From bc834c04660e767b6d6d0764bb5729f9714243e2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 23 Sep 2019 18:36:55 +0200 Subject: [PATCH] scan diatomics --- examples/molecule.LiF | 6 +-- examples/molecule.LiH | 6 +-- examples/molecule.N2 | 6 +-- extract.sh | 90 +++++++++++++++++++++++-------------------- input/basis | 82 ++++++++++++++++++++++++++++++--------- input/methods | 4 +- input/molecule | 6 +-- input/weight | 82 ++++++++++++++++++++++++++++++--------- scan_LiF.sh | 19 +++++++++ scan_LiH.sh | 19 +++++++++ scan_N2.sh | 19 +++++++++ 11 files changed, 248 insertions(+), 91 deletions(-) create mode 100755 scan_LiF.sh create mode 100755 scan_LiH.sh create mode 100755 scan_N2.sh diff --git a/examples/molecule.LiF b/examples/molecule.LiF index af780ce..92e0f2f 100644 --- a/examples/molecule.LiF +++ b/examples/molecule.LiF @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 6 6 0 0 + 2 6 6 0 0 # Znuc x y z - Li 0. 0. 0.000 - F 0. 0. 2.955 + Li 0. 0. 0. + F 0. 0. 1.5 diff --git a/examples/molecule.LiH b/examples/molecule.LiH index f276bf5..95a3003 100644 --- a/examples/molecule.LiH +++ b/examples/molecule.LiH @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 2 2 0 0 + 2 2 2 0 0 # Znuc x y z - Li 0. 0. 0.000 - H 0. 0. 3.015 + Li 0. 0. 0. + H 0. 0. 3.9 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 9c695f3..7f3b509 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 7 7 0 0 # Znuc x y z - N 0. 0. 0. - N 0. 0. 2.2 + N 0. 0. 0. + N 0. 0. 3.5 diff --git a/extract.sh b/extract.sh index 6f64e20..afdc8ed 100755 --- a/extract.sh +++ b/extract.sh @@ -27,6 +27,14 @@ INPUT=$1 echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW + echo + echo '*** RPA@TDHF information: RPA, RPA1 & RPA3 ***' + RPA_TDHF=`grep "RPA@TDHF correlation energy =" $INPUT| cut -f2 -d"="` + RPA1_TDHF=`grep "RPA@TDHF correlation energy (singlet) =" $INPUT| cut -f2 -d"="` + RPA3_TDHF=`grep "RPA@TDHF correlation energy (triplet) =" $INPUT| cut -f2 -d"="` + + echo -e "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF + echo echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***' RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="` @@ -47,69 +55,69 @@ INPUT=$1 echo echo '*** CIS and TDHF excitation energy (singlet & triplet) ***' - CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"` - CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1` - TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1` - TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1` + CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"` + CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1` + TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1` + TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1` echo -e "\t" $CIS1_1 "\t" $CIS3_1 "\t" $TDHF1_1 "\t" $TDHF3_1 - CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f4 -d"|"` - CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1` - TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1` - TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1` + CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f3 -d"|"` + CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1` + TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1` + TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1` echo -e "\t" $CIS1_2 "\t" $CIS3_2 "\t" $TDHF1_2 "\t" $TDHF3_2 - CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f4 -d"|"` - CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1` - TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1` - TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1` + CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f3 -d"|"` + CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1` + TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1` + TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1` echo -e "\t" $CIS1_3 "\t" $CIS3_3 "\t" $TDHF1_3 "\t" $TDHF3_3 - CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f4 -d"|"` - CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1` - TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1` - TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1` + CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f3 -d"|"` + CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1` + TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1` + TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1` echo -e "\t" $CIS1_4 "\t" $CIS3_4 "\t" $TDHF1_4 "\t" $TDHF3_4 - CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f4 -d"|"` - CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1` - TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1` - TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1` + CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f3 -d"|"` + CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1` + TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1` + TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1` echo -e "\t" $CIS1_5 "\t" $CIS3_5 "\t" $TDHF1_5 "\t" $TDHF3_5 echo echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***' - G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1` - G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1` - evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"` - evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"` + G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1` + G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1` + evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"` + evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f3 -d"|"` echo -e "\t" $G0W01_1 "\t" $G0W03_1 "\t" $evGW1_1 "\t" $evGW3_1 - G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1` - G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1` - evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"` - evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f4 -d"|"` + G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1` + G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1` + evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"` + evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f3 -d"|"` echo -e "\t" $G0W01_2 "\t" $G0W03_2 "\t" $evGW1_2 "\t" $evGW3_2 - G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1` - G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1` - evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"` - evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f4 -d"|"` + G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1` + G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1` + evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"` + evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f3 -d"|"` echo -e "\t" $G0W01_3 "\t" $G0W03_3 "\t" $evGW1_3 "\t" $evGW3_3 - G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1` - G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1` - evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"` - evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f4 -d"|"` + G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1` + G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1` + evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"` + evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f3 -d"|"` echo -e "\t" $G0W01_4 "\t" $G0W03_4 "\t" $evGW1_4 "\t" $evGW3_4 - G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1` - G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1` - evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"` - evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f4 -d"|"` + G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1` + G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1` + evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"` + evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f3 -d"|"` echo -e "\t" $G0W01_5 "\t" $G0W03_5 "\t" $evGW1_5 "\t" $evGW3_5 echo '*** MATHEMATICA OUTPUT ***' - echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5 + echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5 echo '*** DONE ***' diff --git a/input/basis b/input/basis index cf7e0d4..29d2d98 100644 --- a/input/basis +++ b/input/basis @@ -1,18 +1,64 @@ -1 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 -2 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 +1 6 +S 9 1.00 + 1.469000D+03 7.660000D-04 + 2.205000D+02 5.892000D-03 + 5.026000D+01 2.967100D-02 + 1.424000D+01 1.091800D-01 + 4.581000D+00 2.827890D-01 + 1.580000D+00 4.531230D-01 + 5.640000D-01 2.747740D-01 + 7.345000D-02 9.751000D-03 + 2.805000D-02 -3.180000D-03 +S 9 1.00 + 1.469000D+03 -1.200000D-04 + 2.205000D+02 -9.230000D-04 + 5.026000D+01 -4.689000D-03 + 1.424000D+01 -1.768200D-02 + 4.581000D+00 -4.890200D-02 + 1.580000D+00 -9.600900D-02 + 5.640000D-01 -1.363800D-01 + 7.345000D-02 5.751020D-01 + 2.805000D-02 5.176610D-01 +S 1 1.00 + 2.805000D-02 1.000000D+00 +P 4 1.00 + 1.534000D+00 2.278400D-02 + 2.749000D-01 1.391070D-01 + 7.362000D-02 5.003750D-01 + 2.403000D-02 5.084740D-01 +P 1 1.00 + 2.403000D-02 1.000000D+00 +D 1 1.00 + 1.144000D-01 1.0000000 +2 6 +S 9 1.00 + 1.471000D+04 7.210000D-04 + 2.207000D+03 5.553000D-03 + 5.028000D+02 2.826700D-02 + 1.426000D+02 1.064440D-01 + 4.647000D+01 2.868140D-01 + 1.670000D+01 4.486410D-01 + 6.356000D+00 2.647610D-01 + 1.316000D+00 1.533300D-02 + 3.897000D-01 -2.332000D-03 +S 9 1.00 + 1.471000D+04 -1.650000D-04 + 2.207000D+03 -1.308000D-03 + 5.028000D+02 -6.495000D-03 + 1.426000D+02 -2.669100D-02 + 4.647000D+01 -7.369000D-02 + 1.670000D+01 -1.707760D-01 + 6.356000D+00 -1.123270D-01 + 1.316000D+00 5.628140D-01 + 3.897000D-01 5.687780D-01 +S 1 1.00 + 3.897000D-01 1.000000D+00 +P 4 1.00 + 2.267000D+01 4.487800D-02 + 4.977000D+00 2.357180D-01 + 1.347000D+00 5.085210D-01 + 3.471000D-01 4.581200D-01 +P 1 1.00 + 3.471000D-01 1.000000D+00 +D 1 1.00 + 1.640000D+00 1.0000000 diff --git a/input/methods b/input/methods index d324776..46c8861 100644 --- a/input/methods +++ b/input/methods @@ -5,10 +5,10 @@ # CCD CCSD CCSD(T) F F F # CIS TDHF ADC - F F F + T T F # GF2 GF3 F F # G0W0 evGW qsGW - T F T + T T F # MCMP2 F diff --git a/input/molecule b/input/molecule index c248905..92e0f2f 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 1 1 0 0 + 2 6 6 0 0 # Znuc x y z - H 0. 0. 0. - H 0. 0. 2.4 + Li 0. 0. 0. + F 0. 0. 1.5 diff --git a/input/weight b/input/weight index cf7e0d4..29d2d98 100644 --- a/input/weight +++ b/input/weight @@ -1,18 +1,64 @@ -1 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 -2 3 -S 3 - 13.0100000 0.0196850 - 1.9620000 0.1379770 - 0.4446000 0.4781480 -S 1 - 0.1220000 1.0000000 -P 1 - 0.7270000 1.0000000 +1 6 +S 9 1.00 + 1.469000D+03 7.660000D-04 + 2.205000D+02 5.892000D-03 + 5.026000D+01 2.967100D-02 + 1.424000D+01 1.091800D-01 + 4.581000D+00 2.827890D-01 + 1.580000D+00 4.531230D-01 + 5.640000D-01 2.747740D-01 + 7.345000D-02 9.751000D-03 + 2.805000D-02 -3.180000D-03 +S 9 1.00 + 1.469000D+03 -1.200000D-04 + 2.205000D+02 -9.230000D-04 + 5.026000D+01 -4.689000D-03 + 1.424000D+01 -1.768200D-02 + 4.581000D+00 -4.890200D-02 + 1.580000D+00 -9.600900D-02 + 5.640000D-01 -1.363800D-01 + 7.345000D-02 5.751020D-01 + 2.805000D-02 5.176610D-01 +S 1 1.00 + 2.805000D-02 1.000000D+00 +P 4 1.00 + 1.534000D+00 2.278400D-02 + 2.749000D-01 1.391070D-01 + 7.362000D-02 5.003750D-01 + 2.403000D-02 5.084740D-01 +P 1 1.00 + 2.403000D-02 1.000000D+00 +D 1 1.00 + 1.144000D-01 1.0000000 +2 6 +S 9 1.00 + 1.471000D+04 7.210000D-04 + 2.207000D+03 5.553000D-03 + 5.028000D+02 2.826700D-02 + 1.426000D+02 1.064440D-01 + 4.647000D+01 2.868140D-01 + 1.670000D+01 4.486410D-01 + 6.356000D+00 2.647610D-01 + 1.316000D+00 1.533300D-02 + 3.897000D-01 -2.332000D-03 +S 9 1.00 + 1.471000D+04 -1.650000D-04 + 2.207000D+03 -1.308000D-03 + 5.028000D+02 -6.495000D-03 + 1.426000D+02 -2.669100D-02 + 4.647000D+01 -7.369000D-02 + 1.670000D+01 -1.707760D-01 + 6.356000D+00 -1.123270D-01 + 1.316000D+00 5.628140D-01 + 3.897000D-01 5.687780D-01 +S 1 1.00 + 3.897000D-01 1.000000D+00 +P 4 1.00 + 2.267000D+01 4.487800D-02 + 4.977000D+00 2.357180D-01 + 1.347000D+00 5.085210D-01 + 3.471000D-01 4.581200D-01 +P 1 1.00 + 3.471000D-01 1.000000D+00 +D 1 1.00 + 1.640000D+00 1.0000000 diff --git a/scan_LiF.sh b/scan_LiF.sh new file mode 100755 index 0000000..976dc49 --- /dev/null +++ b/scan_LiF.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +MOL="LiF" +BASIS="VDZ" +R_START=1.5 +R_END=4.0 +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 0 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}_${R}.out + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` +done + diff --git a/scan_LiH.sh b/scan_LiH.sh new file mode 100755 index 0000000..c49a565 --- /dev/null +++ b/scan_LiH.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +MOL="LiH" +BASIS="VDZ" +R_START=1.5 +R_END=4.0 +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 0 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}_${R}.out + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` +done + diff --git a/scan_N2.sh b/scan_N2.sh new file mode 100755 index 0000000..fe1cc78 --- /dev/null +++ b/scan_N2.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +MOL="N2" +BASIS="VDZ" +R_START=1.5 +R_END=3.0 +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 " N 0. 0. 0." >> examples/molecule.$MOL + echo " N 0. 0. $R" >> examples/molecule.$MOL + ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` +done +