3D Cartesian Gaussian Shell
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#include <bfset.h>
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| CGShell () |
| Default constructor creates an s-type shell.
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| CGShell (unsigned int qn, bool pure_sh=false) |
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| CGShell (const CGShell &) |
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CGShell & | operator= (const CGShell &) |
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const OriginDerivative< 3u > & | deriv () const |
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OriginDerivative< 3u > & | 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.
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unsigned int | qn (unsigned int xyz=0) const |
| Returns the angular momentum.
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unsigned int | operator[] (unsigned int xyz) const |
| returns the angular momentum
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bool | operator== (const CGShell &) const |
| Comparison operator.
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bool | pure_sh () const |
| contains only solid harmonics with the same quantum number as this shell? (this may permit simplified RR to be used – obviously must transform to solid harmonics later)
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void | pure_sh (bool p) |
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void | inc (unsigned int xyz, unsigned int c=1u) |
| Implementation of IncableBFSet::inc().
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void | dec (unsigned int xyz, 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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static CGShell | unit () |
| returns the unit shell (exponent=0, am=0, indicated by pure_sh=true)
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static void | set_contracted_default_value (bool dv) |
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static const LIBINT2_UINT_LEAST64 | max_qn = LIBINT_CARTGAUSS_MAX_AM |
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static const LIBINT2_UINT_LEAST64 | max_key = OriginDerivative<3u>::max_key * 2 * (max_qn + 1) * 2 + 1 |
| The range of keys is [0,max_key] deriv_key_range = OriginDerivative<3u>::max_key contracted = 2 (yes or no) qn_range = max_qn + 1 puresh_key_range = 2 +1 to account for the unit shell.
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3D Cartesian Gaussian Shell
void libint2::CGShell::pure_sh |
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bool |
p | ) |
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inline |
- Parameters
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p | if true, will assume to contain only solid harmonics of the same quantum number as this shell |
The documentation for this class was generated from the following files: