tblite_xtb_calculator::xtb_config Type Reference

Configuration for calculator. More...

Data Fields
real(wp)	smooth_cutoff = 0.05_wp
	Whether to use a smooth cutoff for the dispersion energy.

Detailed Description

Configuration for calculator.

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/xtb/calculator.f90