mirror of https://github.com/pfloos/quack
120 lines
4.0 KiB
Bash
Executable File
120 lines
4.0 KiB
Bash
Executable File
#! /bin/bash
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MOL=$1
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BASIS=$2
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w_start=0.00
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w_end=1.05
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dw=0.05
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w1=0.00
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XF=$3
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CF=$4
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# for H
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#aw1="1.49852 7.79815 25.1445"
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#aw2="0.424545 -0.0382349 -0.32472"
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# for He
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#aw1="0.429447 0.053506 -0.339391"
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#aw2="0.254939 -0.0893396 0.00765453"
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# for H2
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aw1="0.445525 0.0901503 -0.286898"
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aw2="0.191734 -0.0364788 -0.017035"
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# for Li
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#aw1="0.055105 -0.00943825 -0.0267771"
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#aw2="0.0359827 0.0096623 -0.0173542"
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# for Li+
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#aw1="0.503566, 0.137076, -0.348529"
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#aw2="0.0553828, 0.00830375, -0.0234602"
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# for B
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#aw1="0.052676 -0.00624118 -0.000368825"
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#aw2="0.0385558 -0.0015764 -0.000894297"
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# for O
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#aw1="-0.0187067 -0.0141017 -0.0100849"
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#aw2="0.00544868 -0.0000118236 -0.000163245"
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# for Al
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#aw1="-0.00201219 -0.00371002 -0.00212719"
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#aw2="-0.00117715 0.00188738 -0.000414761"
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# for Be
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#aw1="0.0663282, -0.0117682, -0.0335909"
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#aw2="0.0479262, 0.00966351, -0.0208712"
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DATA=${MOL}_${BASIS}_${XF}_${CF}_${w2}.dat
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rm $DATA
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touch $DATA
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for w2 in $(seq $w_start $dw $w_end)
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do
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## w2=${w1}
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echo "# Restricted or unrestricted KS calculation" > input/dft
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echo " eDFT-UKS" >> input/dft
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echo "# exchange rung:" >> input/dft
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echo "# Hartree = 0" >> input/dft
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echo "# LDA = 1: RS51,RMFL20" >> input/dft
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echo "# GGA = 2: RB88" >> input/dft
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echo "# Hybrid = 4" >> input/dft
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echo "# Hartree-Fock = 666" >> input/dft
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echo " 1 $XF " >> input/dft
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echo "# correlation rung: " >> input/dft
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echo "# Hartree = 0" >> input/dft
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echo "# LDA = 1: RVWN5,RMFL20" >> input/dft
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echo "# GGA = 2: " >> input/dft
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echo "# Hybrid = 4: " >> input/dft
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echo "# Hartree-Fock = 666" >> input/dft
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echo " 0 $CF " >> input/dft
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echo "# quadrature grid SG-n" >> input/dft
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echo " 1" >> input/dft
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echo "# Number of states in ensemble (nEns)" >> input/dft
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echo " 3" >> input/dft
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echo "# occupation numbers of orbitals nO and nO+1" >> input/dft
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echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo " " >> input/dft
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echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo " 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo " " >> input/dft
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echo " 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
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echo "# Ensemble weights: wEns(1),...,wEns(nEns-1)" >> input/dft
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echo " ${w1} ${w2} " >> input/dft
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echo "# Ncentered ? 0 for NO " >> input/dft
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echo " 0 " >> input/dft
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echo "# Parameters for CC weight-dependent exchange functional" >> input/dft
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echo ${aw1} >> input/dft
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echo ${aw2} >> input/dft
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echo "# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2" >> input/dft
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echo "2" >> input/dft
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echo "# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type" >> input/dft
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echo " 1000 0.00001 T 5 1 1" >> input/dft
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OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w2}.out
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./GoXC $MOL $BASIS > ${OUTPUT}
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Ew=`grep "Ensemble energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
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E0=`grep "Individual energy state 1:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
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E1=`grep "Individual energy state 2:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
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E2=`grep "Individual energy state 3:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
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IP=`grep "Ionization Potential" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
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EA=`grep "Electronic Affinity" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
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FG=`grep "Fundamental Gap" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
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Ex=`grep "Exchange energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
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HOMOa=`grep "HOMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
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LUMOa=`grep "LUMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
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HOMOb=`grep "HOMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
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LUMOb=`grep "LUMO b energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
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echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex $HOMOa $LUMOa $HOMOb $LUMOb
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echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex $HOMOa $LUMOa $HOMOb $LUMOb >> ${DATA}
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done
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