Try CCSDT only

BoothGroup · Oct 21, 2024 · 2235033 · 2235033
1 parent 7dfc1ca
commit 2235033
Showing 1 changed file with 56 additions and 54 deletions.
diff --git 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