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script for scan

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This commit is contained in:
Pierre-Francois Loos 2019-09-22 22:22:52 +02:00
parent 8dbd12ecac
commit 6b052421a8
7 changed files with 58 additions and 123 deletions
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2
examples/molecule.H2
View File

@ -2,4 +2,4 @@
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. 1.4
H 0. 0. 0.6

2
examples/molecule.N2
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 4 0
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.2

76
input/basis
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@ -1,58 +1,18 @@
1 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
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

6
input/molecule
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 4 0
2 1 1 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.2
H 0. 0. 0.
H 0. 0. 0.6

2
input/options
View File

@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.00001 T 5 F F T F F F F 0.1
256 0.00001 T 5 F F T F F F F 0.001
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

76
input/weight
View File

@ -1,58 +1,18 @@
1 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
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

15
scan_H2.sh Executable file
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@ -0,0 +1,15 @@
#! /bin/bash
MOL="H2"
BASIS="VDZ"
for R in $(seq 0.5 0.1 0.6)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 1 1 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " H 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
done