## File: exx_vector.h

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openmx 3.7.6-1
 `1234567891011121314151617181920212223242526272829303132333435363738394041424344454647484950515253` ``````/*---------------------------------------------------------------------- exx_vector.h Some simple geometrical calculations. Coded by M. Toyoda 07/JAN/2010 ----------------------------------------------------------------------*/ #ifndef EXX_VECTOR_H_INCLUDED #define EXX_VECTOR_H_INCLUDED double EXX_Vector_Distance(const double v[3], const double w[3]); void EXX_Vector_F2C( double v_c[3], /* (OUT) v in cartesian coord */ const double v[3], /* (IN) a vector in fractional coord */ const double pvec[9] /* (IN) primitive translational vectors */ ); void EXX_Vector_C2F( double v_f[3], /* (OUT) v in cartesian coord */ const double v[3], /* (IN) a vector in fractional coord */ const double pvec[9] /* (IN) primitive translational vectors */ ); void EXX_Vector_F2C_Offsite( double v_c[3], /* (OUT) v in cartesian coord */ const double v[3], /* (IN) a vector in fractional coord */ const double pvec[9], /* (IN) primitive translational vectors */ int icell, int nshell ); void EXX_Vector_C2S( const double v[3], /* (IN) a vector in cartesian */ double *r, /* (OUT) v in spherical coord */ double *theta, double *phi ); void EXX_Vector_PAO_Overlap( double rc1, /* (IN) cutoff of PAO 1 */ double rc2, /* (IN) cutoff of PAO 2 */ double d, /* (IN) displacement */ double *pair_rc, /* (OUT) cutoff of overlap */ double *pair_cx /* (OUT) dividing ratio of center of overlap */ ); #endif /* EXX_VECTOR_H_INCLUDED */ ``````