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added Hn.py

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eginer 2023-03-28 12:43:15 +02:00
parent 436b881580
commit a38255cec9
3 changed files with 4 additions and 2 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

2
scripts/Hn.py
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@ -5,7 +5,7 @@ arg = sys.argv
#f = open('data_dft','r')
n = int(sys.argv[1])
r = float(sys.argv[2])
f = open('H'+str(n)+'_'+str(r),'w')
f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
string=str(n)+"\n"
f.write(string)
string="\n"

2
scripts/get_fci_tc_conv.sh Executable file
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@ -0,0 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc