calculator.f90 File Reference

Provides API exports for the tblite_calculator handle. More...

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

Modules
module	tblite_api_calculator
	API export for managing tight-binding parameters and calculators.

Functions/Subroutines
type(c_ptr) function, public	tblite_api_calculator::new_gfn2_calculator_api (vctx, vmol)
type(c_ptr) function, public	tblite_api_calculator::new_ipea1_calculator_api (vctx, vmol)
type(c_ptr) function, public	tblite_api_calculator::new_gfn1_calculator_api (vctx, vmol)
type(c_ptr) function, public	tblite_api_calculator::new_xtb_calculator_api (vctx, vmol, vparam)
subroutine, public	tblite_api_calculator::delete_calculator_api (vcalc)
subroutine, public	tblite_api_calculator::set_calculator_mixer_damping_api (vctx, vcalc, damping)
subroutine, public	tblite_api_calculator::set_calculator_max_iter_api (vctx, vcalc, max_iter)
subroutine, public	tblite_api_calculator::set_calculator_accuracy_api (vctx, vcalc, accuracy)
subroutine, public	tblite_api_calculator::set_calculator_temperature_api (vctx, vcalc, etemp)
subroutine, public	tblite_api_calculator::set_calculator_save_integrals_api (vctx, vcalc, save_integrals)
subroutine, public	tblite_api_calculator::get_singlepoint_api (vctx, vmol, vcalc, vres)
subroutine, public	tblite_api_calculator::push_back_post_processing_str_api (vctx, vcalc, charptr)
subroutine, public	tblite_api_calculator::push_back_post_processing_param_api (vctx, vcalc, vparam)

Variables
logical, parameter	tblite_api_calculator::debug = .false.

Detailed Description

Provides API exports for the tblite_calculator handle.