Added a test suite for ProjectorGroup class

A preliminary test suite for class 'ProjectorGroup' was added.
Currently, only a simplest test is performed testing that
after the input is processed the resulting projectors selected
within a given energy window are corret.

python/converters/vasp/test/plotools/projgroups.out

@@ -0,0 +1,115 @@
+pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]}
+3  8
+    1  (2.5198055198e-08+0j)
+    2  (2.51956215891e-08+0j)
+    3  (-1.39707700703e-12+0j)
+    4  (2.51956464581e-08+0j)
+    5  (-9.58669992349e-14+0j)
+    1  (0.423249542713+0j)
+    2  (0.441459685564+0j)
+    3  (5.45383349593e-10+0j)
+    4  (0.441459536552+0j)
+    5  (-5.07696386694e-15+0j)
+    1  (-0.624317586422+0j)
+    2  (0.299283236265+0j)
+    3  (3.00651912255e-08+0j)
+    4  (0.299281418324+0j)
+    5  (-5.44629513472e-14+0j)
+    1  (-2.9753928743e-07+0j)
+    2  (-0.495364636183+0j)
+    3  (1.61749496311e-14+0j)
+    4  (0.495365083218+0j)
+    5  (2.86656725024e-08+0j)
+    1  (2.31630860326e-12+0j)
+    2  (-2.07712407274e-08+0j)
+    3  (6.79555596435e-05+0j)
+    4  (2.07689296872e-08+0j)
+    5  (-0.686951518059+0j)
+    1  (-2.55608547661e-08+0j)
+    2  (1.27339729872e-08+0j)
+    3  (-0.749936163425+0j)
+    4  (1.27377095538e-08+0j)
+    5  (-6.18639533059e-05+0j)
+3  8
+    1  (-7.42354511196e-10+0j)
+    2  (-0.407458901405+0j)
+    3  (-0.132825627923+0j)
+    4  (-1.12258624618e-09+0j)
+    5  (0.230060741305+0j)
+    1  (-0.529840826988+0j)
+    2  (1.02242869726e-09+0j)
+    3  (1.47169805231e-08+0j)
+    4  (0.529840826988+0j)
+    5  (8.58095106082e-09+0j)
+    1  (-5.59593660299e-09+0j)
+    2  (-0.46026712656+0j)
+    3  (-0.189698129892+0j)
+    4  (-3.64733043767e-09+0j)
+    5  (0.328566819429+0j)
+    1  (-5.92653073284e-08+0j)
+    2  (-0.511403858662+0j)
+    3  (0.342116594315+0j)
+    4  (-5.81566510505e-08+0j)
+    5  (-0.592563331127+0j)
+    1  (9.17969966707e-09+0j)
+    2  (3.7528921637e-10+0j)
+    3  (0.743389487267+0j)
+    4  (-7.80711495452e-09+0j)
+    5  (0.429196119308+0j)
+    1  (-0.60352396965+0j)
+    2  (5.06060757743e-07+0j)
+    3  (1.02901012156e-07+0j)
+    4  (-0.60352396965+0j)
+    5  (-1.76288821763e-07+0j)
+3  7
+    1  (-0.157831609249+0j)
+    2  (0.157831639051+0j)
+    3  (1.93573299612e-08+0j)
+    4  (0.157831639051+0j)
+    5  (5.40782289825e-14+0j)
+    1  (-1.07380124348e-07+0j)
+    2  (-0.227066069841+0j)
+    3  (-1.22580686934e-07+0j)
+    4  (0.227065965533+0j)
+    5  (0.299297988415+0j)
+    1  (0.115845791996+0j)
+    2  (0.057922616601+0j)
+    3  (0.13223952055+0j)
+    4  (0.0579231306911+0j)
+    5  (3.36705625159e-07+0j)
+    1  (0.159106343985+0j)
+    2  (0.0795532241464+0j)
+    3  (-0.240490317345+0j)
+    4  (0.0795530825853+0j)
+    5  (1.18692518924e-07+0j)
+    1  (3.98122104173e-08+0j)
+    2  (-0.241537705064+0j)
+    3  (-6.01558127755e-08+0j)
+    4  (0.241537734866+0j)
+    5  (-0.421558618546+0j)
+3  7
+    1  (7.91286647317e-10+0j)
+    2  (3.03037844818e-10+0j)
+    3  (0.204362645745+0j)
+    4  (4.89190632447e-10+0j)
+    5  (-0.353966474533+0j)
+    1  (9.13699960137e-09+0j)
+    2  (1.0438577086e-10+0j)
+    3  (-0.42577791214+0j)
+    4  (-6.95880419954e-09+0j)
+    5  (-0.245822981+0j)
+    1  (0.368288576603+0j)
+    2  (1.67113629601e-08+0j)
+    3  (-1.44080747333e-10+0j)
+    4  (0.365979760885+0j)
+    5  (1.25375620996e-09+0j)
+    1  (0.365983724594+0j)
+    2  (-2.74820233237e-09+0j)
+    3  (1.77222470032e-09+0j)
+    4  (-0.368292748928+0j)
+    5  (7.90098320103e-10+0j)
+    1  (-3.99936368467e-08+0j)
+    2  (0.546248733997+0j)
+    3  (-2.91795543284e-09+0j)
+    4  (-2.16134438347e-07+0j)
+    5  (1.55786352707e-08+0j)

python/converters/vasp/test/plotools/test_projgroups.py

@@ -0,0 +1,55 @@
+
+import numpy as np
+import vaspio
+from inpconf import ConfigParameters
+from plotools import ProjectorShell, ProjectorGroup
+import mytest
+
+################################################################################
+#
+# TestProjectorGroup
+#
+################################################################################
+class TestProjectorGroup(mytest.MyTestCase):
+    """
+    Class:
+
+    ProjectorGroup(sh_pars, proj_raw)
+
+    Scenarios:
+    - compare output for a correct input
+    """
+# Scenario 1
+    def test_example(self):
+        conf_file = 'example.cfg'
+        pars = ConfigParameters(conf_file)
+        pars.parse_input()
+        print pars.groups
+        vasp_data = vaspio.VaspData('./')
+
+        efermi = vasp_data.doscar.efermi
+        eigvals = vasp_data.eigenval.eigs - efermi
+
+        shells = [ProjectorShell(pars.shells[0], vasp_data.plocar.plo)]
+        proj_gr = ProjectorGroup(pars.groups[0], shells, eigvals)
+
+#        proj_sh.select_projectors(ib_win, nb_min, nb_max)
+#
+        testout = 'projgroups.out.test'
+        nion, ns, nk, nbtot, nlm = proj_gr.shells[0].proj_win.shape
+        with open(testout, 'wt') as f:
+            f.write("pars: %s\n"%(pars.groups[0]))
+            for ion in xrange(nion):
+                for isp in xrange(ns):
+                    for ik in xrange(nk):
+                        ib1 = proj_gr.ib_win[ik, 0, 0]
+                        ib2 = proj_gr.ib_win[ik, 0, 1]
+                        f.write("%i  %i\n"%(ib1, ib2))
+                        for ib in xrange(ib2 - proj_gr.nb_min + 1):
+                            for ilm in xrange(nlm):
+                                p = proj_gr.shells[0].proj_win[ion, isp, ik, ib, ilm]
+                                f.write("%5i  %s\n"%(ilm+1, p))
+
+        expected_file = 'projgroups.out'
+        self.assertFileEqual(testout, expected_file)
+