#include <occ/core/linear_algebra.h>
#include <occ/core/log.h>
#include <occ/gto/shell.h>
#include <vector>

Include dependency graph for guess_density.h:

Classes
struct	occ::qm::guess::SubshellOccupation
	One subshell of a neutral atom's minimal-basis configuration. More...

Namespaces
namespace	occ

namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more

namespace	occ::qm::guess

Functions
std::vector< SubshellOccupation >	occ::qm::guess::minimal_basis_subshell_occupations (int Z)
	A neutral atom's minimal-basis configuration, in filling order.

int	occ::qm::guess::ground_state_multiplicity (int Z)
	Spin multiplicity 2S+1 of the neutral atom's ground state, for Z in 1..118; 0 for anything outside that range.

Mat	occ::qm::guess::compute_sap_matrix (const std::vector< occ::core::Atom > &atoms, const AOBasis &basis)
	Superposition of atomic potentials, as a one-electron matrix in `basis`.

Classes

Namespaces