LCAO version of Ehrenfest dynamics
I am really new to GPAW. As such, I am struggling with the interfaces and functionality. So far it seems that for my systems (small isolated organic fluorophores) LCAO mode is much faster, which is a huge plus since I don't have any cluster access, only old 8 core CPU. Manual seems to suggest that Ehrenfest dynamics could also be performed in lcao mode:
Ehrenfest TDDFT/MD is also available in LCAO mode.
However, not much explanation is given. I tried naively to get GS file with LCAO and then substitute TDDFT class for LCAOTDDFT in my TD file. Unfortunately, it seems that EhrenfestVelocityVerlet demands get_td_energy which LCAOTDDFT, unlike TDDFT, simply does not have. It makes sense based on the description of the Ehrenfest module. The error is as follows:
rank=0 L00: Traceback (most recent call last):
rank=0 L01: File "/usr/lib/python3.6/runpy.py", line 193, in _run_module_as_main
rank=0 L02: "main", mod_spec)
rank=0 L03: File "/usr/lib/python3.6/runpy.py", line 85, in _run_code
rank=0 L04: exec(code, run_globals)
rank=0 L05: File "/home/des/GPAW/lib/python/gpaw-20.1.0-py3.6-linux-x86_64.egg/gpaw/main.py", line 2, in
rank=0 L06: main()
rank=0 L07: File "/home/des/GPAW/lib/python/gpaw-20.1.0-py3.6-linux-x86_64.egg/gpaw/cli/main.py", line 80, in main
rank=0 L08: ase_main('gpaw', 'GPAW command-line tool', version, commands, hook)
rank=0 L09: File "/home/des/.local/lib/python3.6/site-packages/ase/cli/main.py", line 102, in main
rank=0 L10: f(args)
rank=0 L11: File "/home/des/GPAW/lib/python/gpaw-20.1.0-py3.6-linux-x86_64.egg/gpaw/cli/python.py", line 34, in run
rank=0 L12: runpy.run_path(args.arguments[0], run_name='main')
rank=0 L13: File "/usr/lib/python3.6/runpy.py", line 263, in run_path
rank=0 L14: pkg_name=pkg_name, script_name=fname)
rank=0 L15: File "/usr/lib/python3.6/runpy.py", line 96, in _run_module_code
rank=0 L16: mod_name, mod_spec, pkg_name, script_name)
rank=0 L17: File "/usr/lib/python3.6/runpy.py", line 85, in _run_code
rank=0 L18: exec(code, run_globals)
rank=0 L19: File "TD.py", line 27, in
rank=0 L20: ehrenfest = EhrenfestVelocityVerlet(tdcalc)
rank=0 L21: File "/home/des/GPAW/lib/python/gpaw-20.1.0-py3.6-linux-x86_64.egg/gpaw/tddft/ehrenfest.py", line 77, in init
rank=0 L22: self.calc.get_td_energy()
rank=0 L23: AttributeError: 'LCAOTDDFT' object has no attribute 'get_td_energy'
What would be the best course of action? Many thanks in advance.