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| return self.txt_parser.potential_profile(self._get_file_content(self._get_esm_file())) | ||
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| def wavefunction_amplitude(self): | ||
| return self.txt_parser.wavefunction_amplitude(self._get_file_content(self._get_wavefunction_file())) |
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We need to multiply by alat_to_angstrom
| def wavefunction_amplitude(self): | ||
| return self.txt_parser.wavefunction_amplitude(self._get_file_content(self._get_wavefunction_file())) | ||
| data = self.txt_parser.wavefunction_amplitude(self._get_file_content(self._get_wavefunction_file())) | ||
| lattice = self.xml_parser.final_lattice_vectors() |
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Can be just self.final_lattice_vectors
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| def wavefunction_amplitude(self): | ||
| return self.txt_parser.wavefunction_amplitude(self._get_file_content(self._get_wavefunction_file())) | ||
| data = self.txt_parser.wavefunction_amplitude(self._get_file_content(self._get_wavefunction_file())) |
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Let's explain what's happening here
timurbazhirov
approved these changes
Jan 23, 2026
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