Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
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#include <MPQC_GaussianBasis_Shell_Impl.hh>
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| GaussianBasis_Shell_impl (struct MPQC_GaussianBasis_Shell__object *s) |
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void | _ctor () |
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void | _dtor () |
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void | initialize (void *scshell) throw () |
| user defined non-static method.
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int64_t | get_n_contraction () throw () |
| Get the number of contractions in the shell.
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int64_t | get_n_primitive () throw () |
| Get the number of primitives in the shell.
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double | get_contraction_coef (int64_t connum, int64_t expnum) throw () |
| Get the coefficient for an unnormalized primitive in a contraction.
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double | get_exponent (int64_t expnum) throw () |
| Get the exponent for a primitive.
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int64_t | get_angular_momentum (int64_t connum) throw () |
| Get the angular momentum for a single contraction.
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int64_t | get_max_angular_momentum () throw () |
| Get the max angular momentum of any contraction in the shell.
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::Chemistry::QC::GaussianBasis::AngularType | get_contraction_angular_type (int64_t connum) throw () |
| Get the angular type for a single contraction.
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::Chemistry::QC::GaussianBasis::AngularType | get_angular_type () throw () |
| Get the angular type for the shell.
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void | print_shell () throw () |
| Print the shell data.
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Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
GaussianBasis_Shell_impl implements a class interface for gaussian shell data.
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.
◆ get_angular_momentum()
int64_t MPQC::GaussianBasis_Shell_impl::get_angular_momentum |
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int64_t | connum | ) |
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throw | ( | ) | | | |
Get the angular momentum for a single contraction.
- Parameters
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connum | Contraction number. |
- Returns
- Angular momentum value.
◆ get_angular_type()
::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_angular_type |
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throw | ( | ) | | | |
Get the angular type for the shell.
- Returns
- enum AngularType {CARTESIAN,SPHERICAL,MIXED}
◆ get_contraction_angular_type()
::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type |
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int64_t | connum | ) |
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throw | ( | ) | | | |
Get the angular type for a single contraction.
- Parameters
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connum | Contraction number. |
- Returns
- enum AngularType {CARTESIAN,SPHERICAL,MIXED}
◆ get_contraction_coef()
double MPQC::GaussianBasis_Shell_impl::get_contraction_coef |
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int64_t | connum, |
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int64_t | expnum ) |
throw | ( | ) | | | |
Get the coefficient for an unnormalized primitive in a contraction.
- Parameters
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connum | Contraction number. |
expnum | Primitive number. |
- Returns
- The contraction coefficient.
◆ get_exponent()
double MPQC::GaussianBasis_Shell_impl::get_exponent |
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int64_t | expnum | ) |
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throw | ( | ) | | | |
Get the exponent for a primitive.
- Parameters
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expnum | The primitive number. |
- Returns
- The exponent.
◆ get_max_angular_momentum()
int64_t MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum |
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throw | ( | ) | | | |
Get the max angular momentum of any contraction in the shell.
- Returns
- Maximum angular momentum value.
◆ get_n_contraction()
int64_t MPQC::GaussianBasis_Shell_impl::get_n_contraction |
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throw | ( | ) | | | |
Get the number of contractions in the shell.
- Returns
- Number of contractions.
◆ get_n_primitive()
int64_t MPQC::GaussianBasis_Shell_impl::get_n_primitive |
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throw | ( | ) | | | |
Get the number of primitives in the shell.
- Returns
- Number of primitives.
The documentation for this class was generated from the following file: