Contracted Gaussian basis.
More...
#include <molecularbasis.h>
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| AtomicBasisSet () |
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| AtomicBasisSet (std::string filename) |
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void | atoms_to_bfn (const MolecularEntity &mentity, std::vector< int > &at_to_bf, std::vector< int > &at_nbf) |
| Makes map from atoms to first basis function on atom and number of basis functions on atom. More...
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int | basisfn_to_atom (const MolecularEntity &mentity, int ibf) const |
| Returns the number of the atom the ibf'th basis function is on. More...
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void | eval (const MolecularEntity &mentity, double x, double y, double z, double *bf) const |
| Evaluates the basis functions. More...
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double | eval_guess_density (const MolecularEntity &mentity, double x, double y, double z) const |
| Evaluates the guess density. More...
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AtomicBasisFunction | get_atomic_basis_function (const MolecularEntity &mentity, int ibf) const |
| Returns the ibf'th atomic basis function. More...
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bool | is_supported (int atomic_number) const |
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int | nbf (const MolecularEntity &mentity) const |
| Given a molecule count the number of basis functions. More...
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void | print (const MolecularEntity &mentity) const |
| Print basis info for atoms in the molecule (once for each unique atom type) More...
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void | print_all () const |
| Print basis info for all supported atoms. More...
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template<typename T > |
void | print_anal (const MolecularEntity &mentity, const Tensor< T > &v) |
| Given a vector of AO coefficients prints an analysis. More...
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void | read_file (std::string filename) |
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template<typename Archive > |
void | serialize (Archive &ar) |
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Contracted Gaussian basis.
◆ AtomicBasisSet() [1/2]
AtomicBasisSet::AtomicBasisSet |
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◆ AtomicBasisSet() [2/2]
AtomicBasisSet::AtomicBasisSet |
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std::string |
filename | ) |
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inline |
◆ atoms_to_bfn()
void AtomicBasisSet::atoms_to_bfn |
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const MolecularEntity & |
mentity, |
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std::vector< int > & |
at_to_bf, |
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std::vector< int > & |
at_nbf |
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◆ basisfn_to_atom()
int AtomicBasisSet::basisfn_to_atom |
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const MolecularEntity & |
mentity, |
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int |
ibf |
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◆ eval()
void AtomicBasisSet::eval |
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const MolecularEntity & |
mentity, |
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double |
x, |
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double |
y, |
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double |
z, |
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double * |
bf |
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inline |
◆ eval_guess_density()
double AtomicBasisSet::eval_guess_density |
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const MolecularEntity & |
mentity, |
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double |
x, |
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double |
y, |
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double |
z |
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◆ get_atomic_basis_function()
◆ is_supported()
bool AtomicBasisSet::is_supported |
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int |
atomic_number | ) |
const |
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inline |
◆ load_tixml_matrix()
template<typename T >
Tensor<T> AtomicBasisSet::load_tixml_matrix |
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TiXmlElement * |
node, |
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int |
n, |
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int |
m, |
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const char * |
name |
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◆ load_tixml_vector()
template<typename T >
std::vector<T> AtomicBasisSet::load_tixml_vector |
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TiXmlElement * |
node, |
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int |
n, |
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const char * |
name |
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◆ nbf()
◆ print()
◆ print_all()
void AtomicBasisSet::print_all |
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const |
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◆ print_anal()
template<typename T >
void AtomicBasisSet::print_anal |
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const MolecularEntity & |
mentity, |
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const Tensor< T > & |
v |
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inline |
Given a vector of AO coefficients prints an analysis.
For each significant coeff it prints
- atomic symbol
- atom number
- basis function type (e.g., dxy)
- basis function number
- MO coeff
References std::abs(), Atom::atomic_number, basisfn_to_atom(), MolecularEntity::get_atom(), get_atomic_basis_function(), get_atomic_data(), AtomicBasisFunction::get_desc(), MolecularEntity::natom(), nbf(), AtomicData::symbol, thresh, and v.
◆ read_file()
void AtomicBasisSet::read_file |
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std::string |
filename | ) |
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inline |
References ag, debug, madness::filename, g(), is_supported(), MADNESS_ASSERT, MADNESS_EXCEPTION, name, nbf(), symbol_to_atomic_number(), and madness::type().
Referenced by AtomicBasisSet().
◆ serialize()
template<typename Archive >
void AtomicBasisSet::serialize |
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Archive & |
ar | ) |
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◆ ag
Referenced by atoms_to_bfn(), basisfn_to_atom(), eval(), eval_guess_density(), get_atomic_basis_function(), is_supported(), nbf(), print(), print_all(), read_file(), and serialize().
◆ name
std::string AtomicBasisSet::name |
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private |
The documentation for this class was generated from the following file: