From 43886601e92cfa6574ff4f91ced1772afb82d594 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Wed, 15 Apr 2020 14:49:55 +0200 Subject: [PATCH] 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 | 16 ++++------------ 1 file changed, 4 insertions(+), 12 deletions(-) diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index d7f81bb..da4a2a0 100644 --- a/src/msspec/calculator.py +++ b/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