From 5585e81f7d4cdc426d42c1067222981654f23b3d Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Thu, 19 Nov 2015 15:56:30 +0100
Subject: [PATCH] Added two tests for 'get_block_matrix_map()'

Two tests have been added for testing the basic functionality with
NORMION being either False or True.
---
 python/vasp/test/_proj_group/block_matrix.cfg |  13 +++
 .../vasp/test/_proj_group/test_block_map.py   | 101 ++++++++++++++++++
 2 files changed, 114 insertions(+)
 create mode 100644 python/vasp/test/_proj_group/block_matrix.cfg
 create mode 100644 python/vasp/test/_proj_group/test_block_map.py

diff --git a/python/vasp/test/_proj_group/block_matrix.cfg b/python/vasp/test/_proj_group/block_matrix.cfg
new file mode 100644
index 00000000..c143de4e
--- /dev/null
+++ b/python/vasp/test/_proj_group/block_matrix.cfg
@@ -0,0 +1,13 @@
+
+[Group 1]
+EWINDOW = -10.0  4.0
+SHELLS = 1 2
+
+[Shell 1]
+LSHELL = 2
+IONS = 1 2
+
+[Shell 2]
+LSHELL = 1
+IONS = 3 4
+
diff --git a/python/vasp/test/_proj_group/test_block_map.py b/python/vasp/test/_proj_group/test_block_map.py
new file mode 100644
index 00000000..e72af292
--- /dev/null
+++ b/python/vasp/test/_proj_group/test_block_map.py
@@ -0,0 +1,101 @@
+
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
+import numpy as np
+import vaspio
+import elstruct
+from inpconf import ConfigParameters
+from proj_shell import ProjectorShell
+from proj_group import ProjectorGroup
+import mytest
+
+################################################################################
+#
+# TestBlockMap
+#
+################################################################################
+class TestBlockMap(mytest.MyTestCase):
+    """
+    Function:
+
+    def ProjectorGroup.get_block_matrix_map()
+
+    Scenarios:
+    - **test** block matrix for NORMION = False
+    - **test** block matrix for NORMION = True
+    """
+    def setUp(self):
+# Mock data
+        self.mock_eigvals = np.zeros((1, 11, 1))
+
+        nproj = 16
+        self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=np.complex128)
+        self.mock_proj_params = [{} for i in xrange(nproj)]
+        ip = 0
+# Mock d-sites
+        for isite in xrange(2):
+            for im in xrange(5):
+                self.mock_proj_params[ip]['label'] = 'd-orb'
+                self.mock_proj_params[ip]['isite'] = isite + 1
+                self.mock_proj_params[ip]['l'] = 2
+                self.mock_proj_params[ip]['m'] = im
+                ip += 1
+# Mock p-sites
+        for isite in xrange(2, 4):
+            for im in xrange(3):
+                self.mock_proj_params[ip]['label'] = 'p-orb'
+                self.mock_proj_params[ip]['isite'] = isite + 1
+                self.mock_proj_params[ip]['l'] = 1
+                self.mock_proj_params[ip]['m'] = im
+                ip += 1
+
+# Scenario 1
+    def test_normion_false(self):
+        conf_file = _rpath + 'block_matrix.cfg'
+        self.pars = ConfigParameters(conf_file)
+        self.pars.parse_input()
+
+        shells = []
+        for sh_par in self.pars.shells:
+            shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0))
+
+        proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals, 0)
+
+        proj_gr.normion = False
+        block_maps, ndim = proj_gr.get_block_matrix_map()
+
+        ndim_exp = 16
+        block_maps_exp = [[{'bmat_range': (0, 5), 'shell_ion': (0, 0)},
+                           {'bmat_range': (5, 10), 'shell_ion': (0, 1)},
+                           {'bmat_range': (10, 13), 'shell_ion': (1, 0)},
+                           {'bmat_range': (13, 16), 'shell_ion': (1, 1)}]]
+
+        self.assertEqual(ndim, ndim_exp)
+        self.assertEqual(block_maps, block_maps_exp)
+
+# Scenario 2
+    def test_normion_true(self):
+        conf_file = _rpath + 'block_matrix.cfg'
+        self.pars = ConfigParameters(conf_file)
+        self.pars.parse_input()
+
+        shells = []
+        for sh_par in self.pars.shells:
+            shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0))
+
+        proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals, 0)
+
+        proj_gr.normion = True
+        block_maps, ndim = proj_gr.get_block_matrix_map()
+
+        ndim_exp = 5
+        block_maps_exp = [[{'bmat_range': (0, 5), 'shell_ion': (0, 0)}],
+                          [{'bmat_range': (0, 5), 'shell_ion': (0, 1)}],
+                          [{'bmat_range': (0, 3), 'shell_ion': (1, 0)}],
+                          [{'bmat_range': (0, 3), 'shell_ion': (1, 1)}]]
+
+        self.assertEqual(ndim, ndim_exp)
+        self.assertEqual(block_maps, block_maps_exp)
+