Editing Reverse Monte Carlo
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#Select and move one atom at random and calculate the new (''n''=New) distribution function, structure factor and: | #Select and move one atom at random and calculate the new (''n''=New) distribution function, structure factor and: | ||
#:<math>\chi_n^2=\sum_i(S_n^C(Q_i)-S^E(Q_i))^2/\sigma(Q_i)^2</math> | #:<math>\chi_n^2=\sum_i(S_n^C(Q_i)-S^E(Q_i))^2/\sigma(Q_i)^2</math> | ||
#If <math>\chi_n^2<\chi_o^2</math> accept the move and let the new configuration become the old. If <math>\chi_n^2 | #If <math>\chi_n^2<\chi_o^2</math> accept the move and let the new configuration become the old. If <math>\chi_n^2>\chi_o^2</math> then the move is accepted with probability <math>\exp(-(\chi_n^2-\chi_0^2)/2)</math> otherwise it is rejected. | ||
#repeat from step 5. | #repeat from step 5. | ||
When <math>\chi^2</math> have reached an equilibrium the configuration is saved and can be analysed. | When <math>\chi^2</math> have reached an equilibrium the configuration is saved and can be analysed. |