tblite_api_calculator::vp_calculator Type Reference

Void pointer to calculator type. More...

Data Fields
type(xtb_calculator)	ptr
	Actual payload.
real(wp)	accuracy = 1.0_wp
	Calculation accuracy.
real(wp)	etemp = 300.0_wp * 3.166808578545117e-06_wp
	Electronic temperature.
integer	guess = tblite_guess_sad
	Wavefunction guess.
integer	nspin = 1
	Numbers of spin channels for calculator.
type(post_processing_list)	post_proc

Detailed Description

Void pointer to calculator type.

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

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