guess_density.h File Reference

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

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

Functions
int	occ::qm::guess::minimal_basis_nao (int Z, bool spherical)
std::vector< double >	occ::qm::guess::minimal_basis_occupation_vector (size_t Z, bool spherical)
Mat	occ::qm::guess::compute_sap_matrix (const std::vector< occ::core::Atom > &atoms, const AOBasis &basis, const std::string &sap_basis_name="sap_grasp_small")