C extensions

The GPAW Python code makes use of some compiled C code in the dynamically linked extension _gpaw.so. In the following it is demonstrated how a C function is made available to Python through a Python extension (more details can be found in the official Python documentation. The wrapper code from c/blas.c shows how to wrap the two BLAS functions daxpy and zaxpy in Python:

PyObject* axpy(PyObject *self, PyObject *args)
  PyObject* alpha;
  PyArrayObject* x;
  PyArrayObject* y;
  if (!PyArg_ParseTuple(args, "OOO", &alpha, &x, &y))
    return NULL;
  integer n = x->dimensions[0];
  for (int d = 1; d < x->nd; d++)
    n *= x->dimensions[d];
  integer incx = 1;
  integer incy = 1;
  if (PyFloat_Check(alpha))
      PyFloatObject* palpha = (PyFloatObject*)alpha;
      daxpy_(&n, &(palpha->ob_fval),
            DOUBLEP(x), &incx,
            DOUBLEP(y), &incy);
      PyComplexObject* palpha = (PyComplexObject*)alpha;
      zaxpy_(&n, (doublecomplex*)(&(palpha->cval)),
             (doublecomplex*)COMPLEXP(x), &incx,
             (doublecomplex*)COMPLEXP(y), &incy);

In c/_gpaw.h and c/_gpaw_so.c, we find:

static PyMethodDef functions[] = {
  {"axpy", axpy, METH_VARARGS, 0},
  {0, 0, 0, 0}

DL_EXPORT(void) init_gpaw(void)
  PyObject* m = Py_InitModule3("_gpaw", functions, doc);
  if (m == NULL)

We could use the C extension code directly as:

import numpy as np
import _gpaw
a = 2.7
x = np.array([1.1, 1.2, 1.3])
y = np.zeros(3)
_gpaw.axpy(a, x, y)

Instead, we wrap the code in a Python function axpy in the file gpaw/utilities/blas.py:

def axpy(alpha, x, y):
    assert x.shape == y.shape
    assert x.flags.contiguous and y.flags.contiguous
    assert x.dtype == y.dtype
    if isinstance(alpha, complex):
        assert x.dtype == complex
        assert isinstance(alpha, float)
    _gpaw.axpy(alpha, x, y)

if not debug:
    axpy = _gpaw.axpy

The Python axpy function takes care of all value and type checking of the arguments to the function. There is therefore no need to do those checks in the C code (where it would be much more cumbersome to code). If the code is run in production mode (debug == False, default), then the Python wrapper function is bypassed for calls to the function.

Versioning of the C-code

Please update the version number in c/_gpaw.h and gpaw/__init__.py whenever changes are made that will make the Python code not work with the old C-code.

Version numbers:

  1. Jun 29, 2022: Compatibilty with numpy-1.23 (MR: !1181).

  2. Sep 7, 2022: Remove old spherical harmonics C-code and add \(\ell=7\) functions (MR: !914)