Merge pull request #557 from pyiron/energy_components

VASP Outcar: Get energy components

pyiron_atomistics/vasp/outcar.py

@@ -68,6 +68,7 @@ def from_file(self, filename="OUTCAR"):
             filename=filename, lines=lines
         )
         elastic_constants = self.get_elastic_constants(filename=filename, lines=lines)
+        energy_components = self.get_energy_components(filename=filename, lines=lines)
         cpu_time = self.get_cpu_time(filename=filename, lines=lines)
         user_time = self.get_user_time(filename=filename, lines=lines)
         system_time = self.get_system_time(filename=filename, lines=lines)
@@ -114,6 +115,7 @@ def from_file(self, filename="OUTCAR"):
         self.parse_dict["vbm_list"] = vbm_list
         self.parse_dict["cbm_list"] = cbm_list
         self.parse_dict["elastic_constants"] = elastic_constants
+        self.parse_dict["energy_components"] = energy_components
         self.parse_dict["resources"] = {
             "cpu_time": cpu_time,
             "user_time": user_time,
@@ -155,6 +157,7 @@ def to_hdf_minimal(self, hdf, group_name="outcar"):
             "irreducible_kpoints",
             "irreducible_kpoint_weights",
             "number_plane_waves",
+            "energy_components",
             "resources",
         ]
         with hdf.open(group_name) as hdf5_output:
@@ -1086,6 +1089,67 @@ def _get_cells_praser(lines, trigger_indices):
             warnings.warn("Unable to parse the cells from the OUTCAR file")
             return
 
+    @staticmethod
+    def get_energy_components(filename="OUTCAR", lines=None):
+        """
+        Gets the individual components of the free energy energy for every electronic step from the OUTCAR file
+
+        alpha Z        PSCENC =        -0.19957337
+        Ewald energy   TEWEN  =       -73.03212173
+        -Hartree energ DENC   =        -0.10933240
+        -exchange      EXHF   =         0.00000000
+        -V(xc)+E(xc)   XCENC  =       -26.17018410
+        PAW double counting   =       168.82497547     -136.88269783
+        entropy T*S    EENTRO =        -0.00827174
+        eigenvalues    EBANDS =        10.35379785
+        atomic energy  EATOM  =        53.53616173
+        Solvation  Ediel_sol  =         0.00000000
+
+        Args:
+            filename (str): Filename of the OUTCAR file to parse
+            lines (list/None): lines read from the file
+        Returns:
+            numpy.ndarray: A 1xM array of the total energies in $eV$
+            where M is the number of time steps
+        """
+        ind_ionic_lst, lines = _get_trigger(
+            trigger="FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)",
+            filename=filename,
+            lines=lines,
+            return_lines=True,
+        )
+        ind_elec_lst = _get_trigger(
+            trigger="Free energy of the ion-electron system (eV)",
+            filename=None,
+            lines=lines,
+            return_lines=False,
+        )
+        ind_combo_lst = _split_indices(
+            ind_ionic_lst=ind_ionic_lst, ind_elec_lst=ind_elec_lst
+        )
+        try:
+            return [
+                np.array(
+                    [
+                        np.hstack(
+                            [
+                                float(lines[ind + i].split()[-1])
+                                if i != 7
+                                else [
+                                    float(lines[ind_lst[-1] + 7].split()[-2]),
+                                    float(lines[ind_lst[-1] + 7].split()[-1]),
+                                ]
+                                for i in range(2, 12)
+                            ]
+                        )
+                        for ind in ind_lst
+                    ]
+                ).T
+                for ind_lst in ind_combo_lst
+            ]
+        except ValueError:
+            return []
+
 
 def _clean_line(line):
     return line.replace("-", " -")