Test gg

tests/test_gaunt_gauge.py

@@ -0,0 +1,75 @@
+from vampyr import vampyr3d as vp
+from orbital4c import orbital as orb
+from orbital4c import complex_fcn as cf
+import numpy as np
+import pytest
+from scipy.special import legendre, laguerre, erf, gamma
+from scipy.special import gamma
+from scipy.constants import hbar
+from orbital4c import nuclear_potential as nucpot
+import two_electron as te
+
+c = 137
+
+mra = vp.MultiResolutionAnalysis(box=[-60,60], order=6)
+prec = 1.0e-4
+orb.orbital4c.light_speed = c
+orb.orbital4c.mra = mra
+cf.complex_fcn.mra = mra
+
+def make_gauss_tree(a = 3.0, b = 0, o = [0.1, 0.2, 0.3]):
+    a = 3.0
+    if (b == 0):
+        b = np.sqrt(a/np.pi)**3
+    gauss = vp.GaussFunc(b, a, o)
+    gauss_tree = vp.FunctionTree(mra)
+    vp.advanced.build_grid(out=gauss_tree, inp=gauss)
+    vp.advanced.project(prec=prec, out=gauss_tree, inp=gauss)
+    gauss_tree.normalize()
+    return gauss_tree
+
+def make_two_spinors():    
+    comp1 = cf.complex_fcn()
+    comp2 = cf.complex_fcn()
+    comp1.copy_fcns(real = make_gauss_tree(a=4.0, b=2, o=[0.1, 0.1, 0.1]),
+                    imag = make_gauss_tree(a=4.0, b=2, o=[0.1, 0.2, 0.2]))
+    comp2.copy_fcns(real = make_gauss_tree(a=4.0, b=2),
+                    imag = make_gauss_tree(a=4.0, b=2))
+
+    spinorb1 = orb.orbital4c()
+    spinorb1.copy_components(La = comp1, Lb=comp2)
+
+    spinorb2 = orb.orbital4c()
+    spinorb2.copy_components(La = comp1, Lb=comp2, Sa = comp2, Sb = comp2)
+
+    return spinorb1, spinorb2
+
+def test_gaunt():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGauntPert(spinorb1, spinorb2, mra, prec)
+    assert val == pytest.approx(-0.15280516826011337)
+
+def test_gauge_delta():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGaugeDelta(spinorb1, spinorb2, mra, prec)
+    assert val == pytest.approx( -0.07640411954534392)
+
+def test_gaugePertA():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGaugePertA(spinorb1, spinorb2, mra, prec, 'ABGV')
+    assert val == pytest.approx(  0.03479948721660901)
+
+def test_gaugePertB():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGaugePertB(spinorb1, spinorb2, mra, prec, 'ABGV')
+    assert val == pytest.approx( -0.04160707840790333)
+
+def test_gaugePertC():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGaugePertC(spinorb1, spinorb2, mra, prec, 'ABGV')
+    assert val == pytest.approx( -0.041603919995141604)
+
+def test_gaugePertD():
+    spinorb1, spinorb2 = make_two_spinors()
+    val = te.calcGaugePertD(spinorb1, spinorb2, mra, prec, 'ABGV')
+    assert val == pytest.approx( -0.11800712803427525)