#include <points.h>
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| RKSFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions) |
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virtual | ~RKSFunctions () |
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void | set_pointers (SharedMatrix Da_occ_AO) |
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void | set_pointers (SharedMatrix Da_occ_AO, SharedMatrix Db_occ_AO) |
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void | compute_points (std::shared_ptr< BlockOPoints > block) |
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std::vector< SharedMatrix > | scratch () |
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std::vector< SharedMatrix > | D_scratch () |
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void | print (std::string out_fname="outfile", int print=2) const |
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void | compute_orbitals (std::shared_ptr< BlockOPoints > block) |
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void | set_Cs (SharedMatrix Cocc) |
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void | set_Cs (SharedMatrix Caocc, SharedMatrix Cbocc) |
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| PointFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions) |
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virtual | ~PointFunctions () |
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std::shared_ptr< Vector > | point_value (const std::string &key) |
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std::map< std::string,
SharedVector > & | point_values () |
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int | ansatz () const |
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void | set_ansatz (int ansatz) |
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std::shared_ptr< Matrix > | orbital_value (const std::string &key) |
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std::map< std::string,
SharedMatrix > & | orbital_values () |
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| BasisFunctions (std::shared_ptr< BasisSet > primary, int max_points, int max_functions) |
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virtual | ~BasisFunctions () |
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void | compute_functions (std::shared_ptr< BlockOPoints > block) |
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SharedMatrix | basis_value (const std::string &key) |
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std::map< std::string,
SharedMatrix > & | basis_values () |
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int | max_functions () const |
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int | max_points () const |
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int | deriv () const |
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void | set_deriv (int deriv) |
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void | set_max_functions (int max_functions) |
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void | set_max_points (int max_points) |
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SharedMatrix | D_AO_ |
| Density matrix, AO. More...
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SharedMatrix | temp_ |
| Buffer for half-transform. More...
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SharedMatrix | D_local_ |
| Local D matrix. More...
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SharedMatrix | C_AO_ |
| Orbital coefficients, AO. More...
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SharedMatrix | C_local_ |
| Orbital coefficeints, local AO. More...
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int | ansatz_ |
| Ansatz (0 - LSDA, 1 - GGA, 2 - Meta-GGA) More...
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std::map< std::string,
std::shared_ptr< Vector > > | point_values_ |
| Map of value names to Vectors containing values. More...
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std::map< std::string,
std::shared_ptr< Matrix > > | orbital_values_ |
| Map of value names to Matrices containing values. More...
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std::shared_ptr< BasisSet > | primary_ |
| Basis set for this BasisFunctions. More...
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bool | puream_ |
| Pure AM or not. More...
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int | max_points_ |
| Maximum number of points in a block. More...
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int | max_functions_ |
| Maximum number of functions in a block. More...
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int | deriv_ |
| Maximum derivative to compute. More...
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std::map< std::string,
SharedMatrix > | basis_values_ |
| Map of value names to Matrices containing values. More...
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std::map< std::string,
SharedMatrix > | basis_temps_ |
| Map of temp names to Matrices containing temps. More...
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std::vector< std::vector
< std::tuple< int, int, double > > > | spherical_transforms_ |
| [L]: pure_index, cart_index, coef More...
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psi::RKSFunctions::RKSFunctions |
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std::shared_ptr< BasisSet > |
primary, |
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int |
max_points, |
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int |
max_functions |
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) |
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psi::RKSFunctions::~RKSFunctions |
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virtual |
void psi::RKSFunctions::allocate |
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protectedvirtual |
void psi::RKSFunctions::build_temps |
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protected |
Build temporary work arrays.
void psi::RKSFunctions::compute_orbitals |
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std::shared_ptr< BlockOPoints > |
block | ) |
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virtual |
void psi::RKSFunctions::compute_points |
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std::shared_ptr< BlockOPoints > |
block | ) |
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virtual |
std::vector< SharedMatrix > psi::RKSFunctions::D_scratch |
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virtual |
void psi::RKSFunctions::print |
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std::string |
out_fname = "outfile" , |
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int |
print = 2 |
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) |
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virtual |
void psi::RKSFunctions::set_pointers |
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SharedMatrix |
Da_occ_AO | ) |
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virtual |
Orbital coefficients, AO.
Orbital coefficeints, local AO.
Buffer for half-transform.
The documentation for this class was generated from the following files: