modification in qha_aproximation.py.

abipy/dfpt/qha_aproximation.py

@@ -1918,3 +1918,54 @@ def get_thermodynamic_properties(self, tstart=0, tstop=1000, num=101):
  zpe[i] = d.zero_point_energy
 
  return dict2namedtuple(tmesh=tmesh, cv=cv, free_energy=free_energy, entropy=entropy, zpe=zpe)
+#======================================================================================================= 
+ @classmethod
+ def from_files_app_ddb(cls, ddb_paths, phdos_paths):
+ """
+ Creates an instance of QHA from a list of GSR files and a list of PHDOS.nc files.
+ The list should have the same size and the volumes should match.
+
+ Args:
+ ddb_paths: list of paths to DDB files.
+ phdos_paths: list of paths to PHDOS.nc files.
+
+ Returns: A new instance of QHA
+ """
+ energies = []
+ structures = []
+ pressures = []
+ for gp in ddb_paths:
+ with DdbFile.from_file(gp) as g:
+ energies.append(g.total_energy)
+ structures.append(g.structure)
+ #pressures.append(g.pressure)
+
+ #doses = [PhononDos.as_phdos(dp) for dp in phdos_paths]
+
+ doses = []
+ structures_from_phdos = []
+ for path in phdos_paths:
+ with PhdosFile(path) as p:
+ doses.append(p.phdos)
+ structures_from_phdos.append(p.structure)
+
+ # cls._check_volumes_id(structures, structures_from_phdos)
+ vols1 = [s.volume for s in structures]
+ vols2 = [s.volume for s in structures_from_phdos]
+ dv=np.zeros((len(vols2)-1))
+ for j in range(len(vols2)-1):
+ dv[j]=vols2[j+1]-vols2[j]
+ tolerance = 1e-3
+ if (len(vols2)!=2):
+ max_difference = np.max(np.abs(dv - dv[0]))
+ if max_difference > tolerance:
+ raise RuntimeError("Expecting an equal volume change for structures from PDOS." )
+
+ index_list = [i for v2 in vols2 for i, v1 in enumerate(vols1) if abs(v2 - v1) < 1e-3]
+ if len(index_list) != len(vols2):
+ raise RuntimeError("Expecting the ground state files for all PDOS files!")
+ if len(index_list) not in (2, 3, 5):
+ raise RuntimeError("Expecting just 2, 3, or 5 PDOS files in the approximation method.")
+
+ return cls(structures,structures_from_phdos,index_list, doses, energies , pressures)
+