Set Phagen mode to "led" for EIG calculation.

Ensure that no core-hole is produced when doing an eigen values
calculation. This is done by setting calctype="led" in the phagen
input file.

src/msspec/calculator.py

@@ -927,22 +927,16 @@ class _EIG(_MSCALCULATOR):
                          "are supported in EIG spectroscopy mode")
             exit(1)
         self.iodata = iodata.Data('EIG Simulation')
+        # ensure no core-hole is created by using the "led" (LEED) mode
+        # of Phagen
+        self.phagen_parameters.calctype = "led"
 
 
-    def get_eigen_values(self, level=None, kinetic_energy=None, data=None):
+    def get_eigen_values(self, kinetic_energy, data=None):
         LOGGER.info("Computting the eigen values...")
         if data:
             self.iodata = data
 
-        if kinetic_energy is None:
-            # try to guess the kinetic energy
-            kinetic_energy = self._guess_ke(level)
-
-        # if still None...
-        if kinetic_energy is None:
-            LOGGER.error('Unable to guess the kinetic energy!')
-            raise ValueError('You must define a kinetic_energy value.')
-
         # update the parameters
         self.scan_parameters.set_parameter('kinetic_energy', kinetic_energy)
         all_ke = self.scan_parameters.get_parameter('ke_array').value
@@ -951,8 +945,6 @@ class _EIG(_MSCALCULATOR):
             raise ValueError('Kinetic energy is < 0! ({})'.format(
                 kinetic_energy))
 
-        self.spectroscopy_parameters.set_parameter('level', level)
-
         # ensure that if the alogorithm is 'inversion' the IPWM must be set to 0
         if self.global_parameters.algorithm.lower() == 'inversion':
             self.spec_parameters.eigval_ipwm = 0