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type(c_ptr) function, public | new_gfn2_calculator_api (vctx, vmol) |
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type(c_ptr) function, public | new_ipea1_calculator_api (vctx, vmol) |
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type(c_ptr) function, public | new_gfn1_calculator_api (vctx, vmol) |
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type(c_ptr) function, public | new_xtb_calculator_api (vctx, vmol, vparam) |
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subroutine, public | delete_calculator_api (vcalc) |
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subroutine, public | set_calculator_mixer_damping_api (vctx, vcalc, damping) |
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subroutine, public | set_calculator_max_iter_api (vctx, vcalc, max_iter) |
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subroutine, public | set_calculator_accuracy_api (vctx, vcalc, accuracy) |
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subroutine, public | set_calculator_temperature_api (vctx, vcalc, etemp) |
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subroutine, public | set_calculator_save_integrals_api (vctx, vcalc, save_integrals) |
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subroutine, public | get_singlepoint_api (vctx, vmol, vcalc, vres) |
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subroutine, public | push_back_post_processing_str_api (vctx, vcalc, charptr) |
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subroutine, public | push_back_post_processing_param_api (vctx, vcalc, vparam) |
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API export for managing tight-binding parameters and calculators.
