#!/bin/csh -f #setenv GFORTRAN_UNBUFFERED_ALL y ## *** マフィンティン半径 *** set RMTOMEGA=0.43951815598150528923 ## *** 係数 *** set KEISUU_OMEGA="10000.0" set KEISUU_COA="0.5" ## *** 初期値 *** set OMEGA=$1 set COA=$2 ## *** 微分のステップ *** set dOMEGA="1.0" set dCOA="0.01" set OMEGA_PLUS=`echo "${OMEGA}+${dOMEGA}" | bc -l` set OMEGA_MINUS=`echo "${OMEGA}-${dOMEGA}" | bc -l` set COA_PLUS=`echo "${COA}+${dCOA}" | bc -l` set COA_MINUS=`echo "${COA}-${dCOA}" | bc -l` ## *** 第一原理計算 *** set ENE=`./dogo.sh ${OMEGA} ${COA} ${RMTOMEGA}` echo "Center energy:" ${ENE} "(Ry)" set ENE_OMEGA_PLUS=`./dogo.sh ${OMEGA_PLUS} ${COA} ${RMTOMEGA}` echo "Omega plus: " ${ENE_OMEGA_PLUS} "(Ry)" set ENE_OMEGA_MINUS=`./dogo.sh ${OMEGA_MINUS} ${COA} ${RMTOMEGA}` echo "Omega minus: " ${ENE_OMEGA_MINUS} "(Ry)" set ENE_COA_PLUS=`./dogo.sh ${OMEGA} ${COA_PLUS} ${RMTOMEGA}` echo "c/a plus: " ${ENE_COA_PLUS} "(Ry)" set ENE_COA_MINUS=`./dogo.sh ${OMEGA} ${COA_MINUS} ${RMTOMEGA}` echo "c/a minus: " ${ENE_COA_MINUS} "(Ry)" ## *** 数値微分(中心差分) *** set dENEdOMEGA=`echo "(${ENE_OMEGA_PLUS}+(-1*${ENE_OMEGA_MINUS}))/(2*${dOMEGA})" | bc -l` echo ${dENEdOMEGA} set dENEdCOA=`echo "(${ENE_COA_PLUS}+(-1*${ENE_COA_MINUS}))/(2*${dCOA})" | bc -l` echo ${dENEdCOA} echo ${OMEGA} ${COA} ${ENE} >> analysis/steepest.txt set OMEGA=`echo "scale=7; (${OMEGA}-${KEISUU_OMEGA}*${dENEdOMEGA})/1.0" | bc -l` set COA=`echo "scale=7; (${COA}-${KEISUU_COA}*${dENEdCOA})/1.0" | bc -l` echo "Next:" echo "./steepest.sh" ${OMEGA} ${COA}