LIBINT
2.6.0
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a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 . More...
#include <bfset.h>
Public Types | |
typedef CGF1d< Axis > | iter_type |
CGShell1d is a set CGF1d's. | |
typedef IncableBFSet | parent_type |
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typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType | KeyReturnType |
Public Member Functions | |
CGShell1d () | |
Default constructor makes a qn=0 shell. | |
CGShell1d (unsigned int qn) | |
CGShell1d (unsigned int qn[1]) | |
CGShell1d (const CGShell1d &source) | |
CGShell1d & | operator= (const CGShell1d &source) |
assignment | |
const OriginDerivative< 1u > & | deriv () const |
OriginDerivative< 1u > & | 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 dir=0) const |
Returns the quantum number (what used to be "angular momentum") | |
bool | operator== (const CGShell1d &a) const |
Comparison operator. | |
void | inc (unsigned int dir, unsigned int c=1u) |
Implementation of IncableBFSet::inc(). | |
void | dec (unsigned int dir, unsigned int c=1u) |
Implementation of IncableBFSet::dec(). | |
unsigned int | norm () const |
Implements IncableBFSet::norm() | |
LIBINT2_UINT_LEAST64 | key () const |
Implements Hashable<LIBINT2_UINT_LEAST64>::key() | |
void | print (std::ostream &os=std::cout) const |
Print out the content. | |
bool | is_unit () const |
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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 Member Functions | |
static CGShell1d | unit () |
returns the unit shell (exponent=0, am=0, indicated by unit_=true) | |
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static void | set_contracted_default_value (bool dv) |
Static Public Attributes | |
static constexpr auto | axis = Axis |
static const LIBINT2_UINT_LEAST64 | max_num_qn = CGShell::max_qn+1 |
The range of keys is [0,max_key). More... | |
static const LIBINT2_UINT_LEAST64 | max_key = OriginDerivative<1u>::max_key * OriginDerivative<1u>::max_key * max_num_qn + 1 |
Additional Inherited Members | |
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void | invalidate () |
make this object invalid | |
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KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result > | key_ |
a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 .
. L
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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 CGShell::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 libint2::CGShell1d< Axis >::key().