#include <pointgroup.h>
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| PointGroup (const PointGroup &other) |
| Copy constructor.
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| PointGroup (const std::string name) |
| Constructs point group by name (D2h and subgroups only)
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virtual | ~PointGroup () |
| Destructor.
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coordT | apply (int op, const coordT &r) const |
| Applies group operator number op (0,1,...,order-1) to point.
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int | cart_ir (int axis) const |
| Returns the irrep of the Cartesian axis (0, 1, 2 = x, y, z)
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int | ctable (int ir, int op) const |
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const std::string & | get_ir_name (int ir) const |
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const std::string & | get_name () const |
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const std::string & | get_op_name (int op) const |
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int | get_order () const |
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coordT | ircell () const |
| Returns irreducible cell.
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int | irmul (int ir1, int ir2) const |
| Returns irreducible representation corresponding to product.
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PointGroup & | operator= (const PointGroup &other) |
| Assignment.
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static coordT | apply (const std::string &op, const coordT &r) |
| Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point.
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static bool | test () |
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int | c [8][8] |
| Character table.
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std::string | irs [8] |
| Names of the irreps.
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std::string | name |
| group name
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std::string | ops [8] |
| Names of the operators.
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int | order |
| group order
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◆ coordT
◆ PointGroup() [1/2]
PointGroup::PointGroup |
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const std::string |
name | ) |
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inline |
Constructs point group by name (D2h and subgroups only)
References c, irs, name, ops, and order.
◆ PointGroup() [2/2]
PointGroup::PointGroup |
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const PointGroup & |
other | ) |
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inline |
◆ ~PointGroup()
virtual PointGroup::~PointGroup |
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inlinevirtual |
◆ apply() [1/2]
static coordT PointGroup::apply |
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const std::string & |
op, |
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const coordT & |
r |
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) |
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inlinestatic |
Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point.
References op(), and q().
◆ apply() [2/2]
◆ cart_ir()
int PointGroup::cart_ir |
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int |
axis | ) |
const |
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inline |
◆ ctable()
int PointGroup::ctable |
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int |
ir, |
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int |
op |
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) |
| const |
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inline |
◆ get_ir_name()
const std::string & PointGroup::get_ir_name |
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int |
ir | ) |
const |
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inline |
◆ get_name()
const std::string & PointGroup::get_name |
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const |
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inline |
◆ get_op_name()
const std::string & PointGroup::get_op_name |
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int |
op | ) |
const |
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inline |
◆ get_order()
int PointGroup::get_order |
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const |
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inline |
◆ ircell()
coordT PointGroup::ircell |
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const |
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inline |
Returns irreducible cell.
The irreducible cell is defined by considering the cube -1<x<1, -1<y<1, -1<z<1. Use symmetry operations to map negative coordinates onto positive coordinates if possible. This leads to the unique cell for D2h being the cube 0<x<1, 0<y<1, 0<z<1.
If a coordinate in the cell is positive, it means that the irreducible cell has positive values of that coordinate.
References apply(), op(), order, and q().
◆ irmul()
int PointGroup::irmul |
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int |
ir1, |
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int |
ir2 |
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) |
| const |
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inline |
Returns irreducible representation corresponding to product.
◆ operator=()
◆ test()
static bool PointGroup::test |
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inlinestatic |
◆ irs
std::string PointGroup::irs[8] |
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private |
◆ name
std::string PointGroup::name |
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private |
◆ ops
std::string PointGroup::ops[8] |
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private |
◆ order
The documentation for this class was generated from the following file: