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https://github.com/triqs/dft_tools
synced 2024-09-27 20:11:00 +02:00
Added implementation for NORMION = True
The mapping for NORMION = True has been implemented. Also, the orthogonalization loop has been fixed. First of all, orthogonalization should be done separately for each block map 'bl_map'. Second, one has to take into account that the orbital dimensions of the block matrix can vary from block to block. To make that the overlap matrix is non-singular one, thus, has to pass to 'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat' corresponding to the current block. Two tests to check the simplest cases have been added.
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@ -138,8 +138,19 @@ class ProjectorGroup:
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# Determine the dimension of the projector matrix
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# Determine the dimension of the projector matrix
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# and map the blocks to the big matrix
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# and map the blocks to the big matrix
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if self.normion:
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if self.normion:
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# TODO: add the case of 'normion = True'
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block_maps = []
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raise NotImplementedError("'NORMION = True' is not yet implemented")
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ndim = 0
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for ish in self.ishells:
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_shell = self.shells[ish]
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nion, ns, nk, nlm, nb_max = _shell.proj_win.shape
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ndim = max(ndim, nlm)
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for ion in xrange(nion):
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i1_bl = 0
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i2_bl = nlm
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block = {'bmat_range': (i1_bl, i2_bl)}
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block['shell_ion'] = (ish, ion)
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bl_map = [block]
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block_maps.append(bl_map)
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else:
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else:
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block_maps = []
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block_maps = []
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@ -165,17 +176,17 @@ class ProjectorGroup:
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for ik in xrange(nk):
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for ik in xrange(nk):
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nb = self.ib_win[ik, isp, 1] - self.ib_win[ik, isp, 0] + 1
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nb = self.ib_win[ik, isp, 1] - self.ib_win[ik, isp, 0] + 1
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# Combine all projectors of the group to one block projector
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# Combine all projectors of the group to one block projector
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p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point!
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for bl_map in block_maps:
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for bl_map in block_maps:
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p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
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for ibl, block in enumerate(bl_map):
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for ibl, block in enumerate(bl_map):
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i1, i2 = block['bmat_range']
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i1, i2 = block['bmat_range']
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ish, ion = block['shell_ion']
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ish, ion = block['shell_ion']
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shell = self.shells[ish]
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shell = self.shells[ish]
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p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
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p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
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# Now orthogonalize the obtained block projector
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# Now orthogonalize the obtained block projector
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p_orth, overl, eig = self.orthogonalize_projector_matrix(p_mat)
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ibl_max = i2
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p_orth, overl, eig = self.orthogonalize_projector_matrix(p_mat[:ibl_max, :nb])
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# Distribute projectors back using the same mapping
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# Distribute projectors back using the same mapping
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for bl_map in block_maps:
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for ibl, block in enumerate(bl_map):
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for ibl, block in enumerate(bl_map):
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i1, i2 = block['bmat_range']
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i1, i2 = block['bmat_range']
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ish, ion = block['shell_ion']
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ish, ion = block['shell_ion']
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22
python/vasp/test/_proj_group/projortho_normion.out
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python/vasp/test/_proj_group/projortho_normion.out
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@ -0,0 +1,22 @@
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density matrix: [[[[ 0.53073815 0.00000001 -0. -0.00000002 0. ]
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[ 0.00000001 0.53074869 0. 0.00000002 -0.00000001]
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[-0. 0. 0.54606387 -0. -0.0000001 ]
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[-0.00000002 0.00000002 -0. 0.5308456 -0. ]
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[ 0. -0.00000001 -0.0000001 -0. 0.54513241]]
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[[ 0.53004807 0.00000002 0. 0.00000001 -0. ]
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[ 0.00000002 0.53003083 0. -0.00000001 -0. ]
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[ 0. 0. 0.54606372 0. 0.00000009]
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[ 0.00000001 -0.00000001 0. 0.52993693 0. ]
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[-0. -0. 0.00000009 0. 0.54513254]]]]
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overlap matrix: [[[[ 1. -0. -0. -0. -0.]
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[-0. 1. 0. 0. -0.]
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[-0. 0. 1. 0. -0.]
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[-0. 0. 0. 1. 0.]
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[-0. -0. -0. 0. 1.]]
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[[ 1. 0. -0. 0. 0.]
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[ 0. 1. 0. -0. -0.]
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[-0. 0. 1. -0. 0.]
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[ 0. -0. -0. 1. -0.]
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[ 0. -0. 0. -0. 1.]]]]
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@ -24,6 +24,7 @@ class TestProjectorGroup(mytest.MyTestCase):
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Scenarios:
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Scenarios:
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- **test** that orthogonalization is correct
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- **test** that orthogonalization is correct
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- **test** that NORMION = True gives the same result
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"""
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"""
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def setUp(self):
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def setUp(self):
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conf_file = _rpath + 'example.cfg'
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conf_file = _rpath + 'example.cfg'
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@ -55,4 +56,21 @@ class TestProjectorGroup(mytest.MyTestCase):
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expected_file = _rpath + 'projortho.out'
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expected_file = _rpath + 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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self.assertFileEqual(testout, expected_file)
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# Scenario 2
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def test_ortho_normion(self):
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self.proj_gr.normion = True
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self.proj_gr.orthogonalize()
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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self.assertEqual(overl, np.eye(5))
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expected_file = _rpath + 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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@ -25,7 +25,8 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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ProjectorGroup(sh_pars, proj_raw)
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ProjectorGroup(sh_pars, proj_raw)
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Scenarios:
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Scenarios:
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- **test** that orthogonalization is correct
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- **test** that orthogonalization with NORMION = False is correct
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- **test** that orthogonalization with NORMION = True is correct
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"""
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"""
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def setUp(self):
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def setUp(self):
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conf_file = _rpath + 'example_two_site.cfg'
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conf_file = _rpath + 'example_two_site.cfg'
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@ -58,4 +59,22 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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expected_file = _rpath + 'projortho_2site.out'
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expected_file = _rpath + 'projortho_2site.out'
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self.assertFileEqual(testout, expected_file)
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self.assertFileEqual(testout, expected_file)
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# Scenario 2
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def test_ortho_normion(self):
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self.proj_gr.normion = True
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self.proj_gr.orthogonalize()
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho_normion.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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self.assertEqual(overl[0, 0, ...], np.eye(5))
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self.assertEqual(overl[0, 1, ...], np.eye(5))
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expected_file = _rpath + 'projortho_normion.out'
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self.assertFileEqual(testout, expected_file)
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