Initial commit. Stage one work done.

scratch_scan_cmp.py

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+import sys, numpy as np
+import jax; jax.config.update("jax_enable_x64", True)
+sys.path.insert(0, "tests")
+sys.path.insert(0, "libxc")
+from libxc_reference import load_input, load_regression
+import funxc
+
+inp = load_input("Li")
+rho, sigma, lapl, tau = inp["rho"], inp["sigma"], inp["lapl"], inp["tau"]
+ref1 = load_regression("mgga_x", "mgga_x_scan", "Li", "pol", 1)
+
+# installed library
+from pylibxc import LibXCFunctional
+lf = LibXCFunctional("MGGA_X_SCAN", "polarized")
+out = lf.compute({
+    "rho": np.ascontiguousarray(rho.reshape(-1)),
+    "sigma": np.ascontiguousarray(sigma.reshape(-1)),
+    "lapl": np.ascontiguousarray(lapl.reshape(-1)),
+    "tau": np.ascontiguousarray(tau.reshape(-1)),
+})
+lib_vrho = out["vrho"].reshape(-1,2)
+
+f = funxc.functional("MGGA_X_SCAN", polarized=True)
+fout = f.exc_vxc(rho, sigma, lapl, tau)
+fx_vrho = np.asarray(fout["vrho"])
+
+print("idx   golden_vrhoB      library_vrhoB     funxc_vrhoB")
+for i in [3,5]:
+    print(i, f"{ref1['vrho(b)'][i]: .10e}  {lib_vrho[i,1]: .10e}  {fx_vrho[i,1]: .10e}")
+    print("   rho:", rho[i], "sigma:", sigma[i], "tau:", tau[i])