occ::slater Namespace Reference

evaluation of Slater-type orbitals, their derivatives etc. More...

Namespaces
namespace	impl
namespace	basis_sets

Classes
class	StockholderWeight
struct	AtomInterpolator
struct	InterpolatorParams
class	PromoleculeDensity
class	Shell
class	Basis

Typedefs
using	SlaterBasisSetMap = ankerl::unordered_dense::map<std::string, Basis>
using	IVec
using	Mat
using	Vec

Functions
SlaterBasisSetMap	load_slaterbasis (const std::string &name="thakkar")
std::vector< Basis >	slaterbasis_for_atoms (const std::vector< occ::core::Atom > &, const std::string &basis_name="thakkar", const std::vector< int > &oxidation_states={})

Detailed Description

evaluation of Slater-type orbitals, their derivatives etc.

Typedef Documentation

IVec

using occ::IVec

Mat

using occ::Mat

SlaterBasisSetMap

using occ::slater::SlaterBasisSetMap = ankerl::unordered_dense::map<std::string, Basis>

Vec

using occ::Vec

Function Documentation

load_slaterbasis()

SlaterBasisSetMap occ::slater::load_slaterbasis

(

const std::string &

name = "thakkar"

)

slaterbasis_for_atoms()

std::vector< Basis > occ::slater::slaterbasis_for_atoms	(	const std::vector< occ::core::Atom > &	,
		const std::string &	basis_name = "thakkar",
		const std::vector< int > &	oxidation_states = {} )