Determination of the isobar quality ================================================= Peacemaker performs :math:`a_{mf}`, :math:`b_{xv}` parameter sampling on a grid, which can be specified in the ``[qce]`` section of the input file. For each pair, the quality of the resulting isobar is compared to certain experimental quantities. The following options are available for this purpose: single density, isobar, temperature of phase transition. The isobar quality is computed according to the following equation: .. math:: \mathrm{error} = w_\mathrm{density} \left(\frac{\rho - \rho^\mathrm{exp}}{\rho^\mathrm{exp}}\right)^2 + w_\mathrm{isobar} \frac{1}{N} \sum_{i=1}^{N} \left(\frac{V_i - V_i^\mathrm{exp}}{V_i^\mathrm{exp}}\right)^2 + w_\mathrm{phase\ transition} \left(\frac{T_\mathrm{pt} - T_\mathrm{pt}^\mathrm{exp}}{T_\mathrm{pt}^\mathrm{exp}}\right)^2 Any combination of the experimental data above can be chosen. The relative importance of each quantity can be specified by the weight :math:`w`. Isobars are specified by an *isobar file*. This file shall contain two columns of numbers: temperatures in K in column one and volumes in :math:`\mathrm{dm^3}` in column two. All temperatures must be within the temperature range specified in the ``[qce]`` section. There are no requirements on the order of the temperatures. Temperatures may be included multiple times to put special weight on them. If a reference temperature is not equal to the temperature specified by the temperature range in the ``[qce]`` section, linear interpolation between the two closest temperatures is performed.