copy over c files and some of the dft modules

ciderpress/dft/debug_numint.py

@@ -0,0 +1,80 @@
+import ctypes
+
+import numpy as np
+
+from ciderpress.lib import load_library as load_cider_library
+from ciderpress.new_dft.plans import get_cider_exponent
+
+libcider = load_cider_library("libmcider")
+
+
+def get_get_exponent(gg_kwargs):
+    def _get_exponent(rho_data):
+        rho = rho_data[0]
+        sigma = np.einsum("xg,xg->g", rho_data[1:4], rho_data[1:4])
+        tau = rho_data[4]
+        return get_cider_exponent(
+            rho,
+            sigma,
+            tau,
+            a0=gg_kwargs["a0"],
+            grad_mul=0,
+            tau_mul=gg_kwargs["fac_mul"],
+            nspin=1,
+        )[0]
+
+    return _get_exponent
+
+
+def get_nonlocal_features(
+    rho, coords, vvrho, vvweight, vvcoords, get_exponent_r, get_exponent_rp, version="i"
+):
+    thresh = 1e-8
+    nfeat = 12 if version == "i" else 4
+    feat = np.zeros((rho[0].size, nfeat))
+
+    threshind = rho[0] >= thresh
+    coords = coords[threshind]
+    expnt_data = get_exponent_r(rho[:, threshind])
+
+    innerthreshind = vvrho[0] >= thresh
+    vvcoords = vvcoords[innerthreshind]
+    vvweight = vvweight[innerthreshind]
+    vvexpnt_data = get_exponent_rp(vvrho[:, innerthreshind])
+
+    vvf = vvrho[0, innerthreshind] * vvweight
+
+    vvcoords = np.asarray(vvcoords, order="C")
+    coords = np.asarray(coords, order="C")
+    _feat = np.empty((expnt_data.shape[0], nfeat))
+
+    if version == "i":
+        libcider.debug_numint_vi(
+            _feat.ctypes.data_as(ctypes.c_void_p),
+            vvexpnt_data.ctypes.data_as(ctypes.c_void_p),
+            vvf.ctypes.data_as(ctypes.c_void_p),
+            vvcoords.ctypes.data_as(ctypes.c_void_p),
+            coords.ctypes.data_as(ctypes.c_void_p),
+            ctypes.c_int(vvcoords.shape[0]),
+            ctypes.c_int(coords.shape[0]),
+        )
+    else:
+        if version == "j":
+            fn = libcider.debug_numint_vj
+        elif version == "k":
+            fn = libcider.debug_numint_vk
+        else:
+            raise ValueError("Version must be i, j, or k")
+        fn(
+            _feat.ctypes.data_as(ctypes.c_void_p),
+            vvexpnt_data.ctypes.data_as(ctypes.c_void_p),
+            expnt_data.ctypes.data_as(ctypes.c_void_p),
+            vvf.ctypes.data_as(ctypes.c_void_p),
+            vvcoords.ctypes.data_as(ctypes.c_void_p),
+            coords.ctypes.data_as(ctypes.c_void_p),
+            ctypes.c_int(vvcoords.shape[0]),
+            ctypes.c_int(coords.shape[0]),
+            ctypes.c_double(2.0),
+        )
+    feat[threshind, :] = _feat
+    return feat