GamesAsciiParser.cpp File Reference

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Functions
void	Cartesian2Spherical (int n, double *Cart, double *Sphe)

Function Documentation

Cartesian2Spherical()

void Cartesian2Spherical	(	int	n,
		double *	Cart,
		double *	Sphe
	)

Definition at line 892 of file GamesAsciiParser.cpp.

References qmcplusplus::n, and qmcplusplus::sqrt().

{
  switch (n)
  {
  case 1: {
    *Sphe = *Cart;
    break;
  }
  case 3: {
    // m = -1
    *(Sphe) = *(Cart + 1);
    // m = 0
    *(Sphe + 1) = *(Cart + 2);
    // m = 1
    *(Sphe + 2) = *(Cart);
    break;
  }
  case 5: {
    // m = -2
    *(Sphe) = *(Cart + 3);
    // m = -1
    *(Sphe + 1) = *(Cart + 5);
    // m = 0
    *(Sphe + 2) = *(Cart + 2) - 0.5 * (*(Cart) + *(Cart + 1));
    // m = 1
    *(Sphe + 3) = *(Cart + 4);
    // m = 2
    *(Sphe + 4) = std::sqrt(0.75) * (*(Cart) - *(Cart + 1));
    break;
  }
  case 7: {
    // m = -3
    *(Sphe) = -1.0 * std::sqrt(5.0 / 8.0) * (*(Cart + 1)) + std::sqrt(9.0 / 8.0) * (*(Cart + 3));
    // m = -2
    *(Sphe + 1) = *(Cart + 9);
    // m = -1
    *(Sphe + 2) = std::sqrt(6.0 / 5.0) * (*(Cart + 8)) - std::sqrt(3.0 / 8.0) * (*(Cart + 1)) -
        std::sqrt(6.0 / 5.0) * (*(Cart + 3)) / 4.0;
    // m = 0
    *(Sphe + 3) = *(Cart + 2) - 3.0 / std::sqrt(10.0) * (*(Cart + 4) + *(Cart + 6));
    // m = 1
    *(Sphe + 4) = std::sqrt(6.0 / 5.0) * (*(Cart + 7)) - std::sqrt(3.0 / 8.0) * (*(Cart)) -
        std::sqrt(6.0 / 5.0) * (*(Cart + 5)) / 4.0;
    // m = 2
    *(Sphe + 5) = std::sqrt(3.0 / 4.0) * (*(Cart + 4) - *(Cart + 6));
    // m = 3
    *(Sphe + 6) = -1.0 * std::sqrt(5.0 / 8.0) * (*(Cart)) + std::sqrt(9.0 / 8.0) * (*(Cart + 5));
    break;
  }
  case 9: {
    // m = -4
    *(Sphe) = std::sqrt(5.0 / 4.0) * (*(Cart + 3) - *(Cart + 5));
    // m = -3
    *(Sphe + 1) = -1.0 * std::sqrt(5.0 / 8.0) * (*(Cart + 6)) + std::sqrt(9.0 / 8.0) * (*(Cart + 12));
    // m = -2
    *(Sphe + 2) = std::sqrt(9.0 / 7.0) * (*(Cart + 14)) - std::sqrt(5.0 / 28.0) * (*(Cart + 3) + *(Cart + 5));
    // m = -1
    *(Sphe + 3) = std::sqrt(10.0 / 7.0) * (*(Cart + 8)) - 0.75 * std::sqrt(10.0 / 7.0) * (*(Cart + 6)) -
        0.75 * std::sqrt(2.0 / 7.0) * (*(Cart + 12));
    // m = 0
    *(Sphe + 4) = *(Cart + 2) + std::sqrt(9.0 / 32.0) * (*(Cart) + *(Cart + 1)) -
        3.0 * std::sqrt(6.0 / 35.0) * (*(Cart + 10) + *(Cart + 11) - 0.25 * (*(Cart + 9)));
    // m = 1
    *(Sphe + 5) = std::sqrt(10.0 / 7.0) * (*(Cart + 7)) - 0.75 * std::sqrt(10.0 / 7.0) * (*(Cart + 4)) -
        0.75 * std::sqrt(2.0 / 7.0) * (*(Cart + 13));
    // m = 2
    *(Sphe + 6) =
        1.5 * std::sqrt(3.0 / 7.0) * (*(Cart + 10) - *(Cart + 11)) - std::sqrt(5.0 / 16.0) * (*(Cart) - *(Cart + 1));
    // m = 3
    *(Sphe + 7) = std::sqrt(5.0 / 8.0) * (*(Cart + 4)) - std::sqrt(9.0 / 8.0) * (*(Cart + 13));
    // m = 4
    *(Sphe + 8) = std::sqrt(35.0) / 8.0 * (*(Cart) + *(Cart + 1)) - std::sqrt(3.0) * 0.75 * (*(Cart + 9));
    break;
  }
  /* GAMESS doesn't allow H or higher
      case 11:
      {
        // m = -5
        *(Sphe)   = 0.75*std::sqrt(7.0/8.0)*(*(Cart)+*(Cart))+std::sqrt()*(*(Cart)+*(Cart))-std::sqrt()*(*(Cart)+*(Cart));
        // m = -4
        *(Sphe+1)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = -3
        *(Sphe+2)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = -2
        *(Sphe+3)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = -1
        *(Sphe+4)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 0
        *(Sphe+5)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 1
        *(Sphe+6)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 2
        *(Sphe+7)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 3
        *(Sphe+8)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 4
        *(Sphe+9)   = std::sqrt()*(*(Cart)+*(Cart));
        // m = 5
        *(Sphe+10)   = std::sqrt()*(*(Cart)+*(Cart));
      }
  */
  default: {
    std::cerr << "Error in Cartesian2Spherical. Invalid n: " << n << std::endl;
    abort();
  }
  }
}