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https://github.com/triqs/dft_tools
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Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp
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commit
6b89a0a6f0
@ -227,12 +227,13 @@ class ProjectorShell:
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for io, ion in enumerate(self.ion_list):
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proj_k = np.zeros((ns, nlm, nb), dtype=np.complex128)
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qcoord = structure['qcoords'][ion]
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kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
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# kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
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# kphase = 1.0
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for m in xrange(nlm):
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# Here we search for the index of the projector with the given isite/l/m indices
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for ip, par in enumerate(proj_params):
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if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
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proj_k[:, m, :] = proj_raw[ip, :, ik, :] * kphase
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proj_k[:, m, :] = proj_raw[ip, :, ik, :] #* kphase
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break
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for isp in xrange(ns):
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self.proj_arr[io, isp, ik, :, :] = np.dot(self.tmatrices[io, :, :], proj_k[isp, :, :])
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@ -246,10 +247,12 @@ class ProjectorShell:
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# Here we search for the index of the projector with the given isite/l/m indices
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for ip, par in enumerate(proj_params):
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if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
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for ik in xrange(nk):
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kp = kmesh['kpoints'][ik]
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kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
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self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :] * kphase
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self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
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# for ik in xrange(nk):
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# kp = kmesh['kpoints'][ik]
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## kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
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# kphase = 1.0
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# self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :] # * kphase
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break
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@ -48,6 +48,10 @@ class TestBlockMap(mytest.MyTestCase):
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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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@ -57,7 +61,7 @@ class TestBlockMap(mytest.MyTestCase):
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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, 0))
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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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@ -81,7 +85,7 @@ class TestBlockMap(mytest.MyTestCase):
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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, 0))
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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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@ -35,8 +35,10 @@ class TestProjectorGroup(mytest.MyTestCase):
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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# Scenario 1
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@ -36,8 +36,10 @@ class TestSelectBands(mytest.MyTestCase):
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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# Scenario 1
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@ -37,8 +37,10 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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# Scenario 1
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@ -40,8 +40,10 @@ class TestProjectorShell(mytest.MyTestCase):
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efermi = self.el_struct.efermi
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eigvals = self.el_struct.eigvals - efermi
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emin, emax = self.pars.groups[0]['ewindow']
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], eigvals)
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# Scenario 1
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