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https://github.com/triqs/dft_tools
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Changed order of indices of 'proj_arr' array
When a ProjectorShell is created it creates a view of the full projector array with orbital 'ilm' and band 'ib' indices interchanged. The reason for this is that this corresponds more naturally to the definition of the projector P_{m\nu} and also allows for multiplications of projector matrices without additional transposition. The tests have been modified accordingly.
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@ -202,7 +202,7 @@ class ProjectorGroup:
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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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bl_map[ish]['bmat_blocks'] = bmat_bl
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ndim = i2
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ndim = i2_bl
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p_mat = np.zeros((ndim, nb_max), dtype=np.complex128)
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p_mat = np.zeros((ndim, nb_max), dtype=np.complex128)
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for isp in xrange(ns):
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for isp in xrange(ns):
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for ik in xrange(nk):
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for ik in xrange(nk):
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@ -257,7 +257,9 @@ class ProjectorShell:
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self.lm2 = (self.lorb+1)**2
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self.lm2 = (self.lorb+1)**2
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# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
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# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
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self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2]
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# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
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# This should perhaps be done right after the projector array is read from PLOCAR
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self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2].transpose((0, 1, 2, 4, 3))
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################################################################################
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################################################################################
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#
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#
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@ -274,9 +276,9 @@ class ProjectorShell:
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# Set the dimensions of the array
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# Set the dimensions of the array
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nb_win = self.nb_max - self.nb_min + 1
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nb_win = self.nb_max - self.nb_min + 1
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nion, ns, nk, nbtot, nlm = self.proj_arr.shape
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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# !!! Note that the order is changed below !!!
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# !!! Note that the order is changed below !!!
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self.proj_win = np.zeros((nion, ns, nk, nb_win, nlm), dtype=np.complex128)
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self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128)
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# Select projectors for a given energy window
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# Select projectors for a given energy window
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ns_band = self.ib_win.shape[1]
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ns_band = self.ib_win.shape[1]
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@ -288,11 +290,7 @@ class ProjectorShell:
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ib2 = self.ib_win[ik, is_b, 1] + 1
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ib2 = self.ib_win[ik, is_b, 1] + 1
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ib1_win = ib1 - self.nb_min
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ib1_win = ib1 - self.nb_min
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ib2_win = ib2 - self.nb_min
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ib2_win = ib2 - self.nb_min
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self.proj_win[:, isp, ik, ib1_win:ib2_win, :] = self.proj_arr[:, isp, ik, ib1:ib2, :]
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self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
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# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
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# This should perhaps be done right after the projector array is read from PLOCAR
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self.proj_win.transpose((0, 1, 2, 4, 3))
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def generate_ortho_plos(conf_pars, vasp_data):
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def generate_ortho_plos(conf_pars, vasp_data):
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@ -17,39 +17,59 @@ class TestProjectorGroup(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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- compare output for a correct input
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- test output for a correct input
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- test the output of 'orthogonalization()' (sanity check)
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"""
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"""
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def setUp(self):
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conf_file = 'example.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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self.vasp_data = vaspio.VaspData('./')
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efermi = self.vasp_data.doscar.efermi
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eigvals = self.vasp_data.eigenval.eigs - efermi
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self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)]
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self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals)
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# Scenario 1
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# Scenario 1
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def test_example(self):
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def test_example(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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print pars.groups
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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shells = [ProjectorShell(pars.shells[0], vasp_data.plocar.plo)]
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proj_gr = ProjectorGroup(pars.groups[0], shells, eigvals)
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# proj_sh.select_projectors(ib_win, nb_min, nb_max)
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# proj_sh.select_projectors(ib_win, nb_min, nb_max)
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#
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#
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testout = 'projgroups.out.test'
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testout = 'projgroups.out.test'
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nion, ns, nk, nbtot, nlm = proj_gr.shells[0].proj_win.shape
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nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
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with open(testout, 'wt') as f:
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(pars.groups[0]))
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f.write("pars: %s\n"%(self.pars.groups[0]))
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for ion in xrange(nion):
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for ion in xrange(nion):
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for isp in xrange(ns):
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for isp in xrange(ns):
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for ik in xrange(nk):
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for ik in xrange(nk):
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ib1 = proj_gr.ib_win[ik, 0, 0]
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ib1 = self.proj_gr.ib_win[ik, 0, 0]
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ib2 = proj_gr.ib_win[ik, 0, 1]
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ib2 = self.proj_gr.ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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f.write("%i %i\n"%(ib1, ib2))
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for ib in xrange(ib2 - proj_gr.nb_min + 1):
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for ib in xrange(ib2 - self.proj_gr.nb_min + 1):
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for ilm in xrange(nlm):
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for ilm in xrange(nlm):
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p = proj_gr.shells[0].proj_win[ion, isp, ik, ib, ilm]
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p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projgroups.out'
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# Scenario 2
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def test_ortho(self):
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self.proj_gr.orthogonalize()
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testout = 'projortho.out.test'
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nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(self.pars.groups[0]))
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for ion in xrange(nion):
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for isp in xrange(ns):
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for ik in xrange(nk):
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ib1 = self.proj_gr.ib_win[ik, 0, 0]
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ib2 = self.proj_gr.ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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for ib in xrange(ib2 - self.proj_gr.nb_min + 1):
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for ilm in xrange(nlm):
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p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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self.assertFileEqual(testout, expected_file)
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@ -37,7 +37,7 @@ class TestProjectorShell(mytest.MyTestCase):
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proj_sh.select_projectors(ib_win, nb_min, nb_max)
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proj_sh.select_projectors(ib_win, nb_min, nb_max)
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testout = 'projshells.out.test'
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testout = 'projshells.out.test'
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nion, ns, nk, nbtot, nlm = proj_sh.proj_win.shape
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nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape
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with open(testout, 'wt') as f:
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(pars.shells[0]))
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f.write("pars: %s\n"%(pars.shells[0]))
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for ion in xrange(nion):
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for ion in xrange(nion):
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@ -48,7 +48,7 @@ class TestProjectorShell(mytest.MyTestCase):
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f.write("%i %i\n"%(ib1, ib2))
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f.write("%i %i\n"%(ib1, ib2))
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for ib in xrange(ib2 - nb_min + 1):
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for ib in xrange(ib2 - nb_min + 1):
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for ilm in xrange(nlm):
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for ilm in xrange(nlm):
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p = proj_sh.proj_win[ion, isp, ik, ib, ilm]
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p = proj_sh.proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projshells.out'
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expected_file = 'projshells.out'
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