tblite_api_calculator Module Reference

API export for managing tight-binding parameters and calculators. More...

Data Types
type	vp_calculator
	Void pointer to calculator type. More...

Functions/Subroutines
type(c_ptr) function, public	new_gfn2_calculator_api (vctx, vmol, config)
type(c_ptr) function, public	new_ipea1_calculator_api (vctx, vmol, config)
type(c_ptr) function, public	new_gfn1_calculator_api (vctx, vmol, config)
type(c_ptr) function, public	new_xtb_calculator_api (vctx, vmol, vparam, config)
subroutine, public	delete_calculator_api (vcalc)
subroutine, public	set_calculator_mixer_damping_api (vctx, vcalc, damping)
subroutine, public	set_calculator_mixer_memory_api (vctx, vcalc, memory)
subroutine, public	set_calculator_mixer_api (vctx, vcalc, mixer)
subroutine, public	set_calculator_max_iter_api (vctx, vcalc, max_iter)
subroutine, public	set_calculator_accuracy_api (vctx, vcalc, accuracy)
subroutine, public	set_calculator_temperature_api (vctx, vcalc, etemp)
subroutine, public	set_calculator_temperature_annealing_api (vctx, vcalc, initial_etemp, hold, cycles)
subroutine, public	set_calculator_save_integrals_api (vctx, vcalc, save_integrals)
subroutine, public	get_singlepoint_api (vctx, vmol, vcalc, vres)
subroutine, public	push_back_post_processing_str_api (vctx, vcalc, vmol, charptr)
subroutine, public	push_back_post_processing_param_api (vctx, vcalc, vmol, vparam)

Variables
logical, parameter	debug = .false.

Detailed Description

API export for managing tight-binding parameters and calculators.