Psi4
Classes | Namespaces | Functions
petitelist.h File Reference
#include "typedefs.h"
#include "pointgrp.h"
#include <map>
#include <cstdio>
#include <stdint.h>
#include "psi4/pragma.h"
#include <memory>

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Classes

struct  psi::contribution
 
struct  psi::SO
 
struct  psi::SO_block
 
struct  psi::SOCoefficients
 
class  psi::PetiteList
 

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

Functions

int64_t psi::ij_offset64 (int64_t i, int64_t j)
 
int64_t psi::i_offset64 (int64_t i)
 
int ** psi::compute_shell_map (int **atom_map, const std::shared_ptr< BasisSet > &basis)
 
void psi::delete_shell_map (int **shell_map, const std::shared_ptr< BasisSet > &basis)
 
int ** psi::compute_atom_map (const std::shared_ptr< Molecule > &molecule, double tol, bool suppress_mol_print_in_exc)
 
int ** psi::compute_atom_map (const Molecule *molecule, double tol, bool suppress_mol_print_in_exc)
 
void psi::delete_atom_map (int **atom_map, const std::shared_ptr< Molecule > &molecule)
 
void psi::delete_atom_map (int **atom_map, const Molecule *molecule)