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template<typename Coeffs , typename Occs , typename Energies = Eigen::VectorXd> |
| PBCExport (const std::vector< Atom > &atoms, const Eigen::VectorXd &cell_axes, const std::vector< Shell > &basis, const Coeffs &coefficients, const Occs &occupancies, int space_group, const Energies &energies=Energies(), const std::vector< std::string > &symmetry_labels=std::vector< std::string >(), const std::vector< bool > &spincases=std::vector< bool >()) |
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void | write_space_group (std::ostream &os) const |
| writes the "[SpaceGroup]" section to ostream os
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void | write_operators (std::ostream &os) const |
| writes the "[Operators]" section to ostream os
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void | write_cell_axes (std::ostream &os) const |
| writes the "[CellAxes]" section to ostream os
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void | write (const std::string &filename) const |
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template<typename Coeffs , typename Occs , typename Energies = Eigen::VectorXd> |
| Export (const std::vector< Atom > &atoms, const std::vector< Shell > &basis, const Coeffs &coefficients, const Occs &occupancies, const Energies &energies=Energies(), const std::vector< std::string > &symmetry_labels=std::vector< std::string >(), const std::vector< bool > &spincases=std::vector< bool >(), double coefficient_epsilon=5e-11) |
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void | write_prologue (std::ostream &os) const |
| writes "[Molden Format]" to ostream os
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void | write_atoms (std::ostream &os) const |
| writes the "[Atoms]" section to ostream os
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void | write_basis (std::ostream &os) const |
| writes the "[GTO]" section, as well as optional Cartesian/solid harmonics keywords, to ostream os
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void | write_lcao (std::ostream &os) const |
| writes the "[MO]" section to ostream os
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void | write (std::ostream &os) const |
| writes "prologue", atoms, basis, and LCAOs to ostream os
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void | write (const std::string &filename) const |
| same as write(ostream), but creates new file named filename
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