Initial commit. Stage one work done.

scratch_scan_probe.py

@@ -0,0 +1,28 @@
+import sys, numpy as np
+import jax; jax.config.update("jax_enable_x64", True)
+sys.path.insert(0, "libxc")
+import funxc
+from pylibxc import LibXCFunctional
+
+# spread of points: vary rho, sigma, tau to hit small/moderate/large s and alpha
+rho = np.array([[0.5,0.5],[0.3,0.2],[1.0,0.8],[0.1,0.1],[2.0,1.0],[0.05,0.04]])
+sigma = np.array([[0.1,0.05,0.1],[0.02,0.01,0.02],[0.5,0.3,0.4],
+                  [0.001,0.0005,0.001],[3.0,2.0,2.5],[1e-4,5e-5,1e-4]])
+tau = np.array([[0.3,0.3],[0.2,0.15],[0.9,0.7],[0.05,0.05],[1.5,0.8],[0.02,0.015]])
+lapl = np.zeros_like(tau)
+
+lf = LibXCFunctional("MGGA_X_SCAN","polarized")
+o = 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_zk=o["zk"].reshape(-1); lib_vrho=o["vrho"].reshape(-1,2)
+f=funxc.functional("MGGA_X_SCAN",polarized=True)
+fx=f.exc_vxc(rho,sigma,lapl,tau)
+fz=np.asarray(fx["zk"]).reshape(-1); fv=np.asarray(fx["vrho"])
+print("pt   lib_zk         fx_zk          relerr_zk    relerr_vrhoA  relerr_vrhoB")
+for i in range(len(rho)):
+    rz=(fz[i]-lib_zk[i])/lib_zk[i]
+    ra=(fv[i,0]-lib_vrho[i,0])/lib_vrho[i,0]
+    rb=(fv[i,1]-lib_vrho[i,1])/lib_vrho[i,1]
+    print(f"{i}  {lib_zk[i]: .6e}  {fz[i]: .6e}  {rz: .2e}  {ra: .2e}  {rb: .2e}")