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Refactored mapping onto block matrix in 'orthogonalize()'
The implementation of the mapping of a set of projectors (belonging to different shells and ions) onto a block matrix in the orthogonalization routine has been generalized. Now, an implementation of the choice between the full orthogoanlization and per-site one is straightforward: it is just a matter of defining a proper mapping. The mapping scheme itself is described in the doc-string of method 'ProjectorGroup.orthogonalize()'
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@ -118,7 +118,7 @@ class ProjectorGroup:
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((i2_start, i2_end), (i2_shell, ion)),
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...],
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2. Orthogonality is ensured on all sites within the group (NORMION = True).
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2. Orthogonality is ensured on all sites within the group (NORMION = False).
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The mapping:
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block_maps = [bl_map]
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@ -135,24 +135,30 @@ class ProjectorGroup:
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if not self.ortho:
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return
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# TODO: add the case of 'normion = True'
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assert not self.normion, "'NORMION = True' is not yet implemented"
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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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i1_bl = 0
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bl_map = [{} for ish in self.ishells]
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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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bmat_bl = [] # indices corresponding to a big block matrix
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for ion in xrange(nion):
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i2_bl = i1_bl + nlm
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bmat_bl.append((i1_bl, i2_bl))
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i1_bl = i2_bl
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bl_map[ish]['bmat_blocks'] = bmat_bl
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if self.normion:
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# TODO: add the case of 'normion = True'
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raise NotImplementedError("'NORMION = True' is not yet implemented")
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ndim = i2_bl
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else:
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block_maps = []
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bl_map = []
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i1_bl = 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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for ion in xrange(nion):
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i2_bl = i1_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.append(block)
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i1_bl = i2_bl
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ndim = i2_bl
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block_maps.append(bl_map)
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print block_maps
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p_mat = np.zeros((ndim, nb_max), dtype=np.complex128)
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# Note that 'ns' and 'nk' are the same for all shells
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for isp in xrange(ns):
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@ -160,22 +166,20 @@ class ProjectorGroup:
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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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p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point!
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for ish in self.ishells:
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shell = self.shells[ish]
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blocks = bl_map[ish]['bmat_blocks']
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nion = shell.nion # !!!
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for ion in xrange(nion):
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i1, i2 = blocks[ion]
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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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i1, i2 = block['bmat_range']
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ish, ion = block['shell_ion']
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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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# Now orthogonalize the obtained block projector
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p_orth, overl, eig = self.orthogonalize_projector_matrix(p_mat)
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# Distribute back projectors in the same order
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for ish in self.ishells:
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shell = self.shells[ish]
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blocks = bl_map[ish]['bmat_blocks']
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nion = shell.nion # !!!
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for ion in xrange(nion):
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i1, i2 = blocks[ion]
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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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i1, i2 = block['bmat_range']
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ish, ion = block['shell_ion']
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shell = self.shells[ish]
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shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb]
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################################################################################
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