diff --git a/.github/workflows/bootstrap_all.sh b/.github/workflows/bootstrap_all.sh index 61f7a69f..d10d06d1 100644 --- a/.github/workflows/bootstrap_all.sh +++ b/.github/workflows/bootstrap_all.sh @@ -1,33 +1,34 @@ #!/bin/bash -for method in MPn; do - for n in 2 3; do - for i in rhf uhf ghf; do - echo "Bootstrapping $method ($i) (order=$n)" - python -W ignore bootstrap_${method}.py $i $n &> output_${method}_${i}_${n}.dat & - done - done -done - -for method in CCD CCSD QCISD CC2 DCD DCSD; do - for i in rhf uhf ghf; do - echo "Bootstrapping $method ($i)" - python -W ignore bootstrap_${method}.py $i &> output_${method}_${i}.dat & - done - for i in rhf uhf; do - echo "Bootstrapping DF-$method ($i)" - python -W ignore bootstrap_DF${method}.py $i &> output_DF${method}_${i}.dat & - done -done - -for method in CCSDwtwp; do - for i in rhf ghf; do - echo "Bootstrapping $method ($i)" - python -W ignore bootstrap_${method}.py $i &> output_${method}_${i}.dat & - done -done +#for method in MPn; do +# for n in 2 3; do +# for i in rhf uhf ghf; do +# echo "Bootstrapping $method ($i) (order=$n)" +# python -W ignore bootstrap_${method}.py $i $n &> output_${method}_${i}_${n}.dat & +# done +# done +#done +# +#for method in CCD CCSD QCISD CC2 DCD DCSD; do +# for i in rhf uhf ghf; do +# echo "Bootstrapping $method ($i)" +# python -W ignore bootstrap_${method}.py $i &> output_${method}_${i}.dat & +# done +# for i in rhf uhf; do +# echo "Bootstrapping DF-$method ($i)" +# python -W ignore bootstrap_DF${method}.py $i &> output_DF${method}_${i}.dat & +# done +#done +# +#for method in CCSDwtwp; do +# for i in rhf ghf; do +# echo "Bootstrapping $method ($i)" +# python -W ignore bootstrap_${method}.py $i &> output_${method}_${i}.dat & +# done +#done -for method in CC3 CCSDT; do +#for method in CC3 CCSDT; do +for method in CCSDT; do for i in rhf uhf ghf; do echo "Bootstrapping $method ($i)" python -W ignore bootstrap_${method}.py $i &> output_${method}_${i}.dat & @@ -36,34 +37,35 @@ done wait -for method in MPn; do - for n in 2 3; do - for i in rhf uhf ghf; do - echo "Output for $method ($i) (order=$n)" - cat output_${method}_${i}_${n}.dat - done - done -done - -for method in CCD CCSD QCISD CC2 DCD DCSD; do - for i in rhf uhf ghf; do - echo "Output for $method ($i)" - cat output_${method}_${i}.dat - done - for i in rhf uhf; do - echo "Output for DF-$method ($i)" - cat output_DF${method}_${i}.dat - done -done - -for method in CCSDwtwp; do - for i in rhf ghf; do - echo "Output for $method ($i)" - cat output_${method}_${i}.dat - done -done +#for method in MPn; do +# for n in 2 3; do +# for i in rhf uhf ghf; do +# echo "Output for $method ($i) (order=$n)" +# cat output_${method}_${i}_${n}.dat +# done +# done +#done +# +#for method in CCD CCSD QCISD CC2 DCD DCSD; do +# for i in rhf uhf ghf; do +# echo "Output for $method ($i)" +# cat output_${method}_${i}.dat +# done +# for i in rhf uhf; do +# echo "Output for DF-$method ($i)" +# cat output_DF${method}_${i}.dat +# done +#done +# +#for method in CCSDwtwp; do +# for i in rhf ghf; do +# echo "Output for $method ($i)" +# cat output_${method}_${i}.dat +# done +#done -for method in CC3 CCSDT; do +#for method in CC3 CCSDT; do +for method in CCSDT; do for i in rhf uhf ghf; do echo "Output for $method ($i)" cat output_${method}_${i}.dat