units.h File Reference

#include "realtype.h"

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Macros
#define	UNIT_one_Angstrom   ((ergo_real)(1.0 / 0.5291772083))
#define	UNIT_one_Debye   0.393456
#define	UNIT_one_eV   0.0367502

Macro Definition Documentation

#define UNIT_one_Angstrom   ((ergo_real)(1.0 / 0.5291772083))

Referenced by compute_grid(), compute_h_core_matrix_sparse(), SCF_restricted::create_gabedit_file(), es_mol_unit_angstrom(), readMoleculeFileInMolFormat(), readMoleculeFileInXyzFormat(), and SCF_general::SCF_general().

#define UNIT_one_Debye   0.393456

#define UNIT_one_eV   0.0367502

Referenced by LR::EigenSolver::computeMoments(), get_dens_from_cmo_zeroT(), get_dens_from_fock_sparse(), and SCF_restricted::get_new_density_matrix().