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scan diatomics

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This commit is contained in:
Pierre-Francois Loos 2019-09-23 18:36:55 +02:00
parent f17760ce6f
commit bc834c0466
11 changed files with 248 additions and 91 deletions
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6
examples/molecule.LiF
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@ -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

6
examples/molecule.LiH
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@ -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

6
examples/molecule.N2
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@ -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

90
extract.sh
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@ -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 ***'

82
input/basis
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@ -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

4
input/methods
View File

@ -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

6
input/molecule
View File

@ -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

82
input/weight
View File

@ -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

19
scan_LiF.sh Executable file
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@ -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

19
scan_LiH.sh Executable file
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@ -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

19
scan_N2.sh Executable file
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@ -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