mirror of
https://github.com/pfloos/quack
synced 2024-06-21 12:42:15 +02:00
64 lines
2.2 KiB
Bash
Executable File
64 lines
2.2 KiB
Bash
Executable File
#! /bin/bash
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MOL=$1
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BASIS=$2
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w_start=0.0
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w_end=1.0
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dw=0.1
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w2=0.0
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XF=$3
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CF=$4
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aw1="0.000000 0.0000000 0.000000"
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aw2="0.000000 0.0000000 0.0000000"
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DATA=${MOL}_${BASIS}_${XF}_${CF}.dat
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rm $DATA
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touch $DATA
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for w1 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 "# Ensemble weights: wEns(1),...,wEns(nEns-1)" >> input/dft
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echo " ${w1} ${w2} " >> 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 ${aw2} >> input/dft
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echo "# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type" >> input/dft
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echo " 32 0.00001 T 5 1 1" >> input/dft
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OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w1}.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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echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA
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echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA >> ${DATA}
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done
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