From 595a740b8d07830d08461b21ae1dc6eb7be08c3a Mon Sep 17 00:00:00 2001
From: Arnab Bachhar <86238928+arnab82@users.noreply.github.com>
Date: Sat, 27 Jan 2024 13:27:11 -0500
Subject: [PATCH 1/2] Update lookup table for binomial coefficients in TDMs.jl

---
 src/FCI/TDMs.jl | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/FCI/TDMs.jl b/src/FCI/TDMs.jl
index 76f7821..85ed741 100644
--- a/src/FCI/TDMs.jl
+++ b/src/FCI/TDMs.jl
@@ -47,6 +47,9 @@ function compute_creation(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Ma
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E12
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end

From 0e9ecd634bbe666110017fb5896784f820e26d53 Mon Sep 17 00:00:00 2001
From: Arnab Bachhar <86238928+arnab82@users.noreply.github.com>
Date: Sat, 27 Jan 2024 13:44:23 -0500
Subject: [PATCH 2/2] Update lookup table for binomial coefficients in TDMs.jl

---
 src/FCI/TDMs.jl | 23 ++++++++++++++++++++++-
 1 file changed, 22 insertions(+), 1 deletion(-)

diff --git a/src/FCI/TDMs.jl b/src/FCI/TDMs.jl
index 85ed741..aee668d 100644
--- a/src/FCI/TDMs.jl
+++ b/src/FCI/TDMs.jl
@@ -47,7 +47,7 @@ function compute_creation(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Ma
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
-            if binomial(j,i)>1E12
+            if binomial(j,i)>1E15
                 break
             end
             _binomial[j+1,i+1] = binomial(j,i)
@@ -161,6 +161,9 @@ function compute_AA(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -267,6 +270,9 @@ function compute_Aa(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -372,6 +378,9 @@ function compute_Ab(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -486,6 +495,9 @@ function compute_AB(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -598,6 +610,9 @@ function compute_AAa(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -699,6 +714,9 @@ function compute_ABa(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end
@@ -811,6 +829,9 @@ function compute_ABb(no::Integer, bra_na, bra_nb, ket_na, ket_nb, bra_v::Matrix,
     _binomial = Array{Int,2}(undef,no+1,no+1)
     for i in 0:no
         for j in i:no
+            if binomial(j,i)>1E15
+                break
+            end
             _binomial[j+1,i+1] = binomial(j,i)
         end
     end