From d4e45efeecf28c720bab7600d5f738e873b72368 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 22 Mar 2020 20:34:12 +0100 Subject: [PATCH] scripts --- extract.sh => scripts/extract.sh | 0 run_sph.sh => scripts/run_sph.sh | 0 scripts/scan_BF.sh | 19 +++++++++++++++++++ scripts/scan_BF_FC.sh | 19 +++++++++++++++++++ scan_Be2.sh => scripts/scan_Be2.sh | 0 scripts/scan_CO.sh | 19 +++++++++++++++++++ scripts/scan_CO_FC.sh | 19 +++++++++++++++++++ scripts/scan_F2.sh | 19 +++++++++++++++++++ scripts/scan_F2_FC.sh | 19 +++++++++++++++++++ scan_H2.sh => scripts/scan_H2.sh | 0 scripts/scan_HCl.sh | 19 +++++++++++++++++++ scripts/scan_HCl_FC.sh | 19 +++++++++++++++++++ scan_LiF.sh => scripts/scan_LiF.sh | 0 scripts/scan_LiF_FC.sh | 19 +++++++++++++++++++ scan_LiH.sh => scripts/scan_LiH.sh | 0 scripts/scan_LiH_FC.sh | 19 +++++++++++++++++++ scan_N2.sh => scripts/scan_N2.sh | 0 scripts/scan_N2_FC.sh | 19 +++++++++++++++++++ 18 files changed, 209 insertions(+) rename extract.sh => scripts/extract.sh (100%) rename run_sph.sh => scripts/run_sph.sh (100%) create mode 100755 scripts/scan_BF.sh create mode 100755 scripts/scan_BF_FC.sh rename scan_Be2.sh => scripts/scan_Be2.sh (100%) create mode 100755 scripts/scan_CO.sh create mode 100755 scripts/scan_CO_FC.sh create mode 100755 scripts/scan_F2.sh create mode 100755 scripts/scan_F2_FC.sh rename scan_H2.sh => scripts/scan_H2.sh (100%) create mode 100755 scripts/scan_HCl.sh create mode 100755 scripts/scan_HCl_FC.sh rename scan_LiF.sh => scripts/scan_LiF.sh (100%) create mode 100755 scripts/scan_LiF_FC.sh rename scan_LiH.sh => scripts/scan_LiH.sh (100%) create mode 100755 scripts/scan_LiH_FC.sh rename scan_N2.sh => scripts/scan_N2.sh (100%) create mode 100755 scripts/scan_N2_FC.sh diff --git a/extract.sh b/scripts/extract.sh similarity index 100% rename from extract.sh rename to scripts/extract.sh diff --git a/run_sph.sh b/scripts/run_sph.sh similarity index 100% rename from run_sph.sh rename to scripts/run_sph.sh diff --git a/scripts/scan_BF.sh b/scripts/scan_BF.sh new file mode 100755 index 0000000..7165ec8 --- /dev/null +++ b/scripts/scan_BF.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scripts/scan_BF_FC.sh b/scripts/scan_BF_FC.sh new file mode 100755 index 0000000..fd036c8 --- /dev/null +++ b/scripts/scan_BF_FC.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scan_Be2.sh b/scripts/scan_Be2.sh similarity index 100% rename from scan_Be2.sh rename to scripts/scan_Be2.sh diff --git a/scripts/scan_CO.sh b/scripts/scan_CO.sh new file mode 100755 index 0000000..6a9e012 --- /dev/null +++ b/scripts/scan_CO.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scripts/scan_CO_FC.sh b/scripts/scan_CO_FC.sh new file mode 100755 index 0000000..ad26ee7 --- /dev/null +++ b/scripts/scan_CO_FC.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scripts/scan_F2.sh b/scripts/scan_F2.sh new file mode 100755 index 0000000..531048d --- /dev/null +++ b/scripts/scan_F2.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scripts/scan_F2_FC.sh b/scripts/scan_F2_FC.sh new file mode 100755 index 0000000..9968a35 --- /dev/null +++ b/scripts/scan_F2_FC.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scan_H2.sh b/scripts/scan_H2.sh similarity index 100% rename from scan_H2.sh rename to scripts/scan_H2.sh diff --git a/scripts/scan_HCl.sh b/scripts/scan_HCl.sh new file mode 100755 index 0000000..2cbe1e6 --- /dev/null +++ b/scripts/scan_HCl.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scripts/scan_HCl_FC.sh b/scripts/scan_HCl_FC.sh new file mode 100755 index 0000000..ef0048f --- /dev/null +++ b/scripts/scan_HCl_FC.sh @@ -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 + diff --git a/scan_LiF.sh b/scripts/scan_LiF.sh similarity index 100% rename from scan_LiF.sh rename to scripts/scan_LiF.sh diff --git a/scripts/scan_LiF_FC.sh b/scripts/scan_LiF_FC.sh new file mode 100755 index 0000000..675d0ae --- /dev/null +++ b/scripts/scan_LiF_FC.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scan_LiH.sh b/scripts/scan_LiH.sh similarity index 100% rename from scan_LiH.sh rename to scripts/scan_LiH.sh diff --git a/scripts/scan_LiH_FC.sh b/scripts/scan_LiH_FC.sh new file mode 100755 index 0000000..06ab4f3 --- /dev/null +++ b/scripts/scan_LiH_FC.sh @@ -0,0 +1,19 @@ +#! /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 + diff --git a/scan_N2.sh b/scripts/scan_N2.sh similarity index 100% rename from scan_N2.sh rename to scripts/scan_N2.sh diff --git a/scripts/scan_N2_FC.sh b/scripts/scan_N2_FC.sh new file mode 100755 index 0000000..12c355b --- /dev/null +++ b/scripts/scan_N2_FC.sh @@ -0,0 +1,19 @@ +#! /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 +