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https://github.com/triqs/dft_tools
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0de5b930f1
The k-phases turned out to be already included at VASP level. The previous changes are commented out. However, the dependence of `ProjectorShell` on `kmesh` and `struct` remains and the tests are fixed accordingly.
104 lines
3.6 KiB
Python
104 lines
3.6 KiB
Python
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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import mytest
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################################################################################
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#
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# TestBlockMap
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#
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################################################################################
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class TestBlockMap(mytest.MyTestCase):
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"""
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Function:
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def ProjectorGroup.get_block_matrix_map()
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Scenarios:
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- **test** block matrix for NORMION = False
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- **test** block matrix for NORMION = True
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"""
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def setUp(self):
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# Mock data
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self.mock_eigvals = np.zeros((1, 11, 1))
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nproj = 16
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self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=np.complex128)
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self.mock_proj_params = [{} for i in xrange(nproj)]
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ip = 0
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# Mock d-sites
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for isite in xrange(2):
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for im in xrange(5):
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self.mock_proj_params[ip]['label'] = 'd-orb'
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self.mock_proj_params[ip]['isite'] = isite + 1
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self.mock_proj_params[ip]['l'] = 2
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self.mock_proj_params[ip]['m'] = im
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ip += 1
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# Mock p-sites
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for isite in xrange(2, 4):
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for im in xrange(3):
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self.mock_proj_params[ip]['label'] = 'p-orb'
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self.mock_proj_params[ip]['isite'] = isite + 1
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self.mock_proj_params[ip]['l'] = 1
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self.mock_proj_params[ip]['m'] = im
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ip += 1
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# Mock k-mesh
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self.mock_kmesh = {'kpoints': np.zeros((1, 3))}
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# Mock structure
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self.mock_struct = {'qcoords': np.zeros((4, 3))}
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# Scenario 1
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def test_normion_false(self):
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conf_file = _rpath + 'block_matrix.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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shells = []
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for sh_par in self.pars.shells:
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shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, self.mock_kmesh, self.mock_struct, 0))
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proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals)
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proj_gr.normion = False
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block_maps, ndim = proj_gr.get_block_matrix_map()
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ndim_exp = 16
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block_maps_exp = [[{'bmat_range': (0, 5), 'shell_ion': (0, 0)},
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{'bmat_range': (5, 10), 'shell_ion': (0, 1)},
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{'bmat_range': (10, 13), 'shell_ion': (1, 0)},
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{'bmat_range': (13, 16), 'shell_ion': (1, 1)}]]
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self.assertEqual(ndim, ndim_exp)
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self.assertEqual(block_maps, block_maps_exp)
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# Scenario 2
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def test_normion_true(self):
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conf_file = _rpath + 'block_matrix.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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shells = []
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for sh_par in self.pars.shells:
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shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, self.mock_kmesh, self.mock_struct, 0))
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proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals)
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proj_gr.normion = True
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block_maps, ndim = proj_gr.get_block_matrix_map()
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ndim_exp = 5
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block_maps_exp = [[{'bmat_range': (0, 5), 'shell_ion': (0, 0)}],
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[{'bmat_range': (0, 5), 'shell_ion': (0, 1)}],
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[{'bmat_range': (0, 3), 'shell_ion': (1, 0)}],
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[{'bmat_range': (0, 3), 'shell_ion': (1, 1)}]]
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self.assertEqual(ndim, ndim_exp)
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self.assertEqual(block_maps, block_maps_exp)
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