in %s.\n",en.E,fmax,frms,t.elapsed().c_str());
  else if(mode==FORCECALC)
    printf("Found    energy % .8f in checkpoint file and calculated forces (max = %.3e, rms = %.3e) in %s.\n",en.E,fmax,frms,t.elapsed().c_str());
  else if(mode==NOCALC)
    printf("Found energy and forces in checkpoint file.\n");
  fflush(stdout);
}

Example #3

File: polaron.cpp Project: franklin5/manyBodyLocalization

PetscErrorCode cHamiltonianMatrix::fock(){
	int spin_flag;
	spin_flag = 1;
	basis1 = gsl_matrix_alloc(N,dim);
	construct_basis(basis1, spin_flag);
	spin_flag = 2;
	basis2 = gsl_matrix_alloc(N2,dim2);
	construct_basis(basis2, spin_flag);
//		if (rank == 0){ // only root CPU prints the result to screen.
//			for (int i = 0; i < N; ++i) {
//				for (int j = 0; j < dim; ++j) {
//					cout << gsl_matrix_get(basis1,i,j) << '\t';
//				}
//				cout << "EOL" << endl;
//			}
//			for (int i = 0; i < N2; ++i) {
//				for (int j = 0; j < dim2; ++j) {
//					cout << gsl_matrix_get(basis2,i,j) << '\t';
//				}
//				cout << "EOL" << endl;
//			}
//		}
	return ierr;
}