Added big_hamiltonian_diagonalizer

big_hamiltonian_diagonalizer/RunAllHamgensExampleScript.cmd

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+time python hamgen.py ../../F-F_1.00_hgbs-5_as-010-010_JW.config |& tee OutputF-F_1.00_hgbs-5_as-010-010_JW.txt 
+time python hamgen.py ../../F-F_1.00_hgbs-5_as-010-012_JW.config |& tee OutputF-F_1.00_hgbs-5_as-010-012_JW.txt 
+time python hamgen.py ../../F-F_1.00_hgbs-5_as-012-012_JW.config |& tee OutputF-F_1.00_hgbs-5_as-012-012_JW.txt 
+time python hamgen.py ../../F-F_1.00_hgbs-5_as-012-014_JW.config |& tee OutputF-F_1.00_hgbs-5_as-012-014_JW.txt 
+time python hamgen.py ../../F-F_1.00_hgbs-5_as-014-014_JW.config |& tee OutputF-F_1.00_hgbs-5_as-014-014_JW.txt 
+time python hamgen.py ../../F-F_1.00_hgbs-5_as-014-016_JW.config |& tee OutputF-F_1.00_hgbs-5_as-014-016_JW.txt 

big_hamiltonian_diagonalizer/RunFCIAllDiagonalizationsExampleScript.cmd

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+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-010-010.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-20q_lowest3 --num-electrons 10 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-010-010-k3.txt 
+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-010-012.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-22q_lowest3 --num-electrons 10 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-010-012-k3.txt 
+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-012-012.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-24q_lowest3 --num-electrons 12 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-012-012-k3.txt 
+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-012-014.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-26q_lowest3 --num-electrons 12 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-012-014-k3.txt 
+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-014-014.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-28q_lowest3 --num-electrons 14 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-014-014-k3.txt 
+time python qhat_low_energies_fci.py F-F_1.00_hgbs-5_as-014-016.pickle -o FCI-F-F_1.00_hgbs-5_as-012-012-30q_lowest3 --num-electrons 14 --spin 0 -k 3 --threads 32 --tol 1e-9 |& tee OutFCITrace-F-F_1.00_hgbs-5_as-014-016-k3.txt 

big_hamiltonian_diagonalizer/proc3LowestEnergiesFromH.cmd

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+#!/usr/bin/env bash
+# Enable nullglob so the loop doesn't run with the literal pattern if no files match
+shopt -s nullglob
+
+if [ $# -eq 0 ]; then
+    echo "Usage: $0 <file_pattern>" >&2
+    exit 1
+fi
+
+# Print header
+echo -e "Filename\tQubits\tOrbitals\tMaxMemoryMB\tLowestEnergy0\tLowestEnergy1\tLowestEnergy2\tSolveTime"
+
+for file in "$@"; do
+    [ -f "$file" ] || continue
+
+    filename=$(basename "$file")
+
+    # Extract fields
+    qubits=$(grep "^Spin orbitals/qubits:" "$file" | awk '{print $NF}')
+    orbitals=$(grep "^Spatial orbitals:" "$file" | awk '{print $NF}')
+    memory=$(grep "^PySCF max_memory:" "$file" | awk '{print $(NF-1)}')
+
+    # Extract the three lowest energies
+    energy0=$(grep -A4 "^Lowest energies" "$file" | awk '$1=="0" {print $2}')
+    energy1=$(grep -A4 "^Lowest energies" "$file" | awk '$1=="1" {print $2}')
+    energy2=$(grep -A4 "^Lowest energies" "$file" | awk '$1=="2" {print $2}')
+
+    # Extract solve time (0.945 is field 3: "Solve" $1, "time:" $2, "0.945" $3)
+    solvetime=$(grep "^Solve time:" "$file" | awk '{print $3}')
+
+    # Output formatted row
+    echo -e "${filename}\t${qubits}\t${orbitals}\t${memory}\t${energy0}\t${energy1}\t${energy2}\t${solvetime}"
+done
+