mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +01:00
104 lines
3.6 KiB
Python
104 lines
3.6 KiB
Python
|
|
import os
|
|
import rpath
|
|
_rpath = os.path.dirname(rpath.__file__) + '/'
|
|
|
|
import numpy as np
|
|
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
|
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
|
from triqs_dft_tools.converters.plovasp.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 range(nproj)]
|
|
ip = 0
|
|
# Mock d-sites
|
|
for isite in range(2):
|
|
for im in range(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 range(2, 4):
|
|
for im in range(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
|
|
# Mock k-mesh
|
|
self.mock_kmesh = {'kpoints': np.zeros((1, 3))}
|
|
# Mock structure
|
|
self.mock_struct = {'qcoords': np.zeros((4, 3))}
|
|
|
|
# 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, self.mock_kmesh, self.mock_struct, 0))
|
|
|
|
proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals)
|
|
|
|
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, self.mock_kmesh, self.mock_struct, 0))
|
|
|
|
proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals)
|
|
|
|
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)
|
|
|