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test: verify mulliken by comparing file
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5 files changed

+76
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lines changed

‎tests/integrate/213_NO_mulliken/mulliken.txt.ref‎

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CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
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2 (Total charge all spin 1)
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2 (Total charge of the system)
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Decomposed Mulliken populations
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0 H Up spin Down spin Sum Diff
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multiple
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s 0 0.49901137 0.49901137 0.99802274 0
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sum over m 0.49901137 0.49901137 0.99802274 0
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s 1 -0.0025930551 -0.0025930551 -0.0051861102 0
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sum over m -0.0025930551 -0.0025930551 -0.0051861102 0
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sum over m+mul 0.49641831 0.49641831 0.99283663 0
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px 0 0.0035816856 0.0035816856 0.0071633711 0
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py 0 -3.1505647e-33 -3.1505647e-33 -6.3011294e-33 0
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pz 0 8.3736011e-34 8.3736011e-34 1.6747202e-33 0
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sum over m 0.0035816856 0.0035816856 0.0071633711 0
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sum over m+mul 0.0035816856 0.0035816856 0.0071633711 0
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Total Charge on atom H 1
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1 H Up spin Down spin Sum Diff
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multiple
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s 0 0.49901137 0.49901137 0.99802274 0
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sum over m 0.49901137 0.49901137 0.99802274 0
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s 1 -0.0025930551 -0.0025930551 -0.0051861102 0
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sum over m -0.0025930551 -0.0025930551 -0.0051861102 0
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sum over m+mul 0.49641831 0.49641831 0.99283663 0
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px 0 0.0035816856 0.0035816856 0.0071633711 0
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py 0 8.0511962e-32 8.0511962e-32 1.6102392e-31 0
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pz 0 2.395866e-33 2.395866e-33 4.7917321e-33 0
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sum over m 0.0035816856 0.0035816856 0.0071633711 0
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sum over m+mul 0.0035816856 0.0035816856 0.0071633711 0
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Total Charge on atom H 1
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‎tests/integrate/213_NO_mulliken/result.ref‎

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Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
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etotref -31.71589792622974
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etotperatomref -15.8579489631
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mulliken.txt 21.054322
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Compare_mulliken_pass 0
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totaltimeref 0.43223

‎tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref‎

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Original file line numberDiff line numberDiff line change
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CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
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2 (Total charge all spin 1)
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2 (Total charge of the system)
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Decomposed Mulliken populations
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0 H Up spin Down spin Sum Diff
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multiple
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s 0 0.49903734 0.49903734 0.99807467 0
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sum over m 0.49903734 0.49903734 0.99807467 0
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s 1 -0.0026308278 -0.0026308278 -0.0052616555 0
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sum over m -0.0026308278 -0.0026308278 -0.0052616555 0
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sum over m+mul 0.49640651 0.49640651 0.99281302 0
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px 0 0.0035934921 0.0035934921 0.0071869843 0
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py 0 1.1527291e-31 1.1527291e-31 2.3054583e-31 0
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pz 0 -1.3532821e-49 -1.3532821e-49 -2.7065643e-49 0
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sum over m 0.0035934921 0.0035934921 0.0071869843 0
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sum over m+mul 0.0035934921 0.0035934921 0.0071869843 0
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Total Charge on atom H 1
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1 H Up spin Down spin Sum Diff
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multiple
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s 0 0.49903734 0.49903734 0.99807467 0
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sum over m 0.49903734 0.49903734 0.99807467 0
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s 1 -0.0026308278 -0.0026308278 -0.0052616555 0
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sum over m -0.0026308278 -0.0026308278 -0.0052616555 0
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sum over m+mul 0.49640651 0.49640651 0.99281302 0
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px 0 0.0035934921 0.0035934921 0.0071869843 0
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py 0 5.6838624e-32 5.6838624e-32 1.1367725e-31 0
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pz 0 1.1656386e-33 1.1656386e-33 2.3312772e-33 0
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sum over m 0.0035934921 0.0035934921 0.0071869843 0
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sum over m+mul 0.0035934921 0.0035934921 0.0071869843 0
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Total Charge on atom H 1
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‎tests/integrate/313_NO_GO_mulliken/result.ref‎

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etotref -31.72917767963873
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etotref -31.72917767963869
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etotperatomref -15.8645888398
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mulliken.txt 21.055438
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totaltimeref 0.46631
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Compare_mulliken_pass 0
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totaltimeref 1.8365

‎tests/integrate/tools/catch_properties.sh‎

Lines changed: 2 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -231,29 +231,8 @@ if ! test -z "$out_dm" && [ $out_dm -eq 1 ]; then
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fi
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if ! test -z "$out_mul" && [ $out_mul -eq 1 ]; then
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mulfile=`ls OUT.autotest/ | grep mulliken`
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if test -z "$mulfile"; then
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echo "Can't find Mulliken files"
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exit 1
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else
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for mul in $mulfile;
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do
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if ! test -f OUT.autotest/$mul; then
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echo "Irregular Mulliken file found"
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exit 1
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else
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sed -i "1,$ s/[a-d]//g" OUT.autotest/$mul
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sed -i "1,$ s/[f-z]//g" OUT.autotest/$mul
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sed -i "1,$ s/[A-D]//g" OUT.autotest/$mul
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sed -i "1,$ s/[F-Z]//g" OUT.autotest/$mul
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sed -i "1,$ s/+//g" OUT.autotest/$mul
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sed -i "1,$ s/)//g" OUT.autotest/$mul
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sed -i "1,$ s/(//g" OUT.autotest/$mul
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total_mul=`sum_file OUT.autotest/$mul`
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echo "$mul $total_mul" >>$1
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fi
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done
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fi
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python3 ../tools/CompareFile.py mulliken.txt.ref OUT.autotest/mulliken.txt 8
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echo "Compare_mulliken_pass $?" >>$1
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fi
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if [ $calculation == "ienvelope" ]; then

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