mirror of
https://github.com/triqs/dft_tools
synced 2024-12-26 14:23:38 +01:00
106 lines
4.7 KiB
Python
106 lines
4.7 KiB
Python
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from wrap_generator import *
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module = module_(full_name = "pytriqs.lattice_tools", doc = "Lattice tools (to be improved)")
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module.add_include("<triqs/lattice/brillouin_zone.hpp>")
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module.add_include("<triqs/lattice/tight_binding.hpp>")
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module.add_using("namespace triqs::lattice")
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module.add_using("namespace triqs::arrays")
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module.add_using("namespace triqs")
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module.add_using("r_t = arrays::vector<double>")
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module.add_using("k_t = arrays::vector<double>")
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# --------- Bravais lattice ----------------------------------
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bl = class_( py_type = "BravaisLattice",
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c_type = "bravais_lattice",
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c_type_absolute = "triqs::lattice::bravais_lattice",
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serializable= "tuple",
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)
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bl.add_constructor(signature = "(matrix<double> units, std::vector<r_t> orbital_positions, std::vector<std::string> atom_orb_name)",
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doc = "")
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bl.add_constructor(signature = "(matrix<double> units, std::vector<r_t> orbital_positions)",
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doc = "")
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bl.add_constructor(signature = "(matrix<double> units)",
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doc = "")
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bl.add_constructor(signature = "()",
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doc = "")
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bl.add_property(getter = cfunction(c_name="dim", signature = "int()"),
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doc = "Dimension of the lattice")
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bl.add_property(getter = cfunction(c_name="n_orbitals", signature = "int()"),
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doc = "Number of orbitals")
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bl.add_property(getter = cfunction(c_name="units", signature = "matrix_const_view<double>()"),
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doc = "Base vectors of the lattice")
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bl.add_method(py_name = "lattice_to_real_coordinates",
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c_name = "lattice_to_real_coordinates",
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signature = "r_t(r_t x)",
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doc = "Transform into real coordinates.")
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module.add_class(bl)
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# --------- TightBinding ----------------------------------
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tb = class_( py_type = "TightBinding",
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c_type = "tight_binding",
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c_type_absolute = "triqs::lattice::tight_binding",
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#serializable= "tuple",
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)
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tb.add_constructor(signature = "(bravais_lattice latt, PyObject* hopping)",
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calling_pattern =
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"""
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// We need to rewrite manually the call to the constructor :
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// hopping is a dict : displacement -> matrix
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// we flatten it into 2 vector of vector and matrix resp.
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// for the tight_binding constructor
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// First of all, if it is not a dict, error
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if (!PyDict_Check(hopping)) {PyErr_SetString(PyExc_TypeError, "hopping must be a mapping type (dict)"); return 0;}
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// The arguments for the C++ constructor
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std::vector<std::vector<long>> displs;
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std::vector<matrix<dcomplex>> mats;
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// we loop on the dict // Cf python doc for PyDict_Next
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PyObject *key, *value;
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Py_ssize_t pos = 0;
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while (PyDict_Next(hopping, &pos, &key, &value)) {
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displs.push_back(convert_from_python<std::vector<long>>(key));
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mats.push_back(convert_from_python<matrix<dcomplex>>(value));
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}
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auto result = tight_binding(*latt, displs, mats);
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""",
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doc = " ")
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module.add_class(tb)
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# --------- Module functions ----------------------------------
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module.add_function(name = "hopping_stack",
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signature = "array<dcomplex, 3> (tight_binding TB, array_const_view<double, 2> k_stack)",
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doc = """ """)
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module.add_function(name = "dos",
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signature = "std::pair<array<double, 1>, array<double, 2>> (tight_binding TB, int nkpts, int neps)",
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doc = """ """)
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module.add_function(name = "dos_patch",
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signature = "std::pair<array<double, 1>, array<double, 1>> (tight_binding TB, array<double, 2> triangles, int neps, int ndiv)",
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doc = """ """)
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module.add_function(name = "energies_on_bz_path",
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signature = "array<double, 2> (tight_binding TB, k_t K1, k_t K2, int n_pts)",
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doc = """ """)
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module.add_function(name = "energy_matrix_on_bz_path",
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signature = "array<dcomplex, 3> (tight_binding TB, k_t K1, k_t K2, int n_pts)",
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doc = """ """)
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module.add_function(name = "energies_on_bz_grid",
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signature = "array<double, 2> (tight_binding TB, int n_pts)",
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doc = """ """)
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########################
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## Code generation
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########################
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if __name__ == '__main__' :
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module.generate_code(mako_template = sys.argv[1], wrap_file = sys.argv[2])
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module.generate_py_converter_header(mako_template = sys.argv[3], wrap_file = sys.argv[4])
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