a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 .
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| CGShell1d () |
| Default constructor makes a qn=0 shell.
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| CGShell1d (unsigned int qn) |
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| CGShell1d (unsigned int qn[1]) |
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| CGShell1d (const CGShell1d &source) |
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CGShell1d & | operator= (const CGShell1d &source) |
| assignment
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const OriginDerivative< 1u > & | deriv () const |
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OriginDerivative< 1u > & | deriv () |
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const std::string | label () const |
| Return a compact label.
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unsigned int | num_bf () const |
| Returns the number of basis functions in the set (always 1)
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unsigned int | qn (unsigned int dir=0) const |
| Returns the quantum number (what used to be "angular momentum")
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bool | operator== (const CGShell1d &a) const |
| Comparison operator.
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void | inc (unsigned int dir, unsigned int c=1u) |
| Implementation of IncableBFSet::inc().
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void | dec (unsigned int dir, unsigned int c=1u) |
| Implementation of IncableBFSet::dec().
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unsigned int | norm () const |
| Implements IncableBFSet::norm()
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LIBINT2_UINT_LEAST64 | key () const |
| Implements Hashable<LIBINT2_UINT_LEAST64>::key()
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void | print (std::ostream &os=std::cout) const |
| Print out the content.
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bool | is_unit () const |
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bool | zero () const |
| norm() == 0
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bool | valid () const |
| Return false if this object is invalid.
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| Contractable (const Contractable &source) |
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Contractable & | operator= (const Contractable &source) |
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bool | contracted () const |
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void | uncontract () |
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void | contract () |
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template<CartesianAxis Axis>
class libint2::CGShell1d< Axis >
a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 .
. L
- Note
- This is very different from a CGShell which consists of CGFs with same "norm", distributed differently between axes. The notion of 1d shell is still useful because we want to compute integrals over all functions in the shell at once.
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Just like with CGF1d, the axis is embedded into the type