RgpotXtbConfig Struct Reference

#include <xtb_c_abi.h>

Public Attributes
int	method
	RGPOT_XTB_METHOD_*.
double	accuracy
double	electronic_temperature
	Kelvin.
int	max_iterations
double	charge
int	uhf

Detailed Description

Definition at line 38 of file xtb_c_abi.h.

Member Data Documentation

accuracy

double RgpotXtbConfig::accuracy

Definition at line 40 of file xtb_c_abi.h.

charge

double RgpotXtbConfig::charge

Definition at line 43 of file xtb_c_abi.h.

electronic_temperature

double RgpotXtbConfig::electronic_temperature

Kelvin.

Definition at line 41 of file xtb_c_abi.h.

max_iterations

int RgpotXtbConfig::max_iterations

Definition at line 42 of file xtb_c_abi.h.

method

int RgpotXtbConfig::method

RGPOT_XTB_METHOD_*.

Definition at line 39 of file xtb_c_abi.h.

uhf

int RgpotXtbConfig::uhf

Definition at line 44 of file xtb_c_abi.h.

---

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

• /home/runner/work/eOn/eOn/include/eon/potentials/Rgpot/xtb_c_abi.h