Base template for UnitCell<D> classes, D=1, 2 or 3. More...
#include <UnitCell.h>
Additional Inherited Members | |
 Public Member Functions inherited from Pscf::UnitCellBase< D > | |
| UnitCellBase () | |
| Constructor. More... | |
| ~UnitCellBase () | |
| Destructor. More... | |
| void | setParameters (FSArray< double, 6 > const ¶meters) |
| Set all the parameters of unit cell. More... | |
| virtual double | ksq (IntVec< D > const &k) const |
| Compute square magnitude of reciprocal lattice vector. More... | |
| virtual double | dksq (IntVec< D > const &vec, int n) const |
| Compute derivative of square wavevector w/respect to cell parameter. More... | |
| int | nParameter () const |
| Get the number of parameters in the unit cell. More... | |
| FSArray< double, 6 > | parameters () const |
| Get the parameters of this unit cell. More... | |
| double | parameter (int i) const |
| Get a single parameter of this unit cell. More... | |
| const RealVec< D > & | rBasis (int i) const |
| Get Bravais basis vector i, denoted by a_i. More... | |
| const RealVec< D > & | kBasis (int i) const |
| Get reciprocal basis vector i, denoted by b_i. More... | |
| double | drBasis (int k, int i, int j) const |
| Get component j of derivative of rBasis vector a_i w/respect to k. More... | |
| double | dkBasis (int k, int i, int j) const |
| Get component j of derivative of kBasis vector b_i w/respect to k. More... | |
| double | drrBasis (int k, int i, int j) const |
| Get derivative of dot product ai.aj with respect to parameter k. More... | |
| double | dkkBasis (int k, int i, int j) const |
| Get derivative of dot product bi.bj with respect to parameter k. More... | |
| bool | isInitialized () const |
| Has this unit cell been initialized? More... | |
| Protected Member Functions inherited from Pscf::UnitCellBase< D > | |
| void | setLattice () |
| Compute all private data, given latticeSystem and parameters. More... | |
| Protected Attributes inherited from Pscf::UnitCellBase< D > | |
| FArray< RealVec< D >, D > | rBasis_ |
| Array of Bravais lattice basis vectors. More... | |
| FArray< RealVec< D >, D > | kBasis_ |
| Array of reciprocal lattice basis vectors. More... | |
| FArray< FMatrix< double, D, D >, 6 > | drBasis_ |
| Array of derivatives of rBasis. More... | |
| FArray< FMatrix< double, D, D >, 6 > | dkBasis_ |
| Array of derivatives of kBasis. More... | |
| FArray< FMatrix< double, D, D >, 6 > | drrBasis_ |
| Array of derivatives of a_i.a_j. More... | |
| FArray< FMatrix< double, D, D >, 6 > | dkkBasis_ |
| Array of derivatives of b_i.b_j. More... | |
| FArray< double, 6 > | parameters_ |
| Parameters used to describe the unit cell. More... | |
| int | nParameter_ |
| Number of parameters required to specify unit cell. More... | |
| bool | isInitialized_ |
| Has this unit cell been fully initialized? More... | |
Detailed Description
class Pscf::UnitCell< D >
Base template for UnitCell<D> classes, D=1, 2 or 3.
Explicit specializations are defined for D=1, 2, and 3. In each case, class UnitCell<D> is derived from UnitCellBase<D> and defines an enumeration UnitCell<D>::LatticeSystem of the possible types of Bravais lattice systems in D-dimensional space. Each explicit specialization UnitCell<D> has a member variable of this type that is returned by a function named lattice(). The value of the lattice variable is initialized to an enumeration value named Null, which denotes unknown or unitialized.
Iostream inserter (<<) and extractor (>>) operators are defined for all explicit specializations of UnitCell<D>, allowing a UnitCell to be read from or written to file like a primitive variable. The text representation for a UnitCell<D> contains a text representation of the LatticeSystem<D> enumeration (i.e., the unit cell type) and a list of one or more unit cell parameters (lengths and angles), as described here.
Definition at line 43 of file UnitCell.h.
The documentation for this class was generated from the following file:
