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17 lines
554 B
Bash
Executable File
17 lines
554 B
Bash
Executable File
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input=h2o
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basis=dz
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EZFIO=${input}_${basis}_bi_ortho
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file=${EZFIO}.tc_fci.out
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grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${file} | cut -d "=" -f 2 > data_${EZFIO}
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file=${EZFIO}.tc_fci_normal_order.out
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grep "Ndet,E,E+PT2,E+RPT2=" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal
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#EZFIO=${input}_${basis}_ortho
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#file=${EZFIO}.tc_fci.out
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#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO}
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#file=${EZFIO}.tc_fci_normal_order.out
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#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal
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#zip data_${input}_${basis}.zip data*
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