spin polarized calculation with DFPT workflow

docs/conf.py

@@ -8,6 +8,7 @@
 
 # isort: off
 import locale
+
 locale.setlocale(locale.LC_ALL, 'C.UTF-8')  # noqa
 # isort: on
 

docs/input_file.rst

@@ -158,6 +158,12 @@ The kcp subblock
 ~~~~~~~~~~~~~~~~
 This subblock contains keywords specific to ``kcp.x``, a modified version of ``cp.x`` for performing Koopmans calculations. In addition to `the keywords associated with cp.x <https://www.quantum-espresso.org/Doc/INPUT_CP.html>`_ there are several new keywords associated with the Koopmans implementation in ``kcp.x``. Non-experts will never need to change these.
 
+
+The kcw subblock
+~~~~~~~~~~~~~~~~
+This subblock contains keywords specific to ``kcw.x`` (see the `list of valid kcw.x keywords <https://www.quantum-espresso.org/Doc/INPUT_KCW.html>`_). Non-experts will never need to change these keywords.
+
+
 The ui subblock
 ~~~~~~~~~~~~~~~
 This subblock controls the unfolding and interpolation procedure for generating band structures and densities of states from Γ-only supercell calculations.

src/koopmans/calculators/_koopmans_ham.py

@@ -25,7 +25,7 @@ class KoopmansHamCalculator(KCWannCalculator, KoopmansHam, ReturnsBandStructure,
     ext_in = '.khi'
     ext_out = '.kho'
 
-    def __init__(self, atoms: Atoms, alphas: Optional[List[int]] = None, *args, **kwargs):
+    def __init__(self, atoms: Atoms, alphas: Optional[List[float]] = None, *args, **kwargs):
         # Define the valid settings
         self.parameters = settings.KoopmansHamSettingsDict()
 
@@ -39,15 +39,10 @@ def __init__(self, atoms: Atoms, alphas: Optional[List[int]] = None, *args, **kw
         self.alphas = alphas
 
     def write_alphas(self):
-        # self.alphas is a list of alpha values indexed by spin index and then band index. Meanwhile, kcw.x takes a
-        # single file for the alphas (rather than splitting between filled/empty) and does not have two columns for
-        # spin up then spin down
-        assert self.alphas is not None, 'You have not provided screening parameters to this calculator'
-        if not len(self.alphas) == 1:
-            raise NotImplementedError('`KoopmansHamCalculator` yet to be implemented for spin-polarized systems')
-        [alphas] = self.alphas
-        filling = [True for _ in range(len(alphas))]
-        utils.write_alpha_file(self.directory, alphas, filling)
+        # self.alphas is a list of alpha values indexed by band index. Meanwhile, kcw.x takes a
+        # single file for the alphas (rather than splitting between filled/empty)
+        fake_filling = [True for _ in self.alphas]
+        utils.write_alpha_file(self.directory, self.alphas, fake_filling)
 
     def _pre_calculate(self):
         super()._pre_calculate()

src/koopmans/settings/_koopmans_ham.py

@@ -3,14 +3,14 @@
 from ase.dft.kpoints import BandPath
 from ase.io.espresso import kch_keys
 
-from ._utils import SettingsDict, kc_wann_defaults
+from ._utils import SettingsDict, kcw_defaults
 
 
 class KoopmansHamSettingsDict(SettingsDict):
     def __init__(self, **kwargs) -> None:
         super().__init__(valid=[k for block in kch_keys.values() for k in block],
                          defaults={'calculation': 'ham', 'do_bands': True, 'use_ws_distance': True, 'write_hr': True,
-                                   'l_alpha_corr': False, **kc_wann_defaults},
+                                   'l_alpha_corr': False, **kcw_defaults},
                          are_paths=['outdir', 'pseudo_dir'],
                          **kwargs)
 

src/koopmans/settings/_koopmans_screen.py

@@ -2,14 +2,14 @@
 
 from ase.io.espresso import kcs_keys
 
-from ._utils import SettingsDict, kc_wann_defaults
+from ._utils import SettingsDict, kcw_defaults
 
 
 class KoopmansScreenSettingsDict(SettingsDict):
     def __init__(self, **kwargs) -> None:
         super().__init__(valid=[k for block in kcs_keys.values() for k in block],
                          defaults={'calculation': 'screen', 'tr2': 1.0e-18, 'nmix': 4, 'niter': 33,
-                                   'check_spread': True, **kc_wann_defaults},
+                                   'check_spread': True, **kcw_defaults},
                          are_paths=['outdir', 'pseudo_dir'],
                          ** kwargs)
 

src/koopmans/settings/_utils.py

@@ -267,12 +267,12 @@ def __setitem__(self, key: str, value: Any) -> None:
             return super().__setitem__(key, value)  # type: ignore
 
 
-kc_wann_defaults = {'outdir': 'TMP',
-                    'kcw_iverbosity': 1,
-                    'kcw_at_ks': False,
-                    'homo_only': False,
-                    'read_unitary_matrix': True,
-                    'lrpa': False,
-                    'check_ks': True,
-                    'have_empty': True,
-                    'has_disentangle': True}
+kcw_defaults = {'outdir': 'TMP',
+                'kcw_iverbosity': 1,
+                'kcw_at_ks': False,
+                'homo_only': False,
+                'read_unitary_matrix': True,
+                'lrpa': False,
+                'check_ks': True,
+                'have_empty': True,
+                'has_disentangle': True}

src/koopmans/settings/_wann2kc.py

@@ -2,7 +2,7 @@
 
 from ase.io.espresso import w2kcw_keys
 
-from ._utils import SettingsDict, kc_wann_defaults
+from ._utils import SettingsDict, kcw_defaults
 
 
 class Wann2KCSettingsDict(SettingsDict):
@@ -17,7 +17,7 @@ def __init__(self, **kwargs) -> None:
                 flattened_kwargs[k] = v
 
         super().__init__(valid=[k for block in w2kcw_keys.values() for k in block],
-                         defaults={'calculation': 'wann2kcw', **kc_wann_defaults},
+                         defaults={'calculation': 'wann2kcw', **kcw_defaults},
                          are_paths=['outdir', 'pseudo_dir'],
                          **flattened_kwargs)
 

src/koopmans/settings/_wann2kcp.py

@@ -5,7 +5,7 @@ class Wann2KCPSettingsDict(SettingsDict):
     def __init__(self, **kwargs) -> None:
         super().__init__(valid=['outdir', 'prefix', 'seedname', 'wan_mode', 'spin_component',
                                 'gamma_trick', 'print_rho', 'wannier_plot', 'wannier_plot_list'],
-                         defaults={'outdir': 'TMP', 'prefix': 'kc', 'seedname': 'wann',
+                         defaults={'outdir': 'TMP', 'prefix': 'kc', 'seedname': 'wannier90',
                                    'wan_mode': 'wannier2kcp'},
                          are_paths=['outdir'],
                          **kwargs)