Merge pull request abinit#194 from gpetretto/wf_refactor

fix dfpt anaddb input

abipy/abio/inputs.py

@@ -2770,9 +2770,9 @@ def ifc(cls, structure, ngqpt, ifcout=None, q1shft=(0, 0, 0), asr=2, chneut=1, d
 
     @classmethod
     def dfpt(cls, structure, ngqpt=None, relaxed_ion=False, piezo=False, dde=False, strain=False, dte=False,
-             stress_correction=False, nqsmall=None, qppa=None, ndivsm=20, line_density=None, q1shft=(0, 0, 0),
-             qptbounds=None, asr=2, chneut=1, dipdip=1, ramansr=1, alphon=1, dos_method="tetra", directions=None,
-             anaddb_args=None, anaddb_kwargs=None, comment=None):
+             raman=False, stress_correction=False, nqsmall=None, qppa=None, ndivsm=20, line_density=None,
+             q1shft=(0, 0, 0), qptbounds=None, asr=2, chneut=1, dipdip=1, ramansr=1, alphon=1, dos_method="tetra",
+             directions=None, anaddb_args=None, anaddb_kwargs=None, comment=None):
         """
         Builds an |AnaddbInput| to post-process a generic DFPT calculation.
 
@@ -2790,6 +2790,7 @@ def dfpt(cls, structure, ngqpt=None, relaxed_ion=False, piezo=False, dde=False,
             strain: if True the elastic tensors will be calculated (requires the strain perturbations)
             dte: if True properties related to the nonlinear tensors will be calculated
                 (requires third orders perturbations)
+            raman: if True the Raman tensor will be calculated (sets dte to True).
             nqsmall: Used to generate the (dense) mesh for the DOS.
                 It defines the number of q-points used to sample the smallest lattice vector.
             qppa: Defines the homogeneous q-mesh used for the DOS in units of q-points per reciproval atom.
@@ -2850,11 +2851,13 @@ def dfpt(cls, structure, ngqpt=None, relaxed_ion=False, piezo=False, dde=False,
         if elaflag > 1:
             anaddb_input["instrflag"] = 1
 
+        if raman:
+            dte = True
+
         if dte:
             prtmbm = 0
 
-            # if there are phonons at gamma
-            if (ngqpt and not q1shft) or np.allclose(q1shft, [0, 0, 0]):
+            if raman:
                 nlflag = 1
                 ramansr = ramansr
                 alphon = alphon

abipy/abio/tests/test_inputs.py

@@ -751,6 +751,10 @@ def test_dfpt(self):
         assert anaddb_input['nlflag'] == 3
         assert anaddb_input['alphon'] == 0
 
+        anaddb_input = AnaddbInput.dfpt(self.structure, raman=True)
+        assert anaddb_input['nlflag'] == 1
+        assert anaddb_input['ramansr'] == 1
+
 
 class TestCut3DInput(AbipyTest):
     """Unit tests for AbinitInput."""

abipy/dfpt/ddb.py

@@ -1453,7 +1453,7 @@ def anaget_elastic(self, relaxed_ion="automatic", piezo="automatic",
     def anaget_raman(self, asr=2, chneut=1, ramansr=1, alphon=1, workdir=None, mpi_procs=1,
                      manager=None, verbose=0, directions=None, anaddb_kwargs=None):
         """
-        Execute anaddb to compute phonon modes at the given q-point (without LO-TO splitting)
+        Execute anaddb to compute the Raman spectrum
 
         Args:
             qpoint: Reduced coordinates of the qpoint where phonon modes are computed.
@@ -1466,10 +1466,10 @@ def anaget_raman(self, asr=2, chneut=1, ramansr=1, alphon=1, workdir=None, mpi_p
                 If None the three cartesian direction will be used.
             anaddb_kwargs: additional kwargs for anaddb.
 
-        Return: |PhononBands| object.
+        Return: |Raman| object.
         """
 
-        inp = AnaddbInput.dfpt(self.structure, dte=True, asr=asr, chneut=chneut, ramansr=ramansr,
+        inp = AnaddbInput.dfpt(self.structure, raman=True, asr=asr, chneut=chneut, ramansr=ramansr,
                                alphon=alphon, directions=directions, anaddb_kwargs=anaddb_kwargs)
 
         task = self._run_anaddb_task(inp, mpi_procs, workdir, manager, verbose)