LIBINT
2.6.0
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Solid-Harmonic Gaussian Function. More...
#include <bfset.h>
Public Types | |
typedef SHGF | iter_type |
As far as SetIterator is concerned, SHGF is a set of one SHGF. | |
typedef IncableBFSet | parent_type |
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typedef KeyTraits< unsigned >::ReturnType | KeyReturnType |
Public Member Functions | |
SHGF () | |
How to return key. More... | |
SHGF (unsigned int qn[3]) | |
SHGF (const SHGF &) | |
SHGF (const ConstructablePolymorphically &) | |
SHGF & | operator= (const SHGF &) |
assignment | |
const OriginDerivative & | deriv () const |
OriginDerivative & | deriv () |
std::string | label () const |
Return a compact label. | |
unsigned int | num_bf () const |
Returns the number of basis functions in the set (always 1) | |
unsigned int | qn (unsigned int xyz) const |
Returns the angular momentum. | |
bool | operator== (const SHGF &) const |
Comparison operator. | |
void | inc (unsigned int xyz, unsigned int c=1u) |
Implementation of IncableBFSet::inc(). | |
void | dec (unsigned int xyz, unsigned int c=1u) |
Implementation of IncableBFSet::dec(). | |
unsigned int | norm () const |
Implements IncableBFSet::norm() | |
unsigned | key () const |
Implements Hashable<unsigned>::key() | |
void | print (std::ostream &os=std::cout) const |
Print out the content. | |
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bool | zero () const |
norm() == 0 | |
bool | valid () const |
Return false if this object is invalid. | |
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Contractable (const Contractable &source) | |
Contractable & | operator= (const Contractable &source) |
bool | contracted () const |
void | uncontract () |
void | contract () |
Static Public Attributes | |
static const unsigned | max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6) |
The range of keys is [0,max_key). More... | |
static const unsigned | max_key = 2 * OriginDerivative::max_key * max_num_qn |
Friends | |
SHGF | operator+ (const SHGF &A, const SHGF &B) |
SHGF | operator- (const SHGF &A, const SHGF &B) |
Additional Inherited Members | |
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static void | set_contracted_default_value (bool dv) |
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void | invalidate () |
make this object invalid | |
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KeyStore< unsigned, OwnKey< KeyMP >::result > | key_ |
Solid-Harmonic Gaussian Function.
libint2::SHGF::SHGF | ( | ) |
How to return key.
Default constructor makes an s-type Gaussian
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static |
The range of keys is [0,max_key).
The formula is easily derived by summing (L+1)(L+2)/2 up to SHGShell::max_key The factor of 2 to account for contracted vs. uncontracted basis functions The factor of OriginDerivative::max_key to account for derivatives
Referenced by key().