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scripts

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This commit is contained in:
Pierre-Francois Loos 2020-03-22 20:34:12 +01:00
parent 3c050ffe4f
commit d4e45efeec
18 changed files with 209 additions and 0 deletions
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0
extract.sh → scripts/extract.sh
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0
run_sph.sh → scripts/run_sph.sh
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19
scripts/scan_BF.sh Executable file
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#! /bin/bash
MOL="BF"
BASIS="cc-pvdz"
R_START=1.9
R_END=3.3
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 7 7 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " B 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

19
scripts/scan_BF_FC.sh Executable file
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#! /bin/bash
MOL="BF"
BASIS="cc-pvqz"
R_START=2.1
R_END=3.3
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 7 7 4 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " B 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

0
scan_Be2.sh → scripts/scan_Be2.sh
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19
scripts/scan_CO.sh Executable file
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#! /bin/bash
MOL="CO"
BASIS="cc-pvdz"
R_START=1.7
R_END=2.9
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 7 7 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " C 0. 0. 0." >> examples/molecule.$MOL
echo " O 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

19
scripts/scan_CO_FC.sh Executable file
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#! /bin/bash
MOL="CO"
BASIS="cc-pvqz"
R_START=1.7
R_END=2.9
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 7 7 4 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " C 0. 0. 0." >> examples/molecule.$MOL
echo " O 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

19
scripts/scan_F2.sh Executable file
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#! /bin/bash
MOL="F2"
BASIS="cc-pvtz"
R_START=2.0
R_END=3.4
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 9 9 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " F 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

19
scripts/scan_F2_FC.sh Executable file
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#! /bin/bash
MOL="F2"
BASIS="cc-pvqz"
R_START=2.0
R_END=2.5
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 9 9 4 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " F 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

0
scan_H2.sh → scripts/scan_H2.sh
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19
scripts/scan_HCl.sh Executable file
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#! /bin/bash
MOL="HCl"
BASIS="cc-pvdz"
R_START=2.0
R_END=3.3
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 9 9 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " H 0. 0. 0." >> examples/molecule.$MOL
echo " Cl 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

19
scripts/scan_HCl_FC.sh Executable file
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@ -0,0 +1,19 @@
#! /bin/bash
MOL="HCl"
BASIS="cc-pvqz"
R_START=2.0
R_END=3.3
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 9 9 10 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " H 0. 0. 0." >> examples/molecule.$MOL
echo " Cl 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

0
scan_LiF.sh → scripts/scan_LiF.sh
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19
scripts/scan_LiF_FC.sh Executable file
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#! /bin/bash
MOL="LiF"
BASIS="cc-pvqz"
R_START=3.5
R_END=3.5
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 6 6 4 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

0
scan_LiH.sh → scripts/scan_LiH.sh
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19
scripts/scan_LiH_FC.sh Executable file
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#! /bin/bash
MOL="LiH"
BASIS="cc-pvqz"
R_START=3.5
R_END=3.6
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 2 2 2 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done

0
scan_N2.sh → scripts/scan_N2.sh
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19
scripts/scan_N2_FC.sh Executable file
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#! /bin/bash
MOL="N2"
BASIS="cc-pvqz"
R_START=1.7
R_END=2.6
DR=0.1
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 7 7 4 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " N 0. 0. 0." >> examples/molecule.$MOL
echo " N 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
done