kdotp::libkdotp::wavefunction Namespace Reference

Classes
class	cartesian_effective_mass
Functions
___const unsigned int	get_cartesian_effective_mass_block_index (unsigned int i, unsigned int eigvec, unsigned int L)
double	get_average_with_cartesian_effective_mass_block (double *block, unsigned int eigvec, unsigned int L, double *func)
GError *	init_density_1d_from_cartesian_effective_mass_block (double *block, unsigned int eigvec, unsigned int L, double dx, struct density_1d *density)
double	get_cartesian_effective_mass_block_max_delta (double *block1, unsigned vec1, double *block2, unsigned vec2, unsigned int L)

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Function Documentation

double kdotp::libkdotp::wavefunction::get_average_with_cartesian_effective_mass_block	(	double *	block,
		unsigned int	eigvec,
		unsigned int	L,
		double *	func
	)

Gets the average of a function with an eigenvector in the block of eigvecs

Parameters:

block	the block to get the eigenvector
eigvec	which eigenvector in the block
L	number of grid sites in a wavefunc
values	pointer to an array of doubles holding the function across the wavefunction

Returns:

the expectation value of the function

Definition at line 41 of file wavefunction_cartesian_effective_mass.c++.

Referenced by calculate_alpha_for_structure(), and main().

                                                                                                                               {
  double avg = 0;
  for(unsigned int i=0; i<L; i++) avg += block[L*eigvec + i]*block[L*eigvec + i]*func[i];
  return avg;
      }

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___const unsigned int kdotp::libkdotp::wavefunction::get_cartesian_effective_mass_block_index	(	unsigned int	i,
		unsigned int	eigvec,
		unsigned int	L
	)

Gets the index into a block (returned by e.g. LAPACK) of eigenvecs

Parameters:

i	grid site of the eigenvector
eigvec	which eigenvec in the block
L	the number of grid sites

Definition at line 37 of file wavefunction_cartesian_effective_mass.c++.

                                                                                                                          {
  return L*eigvec + i;
      }

double kdotp::libkdotp::wavefunction::get_cartesian_effective_mass_block_max_delta	(	double *	block1,
		unsigned	vec1,
		double *	block2,
		unsigned	vec2,
		unsigned int	L
	)

Definition at line 64 of file wavefunction_cartesian_effective_mass.c++.

Referenced by calculate_alpha_for_structure(), and main().

                                                                                                                                        {
  //fprintf(stderr, "In get_cartesian_effective_mass_block_max_delta:\n");
  if((block1 == NULL) || (block2 == NULL)) return -1;
  double max_change = fabs(block1[L*vec1]*block1[L*vec1] - block2[L*vec2]*block2[L*vec2]);
  register double change;
  for(unsigned int i=1; i<L; i++) {
    change = fabs(block1[L*vec1+i]*block1[L*vec1+i] - block2[L*vec2+i]*block2[L*vec2+i]);
    //fprintf(stderr, "\t%u: change=%g maxchange=%g (%g-%g)\n", i, change, max_change, block1[L*vec1+i]*block1[L*vec1+i], block2[L*vec2+i]*block2[L*vec2+i]);
    if(change > max_change) max_change = change;
  }
  //fprintf(stderr, "\tmaxchange=%g\n",  max_change);
  return fabs(max_change);
      }

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GError * kdotp::libkdotp::wavefunction::init_density_1d_from_cartesian_effective_mass_block	(	double *	block,
		unsigned int	eigvec,
		unsigned int	L,
		double	dx,
		struct density_1d *	density
	)

Sets the points to the density from this wavefunction.

Parameters:

block	the block of eigenvalues
eigvec	which eigenvector to use in the block
L	the number of points in each wave function in the block
dx	inter-node spacing
density	pre-allocated structure to store density in.

Returns:

pointer to GError

Note:

the density has already been allocated!

Definition at line 56 of file wavefunction_cartesian_effective_mass.c++.

References unlikely, and WAVEFUNCTION_CARTESIAN_EFFECTIVE_MASS_GERROR_DOMAIN.

Referenced by kdotp::libmetacalc::self_consistent::self_consistent_potential< ::kdotp::libkdotp::hamiltonian::cartesian_effective_mass, 1 >::perform_calculation().

                                                                                                                                                             {
  if(unlikely(density->N != L)) return g_error_new(WAVEFUNCTION_CARTESIAN_EFFECTIVE_MASS_GERROR_DOMAIN, 1, "::kdotp::libkdotp::wavefunction::wavefunction_cartesian_effective_mass.c++::init_density_1d_from_carteisan_effective_mass_block: allocated size of the density's storage (%u) and the number of points in the %u-th eigenvector (%u) don't agree!", density->N, eigvec, L);
  density->dx = dx;
  density->N = L;
  for(unsigned int i=0; i<L; i++) density->storage[i] = block[L*eigvec + i]*block[L*eigvec + i];
  return NULL;
      }

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