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added Hn.py
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
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Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
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@ -5,7 +5,7 @@ arg = sys.argv
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#f = open('data_dft','r')
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n = int(sys.argv[1])
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r = float(sys.argv[2])
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f = open('H'+str(n)+'_'+str(r),'w')
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f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
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string=str(n)+"\n"
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f.write(string)
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string="\n"
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scripts/get_fci_tc_conv.sh
Executable file
2
scripts/get_fci_tc_conv.sh
Executable file
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file=$1
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grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
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