shell_vec_functions.cpp File Reference
Include dependency graph for shell_vec_functions.cpp:

Namespaces

 mpqc
 The top-level namespace for all Massively Parallel Quantum Chemistry package.
 
 mpqc::lcao
 
 mpqc::lcao::gaussian
 

Functions

int64_t mpqc::lcao::gaussian::max_am (ShellVec const &)
 Returns the maximum angular momement of any shell in the vector. More...
 
int64_t mpqc::lcao::gaussian::max_nprim (ShellVec const &)
 Returns the maximum number of primatives of any shell in the vector. More...
 
int64_t mpqc::lcao::gaussian::nfunctions (ShellVec const &)
 Returns the maximum number of primatives of any shell in the vector. More...
 
std::vector< std::vector< libint2::Shell > > mpqc::lcao::gaussian::reblock_basis (std::vector< libint2::Shell > shells, std::size_t blocksize)