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https://github.com/triqs/dft_tools
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Added site-dependent phases to projectors
Now the projectors are defined in agreement with the formulas in Amadon et al. Specifically, the phase exp(-i k Q) for site Q is included.
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@ -116,6 +116,20 @@ class ElectronicStructure:
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# Check that the number of atoms is the same in PLOCAR and POSCAR
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# natom_plo = vasp_data.plocar.params['nion']
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# assert natom_plo == self.natom, "PLOCAR is inconsistent with POSCAR (number of atoms)"
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self.structure = {'a_brav': vasp_data.poscar.a_brav}
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self.structure['nqtot'] = vasp_data.poscar.nq
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self.structure['ntypes'] = vasp_data.poscar.ntypes
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self.structure['nq_types'] = vasp_data.poscar.nions
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# Concatenate coordinates grouped by type into one array
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self.structure['qcoords'] = np.vstack(vasp_data.poscar.q_types)
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self.structure['type_of_ion'] = vasp_data.poscar.type_of_ion
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# FIXME: This can be removed if ion coordinates are stored in a continuous array
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## Construct a map to access coordinates by index
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# self.structure['ion_index'] = []
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# for isort, nq in enumerate(self.structure['nq_types']):
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# for iq in xrange(nq):
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# self.structure['ion_index'].append((isort, iq))
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def debug_density_matrix(self):
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"""
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@ -109,7 +109,7 @@ def generate_plo(conf_pars, el_struct):
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print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's')
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pshells = []
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for sh_par in conf_pars.shells:
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pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.nc_flag)
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pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.kmesh, el_struct.structure, el_struct.nc_flag)
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print
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print " Shell : %s"%(pshell.user_index)
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print " Orbital l : %i"%(pshell.lorb)
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@ -68,7 +68,7 @@ class ProjectorShell:
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- proj_raw (numpy.array) : array of raw projectors
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"""
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def __init__(self, sh_pars, proj_raw, proj_params, nc_flag):
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def __init__(self, sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag):
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self.lorb = sh_pars['lshell']
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self.ion_list = sh_pars['ion_list']
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self.user_index = sh_pars['user_index']
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@ -84,7 +84,7 @@ class ProjectorShell:
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self.ndim = self.extract_tmatrices(sh_pars)
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self.nion = len(self.ion_list)
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self.extract_projectors(proj_raw, proj_params)
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self.extract_projectors(proj_raw, proj_params, kmesh, structure)
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################################################################################
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#
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@ -203,7 +203,7 @@ class ProjectorShell:
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# extract_projectors
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#
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################################################################################
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def extract_projectors(self, proj_raw, proj_params):
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def extract_projectors(self, proj_raw, proj_params, kmesh, structure):
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"""
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Extracts projectors for the given shell.
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@ -223,13 +223,16 @@ class ProjectorShell:
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ndim = self.tmatrices.shape[1]
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self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128)
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for ik in xrange(nk):
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kp = kmesh['kpoints'][ik]
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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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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, :]
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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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@ -238,11 +241,15 @@ class ProjectorShell:
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# No transformation: just copy the projectors as they are
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self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
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for io, ion in enumerate(self.ion_list):
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qcoord = structure['qcoords'][ion]
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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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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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self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :] * kphase
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break
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