Constant.h

/*===========================================================================
This file is part of AC4DC.

    AC4DC is free software: you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    AC4DC is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with AC4DC.  If not, see <https://www.gnu.org/licenses/>.
===========================================================================*/
#pragma once

/* This header contains some Physical constants, 
functions for calculations of Wigner 3j, 6j symbols, and Clebsh-Gordan coefficients,
and some data containers used througout the code. */
#include <vector>
using namespace std;

namespace Constant
{
	const double Pi = 3.1415926535897932384626433832795;
	const double Alpha = 0.0072973525698;
	const double Alpha2 = Constant::Alpha * Constant::Alpha;
	const double Fm = 1.8897261246 / 100000;
	const double fs_in_au = 0.02418884;//femtosecond in au
	const double eV_in_au = 27.211385;//electron volts in atomic units
	const double Intensity_in_au = 6.434;// x10^15 W/cm^2 //3.50944758;//x10^2 W/nm^2
	const double Fluence_in_au = 0.155689291;//J/cm^2
	const double au2_in_barn = 5.2917721067*5.2917721067*1000000;//atomic units to Barns.
	const double au2_in_Mbarn = 5.2917721067*5.2917721067;//atomic units to Mega Barns.
	const double RiemannZeta3 = 1.202056903159594;
	const double au_in_Angs = 0.52917721067; // Bohr radius = 1 atomic unit in Angstrom.
	
	double Wigner3j(double, double, double, double, double, double);
}

namespace CustomDataType
{
	struct photo//photoionization rate
	{
		double val;//value of the rate in a.u.
		int hole;//orbital with hole
		double energy;
	};

	struct fluor//fluorescence rate
	{
		double val;//value of the rate in a.u.
		int fill;//filled orbital
		int hole;//orbital with hole
	};

	struct auger//auger decay rate
	{
		double val;
		int hole;
		int fill;
		int eject;
		double energy = 0;
	};

	struct ffactor//form factor for Q_mesh values in FormFactor class
	{
        // Hardcoded Q_mesh from 0 with 0.1 A^-1 step.
		int index;
		vector<double> val;
	};

	struct polarize
	{
		vector<int> reference;// Contains only occupancies of Orbitals, no Virtual included.
		double refEnergy;// Energy of the reference configuration.
		/* E1-selected excited configurations. 
		excited[][0] - orbital in reference from which to excite.
		excited[][1] - orbital in reference to which to excite.
		*/							
		vector<vector<int>> excited;// Includes both Orbitals and Virtual.
		vector<double> extEnergy;
		vector<double> Dipoles; // Reduced transition dipole matrix elements form 'reference' to 'excited'.
		int index = 0;
	};

	struct EIIdata
	{
		int init;
		vector<int> fin;
		vector<int> occ;
		vector<float> ionB;
		vector<float> kin; 
	};
}