Finite rect lat constant driving far field "ccd"

Former-commit-id: 69fc0ebe1eba8701743d6883f877e5df70f4477d

misc/finiterectlat-constant-driving.py

@@ -11,6 +11,10 @@ ap.add_argument("-o", "--output", type=str, required=False, help='output path (i
 ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
 ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
 ap.add_argument("-g", "--save-gradually", action='store_true', help="saves the partial result after computing each irrep")
+ap.add_argument("-S", "--symmetry-adapted", default=None, help="Use a symmetry-adapted basis of a given point group instead of individual spherical harmonics")
+ap.add_argument("-d", "--ccd-distance", type=float, default=math.nan, help='Far-field "CCD" distance from the sample')
+ap.add_argument("-D", "--ccd-size", type=float, default=math.nan, help='Far-field "CCD" width and heighth')
+ap.add_argument("-R", "--ccd-resolution", type=int, default=101, help='Far-field "CCD" resolution')
 
 #ap.add_argument("--irrep", type=str, default="none", help="Irrep subspace (irrep index from 0 to 7, irrep label, or 'none' for no irrep decomposition")
 
@@ -41,6 +45,20 @@ from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
 from qpms.symmetries import point_group_info
 eh = eV/hbar
 
+def cleanarray(a, atol=1e-10, copy=True):
+    a = np.array(a, copy=copy)
+    sieve = abs(a.real) < atol
+    a[sieve] = 1j * a[sieve].imag
+    sieve = abs(a.imag) < atol
+    a[sieve] = a[sieve].real
+    return a
+
+def nicerot(a, atol=1e-10, copy=True): #gives array a "nice" phase
+    a = np.array(a, copy=copy)
+    i = np.argmax(abs(a))
+    a = a / a[i] * abs(a[i])
+    return a
+
 dbgmsg_enable(DebugFlags.INTEGRATION)
 
 #Particle positions
@@ -67,13 +85,30 @@ outfile_tmp = defaultprefix + ".tmp" if a.output is None else a.output + ".tmp"
 nelem = len(bspec)
 phases = np.exp(1j*np.dot(ss.positions[:,:2], np.array(a.wavevector)))
 driving_full = np.zeros((nelem, ss.fecv_size),dtype=complex)
-for y in range(nelem):
+if a.symmetry_adapted is not None:
-    driving_full[y,y::nelem] = phases
+    ss1, ssw1 = ScatteringSystem.create(particles=[Particle((0,0,0), ap.tmgen, bspec)], medium=medium, omega=omega, 
+                    sym=FinitePointGroup(point_group_info[a.symmetry_adapted]))
+    fvcs1 = np.empty((nelem, nelem), dtype=complex)
+    y = 0
+    iris1 = []
+    for iri1 in range(ss1.nirreps):
+        for j in range(ss1.saecv_sizes[iri1]):
+            pvc1 = np.zeros((ss1.saecv_sizes[iri1],), dtype=complex)
+            fvcs1[y] = ss1.unpack_vector(pvc1, iri1)
+            fvcs1[y] = cleanarray(nicerot(fvcs1[y], copy=False), copy=False)
+            driving_full[y] = (phases[:, None] * fvcs1[y][None,:]).flatten()
+            y += 1
+            iris1.append(iri1)
+    iris1 = np.array(iris1)
+else:
+    for y in range(nelem):
+        driving_full[y,y::nelem] = phases
 
 
 scattered_full = np.zeros((nelem, ss.fecv_size),dtype=complex)
 scattered_ir = [None for iri in range(ss.nirreps)]
 
+ir_contained = np.ones((nelem, ss.nirreps), dtype=bool)
 
 for iri in range(ss.nirreps):
     logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
@@ -84,14 +119,17 @@ for iri in range(ss.nirreps):
     #translation_matrix = ss.translation_matrix_packed(wavenumber, iri, BesselType.REGULAR) + np.eye(ss.saecv_sizes[iri]) 
     #logging.info("auxillary translation matrix created")
 
-    scattered_ir[iri] = np.empty((nelem, ss.saecv_sizes[iri]), dtype=complex)
+    scattered_ir[iri] = np.zeros((nelem, ss.saecv_sizes[iri]), dtype=complex)
-    scattered_ir_unpacked = np.empty((nelem, ss.fecv_size), dtype=complex)
+    scattered_ir_unpacked = np.zeros((nelem, ss.fecv_size), dtype=complex)
 
     for y in range(nelem):
         ã = driving_full[y]
+        ãi = cleanarray(ss.pack_vector(ã, iri), copy=False)
+        if np.all(ãi == 0):
+            ir_contained[y, iri] = False
+            continue
         Tã  = ssw.apply_Tmatrices_full(ã)
         Tãi = ss.pack_vector(Tã, iri)
-        ãi = ss.pack_vector(ã, iri)
         fi = LU(Tãi)
         scattered_ir[iri][y] = fi
         scattered_ir_unpacked[y] = ss.unpack_vector(fi, iri)
@@ -106,13 +144,36 @@ for iri in range(ss.nirreps):
                  )
         logging.info("partial results saved to %s"%iriout)
 
+t, l, m = bspec.tlm()
+
+if not math.isnan(a.ccd_distance):
+    logging.info("Computing the far fields")
+    ccd_size = (20 * a.ccd_distance / (max(Nx*px, Ny*py) * ssw.wavenumber.real)) if math.isnan(a.ccd_size) else a.ccd_size
+    ccd_x = np.linspace(-ccd_size/2, ccd_size/2, a.ccd_resolution)
+    ccd_y = np.linspace(-ccd_size/2, ccd_size/2, a.ccd_resolution)
+    ccd_grid = np.meshgrid(ccd_x, ccd_y, (a.ccd_distance,), indexing='ij')
+    ccd_points = np.stack(ccd_grid, axis=-1).squeeze(axis=-2)
+    print(ccd_points.shape)
+    ccd_fields = np.empty((nelem,) + ccd_points.shape, dtype=complex)
+    for y in range(nelem):
+        ccd_fields[y] = ssw.scattered_E(scattered_full[y], ccd_points, btyp=BesselType.HANKEL_PLUS)
+    print(ccd_fields.shape)
+    logging.info("Far fields done")
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
 np.savez(outfile, meta=vars(a), 
 		 omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, 
                  positions = ss.positions[:,:2],
                  scattered_ir_packed = scattered_ir, 
-                 scattered_full = scattered_full, 
+                 scattered_full = scattered_full,
+                 ir_contained = ir_contained,
+                 t=t, l=l, m=m,
+                 iris1 = iris1 if (a.symmetry_adapted is not None) else None,
+                 irnames1 = ss1.irrep_names if (a.symmetry_adapted is not None) else None,
+                 fvcs1 = fvcs1 if (a.symmetry_adapted is not None) else None,
+                 #ccd_size = ccd_size if not math.isnan(a.ccd_distance) else None,
+                 ccd_points = ccd_points if not math.isnan(a.ccd_distance) else None,
+                 ccd_fields = ccd_fields if not math.isnan(a.ccd_distance) else None,
        )
 logging.info("Saved to %s" % outfile)
 
@@ -141,17 +202,30 @@ if a.plot or (a.plot_out is not None):
     from matplotlib import pyplot as plt, cm
     t, l, m = bspec.tlm()
     phasecm = cm.twilight
+    pmcm = cm.bwr
+    abscm = cm.plasma 
 
-    fig, axes = plt.subplots(nelem, 12, figsize=(figscale*12, figscale*nelem))
+    fig, axes = plt.subplots(nelem, 12 if math.isnan(a.ccd_distance) else 15, figsize=(figscale*(12 if math.isnan(a.ccd_distance) else 15), figscale*nelem))
-    for yp in range(0,3):
+    for yp in range(0,3): # TODO xy-dipoles instead?
         axes[0,4*yp+0].set_title("abs / %s,%d,%+d"%('E' if t[yp]==2 else 'M', l[yp], m[yp],))
         axes[0,4*yp+1].set_title("arg / %s,%d,%+d"%('E' if t[yp]==2 else 'M', l[yp], m[yp],))
         axes[0,4*yp+2].set_title("Fabs / %s,%d,%+d"%('E' if t[yp]==2 else 'M', l[yp], m[yp],))
         axes[0,4*yp+3].set_title("Farg / %s,%d,%+d"%('E' if t[yp]==2 else 'M', l[yp], m[yp],))
+    if not math.isnan(a.ccd_distance):
+        axes[0,12].set_title("$E_{xy}$ @ $z = %g; \phi$" % a.ccd_distance)
+        axes[0,13].set_title("$E_{xy}$ @ $z = %g; \phi + \pi/2$" % a.ccd_distance)
+        axes[0,14].set_title("$E_{z}$ @ $z = %g$" % a.ccd_distance)
 
     for y in range(nelem):
-        axes[y,0].set_ylabel("%s,%d,%+d"%('E' if t[y]==2 else 'M', l[y], m[y],))
         fulvec = scattered_full[y]
+        if a.symmetry_adapted is not None:
+            driving_nonzero_y = [j for j in range(nelem) if abs(fvcs1[y,j]) > 1e-5]
+            driving_descr = ss1.irrep_names[iris1[y]].join((str(fvcs[y,j]) +
+"(%s, %d, %+d) " % (("E" if t[j] == 2 else "M"), l[j], m[j]) for j in
+driving_nonzero_y)) # TODO shorten the complex number precision
+        else:
+            driving_descr = "%s,%d,%+d"%('E' if t[y]==2 else 'M', l[y], m[y],)
+        axes[y,0].set_ylabel(driving_descr)
         vecgrid = fullvec2grid(fulvec)
         vecgrid_ff = np.fft.fftshift(np.fft.fft2(vecgrid, axes=(0,1)),axes=(0,1))
         lemax = np.amax(abs(vecgrid))
@@ -165,7 +239,21 @@ if a.plot or (a.plot_out is not None):
             else:
                 for c in range(0,4):
                     axes[y,yp*4+c].tick_params(bottom=False, left=False, labelbottom=False, labelleft=False)
-    
+        if not math.isnan(a.ccd_distance):
+            fxye=(-ccd_size/2, ccd_size/2, -ccd_size/2, ccd_size/2)
+            e2vmax = np.amax(np.linalg.norm(ccd_fields[y], axis=-1)**2)
+            print(np.sum(abs(ccd_fields[y,...,:2].real)**2).shape)
+            axes[y, 12].imshow(np.sum(abs(ccd_fields[y,...,:2].real)**2, axis=-1),
+origin="lower",vmax=e2vmax, extent=fxye, cmap=abscm)
+            axes[y, 12].streamplot(ccd_points[...,1], ccd_points[...,0],
+ccd_fields[y,...,1].real, ccd_fields[y,...,0].real)
+            axes[y, 13].imshow(np.sum(abs(ccd_fields[y,...,:2].imag)**2, axis=-1) ,
+origin="lower",vmax=e2vmax, extent=fxye, cmap=abscm)
+            axes[y, 13].streamplot(ccd_points[...,1], ccd_points[...,0],
+ccd_fields[y,...,1].imag, ccd_fields[y,...,0].imag)
+            zplot = abs(ccd_fields[y,...,2])**2
+            axes[y, 14].imshow(zplot, origin='lower', extent=fxye, cmap=abscm)
+            axes[y, 14].text(0.5, 0.5, '%g' % np.amax(zplot)/e2vmax, horizontalalignment='center', verticalalignment='center', transform=axes[y,14].transAxes)
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
     fig.savefig(plotfile)