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ProjwfcParser: add support for non-collinear and spinorbit calculat…
…ions (#546) To support the new spin polarization modes, new subclasses of the data tool `RealhydrogenOrbital`, which is based on the `OrbitalData` data plugin, had to be created: * `NoncollinearHydrogenOrbital`: includes the spin projection `s_z` along the z-axis. Spin-up and spin-down states are treated as separate orbitals * `SpinorbitHydrogenOrbital`: includes the `total_angular_momentum` quantum number `j`, the `angular_momentum` quantum number `l` and the total `magnetic_number` `m_j`.
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aiida_quantumespresso/tools/data/orbital/noncollinearhydrogen.py
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| # -*- coding: utf-8 -*- | ||
| """A module defining hydrogen-like orbitals with non-collinear spin component.""" | ||
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| from aiida.common.exceptions import ValidationError | ||
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| from aiida.tools.data.orbital.realhydrogen import RealhydrogenOrbital | ||
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| def validate_spin(value): | ||
| """Validate the value of the spin projection s_z.""" | ||
| if not isinstance(value, (int, float)): | ||
| raise ValidationError('spin projection (s_z) must be float') | ||
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| return value | ||
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| class NoncollinearHydrogenOrbital(RealhydrogenOrbital): | ||
| """Orbitals for hydrogen, with non-collinear spin. | ||
| The class largely follows the conventions used by wannier90 Object to | ||
| handle the generation of real hydrogen orbitals and their hybrids, has | ||
| methods for producing s, p, d, f, and sp, sp2, sp3, sp3d, sp3d2 hybrids. | ||
| This method does not deal with the cannonical hydrogen orbitals which | ||
| contain imaginary components. The orbitals described here are chiefly | ||
| concerned with the symmetric aspects of the oribitals without the context | ||
| of space. Therefore diffusitivity, position and atomic labels should be | ||
| handled in the OrbitalData class. Following the notation of table 3.1, 3.2 | ||
| of Wannier90 user guide http://www.wannier.org/doc/user_guide.pdf A brief | ||
| description of what is meant by each of these labels: :param radial_nodes: | ||
| the number of radial nodes (or inflections) if no radial nodes are | ||
| supplied, defaults to 0 :param angular_momentum: Angular quantum number, | ||
| using real orbitals :param magnetic_number: Magnetic quantum number, using | ||
| real orbitals :param spin: spin z-projection s_z The conventions regarding | ||
| L and M correpsond to those used in wannier90 for all L greater than 0 the | ||
| orbital is not hyrbridized see table 3.1 and for L less than 0 the orbital | ||
| is hybridized see table 3.2. M then indexes all the possible orbitals from | ||
| 0 to 2L for L > 0 and from 0 to (-L) for L < 0. | ||
| """ | ||
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| _base_fields_required = RealhydrogenOrbital._base_fields_required | ||
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| _base_fields_optional = tuple( | ||
| list(filter(lambda x: x[0] != 'spin', RealhydrogenOrbital._base_fields_optional)) + [ | ||
| ('spin', validate_spin, 0.0), | ||
| ] | ||
| ) | ||
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| def __str__(self): | ||
| """Printable representation of the orbital.""" | ||
| orb_dict = self.get_orbital_dict() | ||
| try: | ||
| orb_name = self.get_name_from_quantum_numbers( | ||
| orb_dict['angular_momentum'], magnetic_number=orb_dict['magnetic_number'] | ||
| ) | ||
| position_string = '{:.4f},{:.4f},{:.4f}'.format( | ||
| orb_dict['position'][0], orb_dict['position'][1], orb_dict['position'][2] | ||
| ) | ||
| out_string = 'r{} {} (s_z={}) orbital {} @ {}'.format( | ||
| orb_dict['radial_nodes'], orb_name, orb_dict['spin'], | ||
| "for kind '{}'".format(orb_dict['kind_name']) if orb_dict['kind_name'] else '', position_string | ||
| ) | ||
| except KeyError: | ||
| # Should not happen, but we want it not to crash in __str__ | ||
| out_string = '(not all parameters properly set)' | ||
| return out_string |
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aiida_quantumespresso/tools/data/orbital/spinorbithydrogen.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,143 @@ | ||
| # -*- coding: utf-8 -*- | ||
| """A module defining hydrogen-like orbitals. | ||
| The orbitals are defined in the simultaneous eigen-basis of H, J^2, L^2, S^2 | ||
| and J_z operators, useful for projecting densities with spin-orbit coupling. | ||
| """ | ||
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| from aiida.common.exceptions import ValidationError | ||
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| from aiida.tools.data.orbital.orbital import Orbital | ||
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| def validate_j(value): | ||
| """Validate the value of the total angular momentum.""" | ||
| if not isinstance(value, (int, float)): | ||
| raise ValidationError('total angular momentum (j) must be float') | ||
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| if not value % 0.5 == 0.0: | ||
| raise ValidationError('total angular momentum (j) must be a half integer') | ||
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| if value < 0.5 or value > 3.5: | ||
| raise ValidationError('total angular momentum (j) must be between 0.5 and 3.5') | ||
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| return value | ||
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| def validate_l(value): | ||
| """Validate the value of the angular momentum.""" | ||
| if not isinstance(value, int): | ||
| raise ValidationError('angular momentum (l) must be integer') | ||
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| if value < 0 or value > 3: | ||
| raise ValidationError('angular momentum (l) must be between 0 and 3') | ||
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| return value | ||
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| def validate_mj(value): | ||
| """Validate the value of the magnetic number.""" | ||
| if not isinstance(value, (int, float)): | ||
| raise ValidationError('magnetic number (m_j) must be float') | ||
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| # without knowing j we cannot validate the value of m_j. We will call an additional function | ||
| # in the validate function | ||
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| return value | ||
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| def validate_kind_name(value): | ||
| """Validate the value of the kind_name.""" | ||
| if value is not None and not isinstance(value, str): | ||
| raise ValidationError('kind_name must be a string') | ||
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| return value | ||
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| def validate_n(value): | ||
| """Validate the value of the number of radial nodes.""" | ||
| if not isinstance(value, int): | ||
| raise ValidationError('number of radial nodes (n) must be integer') | ||
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| if value < 0 or value > 2: | ||
| raise ValidationError('number of radial nodes (n) must be between 0 and 2') | ||
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| return value | ||
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| class SpinorbitHydrogenOrbital(Orbital): | ||
| """Orbitals for hydrogen with spin-orbit interaction. | ||
| The orbital is defined in the common basis of H, J^2, L^2, S^2, J_z | ||
| operators, indexed by the quantum numbers n, j, l, j_z. | ||
| A brief description of what is meant by each of these labels: | ||
| :param radial_nodes: the number of radial nodes (or inflections) if no radial | ||
| nodes are supplied, defaults to 0 | ||
| :param angular_momentum: Angular quantum number l | ||
| :param total_angular_momentum: Total angular momentum number j | ||
| :param magnetic_number: Magnetic quantum number m_j | ||
| The total angular momentum quantum number j takes values `|l-s| <= j <= | ||
| l+s` in integer steps and the magnetic number takes values from -j to +j in | ||
| integer steps. | ||
| """ | ||
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| _base_fields_required = tuple( | ||
| list(Orbital._base_fields_required) + | ||
| [('total_angular_momentum', | ||
| validate_j), ('angular_momentum', validate_l), ('magnetic_number', validate_mj), ('radial_nodes', validate_n)] | ||
| ) | ||
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| _base_fields_optional = tuple(list(Orbital._base_fields_optional) + [ | ||
| ('kind_name', validate_kind_name, None), | ||
| ]) | ||
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| def __str__(self): | ||
| """Printable representation of the orbital.""" | ||
| orb_dict = self.get_orbital_dict() | ||
| try: | ||
| orb_name = 'j={},l={},m_j={}'.format( | ||
| orb_dict['total_angular_momentum'], orb_dict['angular_momentum'], orb_dict['magnetic_number'] | ||
| ) | ||
| position_string = '{:.4f},{:.4f},{:.4f}'.format( | ||
| orb_dict['position'][0], orb_dict['position'][1], orb_dict['position'][2] | ||
| ) | ||
| out_string = 'r{} {} orbital {} @ {}'.format( | ||
| orb_dict['radial_nodes'], orb_name, | ||
| "for kind '{}'".format(orb_dict['kind_name']) if orb_dict['kind_name'] else '', position_string | ||
| ) | ||
| except KeyError: | ||
| # Should not happen, but we want it not to crash in __str__ | ||
| out_string = '(not all parameters properly set)' | ||
| return out_string | ||
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| def _validate_keys(self, input_dict): | ||
| """Validate the keys otherwise raise ValidationError. | ||
| Does basic validation from the parent followed by validations for the | ||
| quantum numbers. Raises exceptions should the input_dict fail the | ||
| valiation or if it contains any unsupported keywords. :param | ||
| input_dict: the dictionary of keys to be validated :return | ||
| validated_dict: a validated dictionary | ||
| """ | ||
| validated_dict = super()._validate_keys(input_dict) | ||
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| # Validate m knowing the value of l | ||
| total_angular_momentum = validated_dict['total_angular_momentum'] # j quantum number, must be there | ||
| angular_momentum = validated_dict['angular_momentum'] # l quantum number, must be there | ||
| accepted_range = [abs(angular_momentum - 0.5), angular_momentum + 0.5] | ||
| if total_angular_momentum < min(accepted_range) or total_angular_momentum > max(accepted_range): | ||
| raise ValidationError( | ||
| 'the total angular momentum must be in the range [{}, {}]'.format( | ||
| min(accepted_range), max(accepted_range) | ||
| ) | ||
| ) | ||
| magnetic_number = validated_dict['magnetic_number'] # m quantum number, must be there | ||
| accepted_range = [-total_angular_momentum, total_angular_momentum] | ||
| if magnetic_number < min(accepted_range) or magnetic_number > max(accepted_range): | ||
| raise ValidationError( | ||
| 'the magnetic number must be in the range [{}, {}]'.format(min(accepted_range), max(accepted_range)) | ||
| ) | ||
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| return validated_dict |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,15 @@ | ||
| &PROJWFC | ||
| degauss = 2.0000000000d-02 | ||
| deltae = 1.0000000000d-01 | ||
| emax = 7.9029595890d+00 | ||
| emin = 5.9029595890d+00 | ||
| kresolveddos = .false. | ||
| lbinary_data = .false. | ||
| lsym = .true. | ||
| lwrite_overlaps = .false. | ||
| ngauss = 0 | ||
| outdir = './out/' | ||
| plotboxes = .false. | ||
| prefix = 'aiida' | ||
| tdosinboxes = .false. | ||
| / |
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