minor changes

.merlin

@@ -1,12 +1,8 @@
-PKG str unix bigarray lacaml zarith mpi alcotest
+EXCLUDE_QUERY_DIR
+B _build/default/.run_hartree_fock.eobjs/byte
+B _build/default/Basis/.Basis.objs/byte
+B _build/default/Nuclei/.Nuclei.objs/byte
 S .
-S Test
-S Nuclei
-S Parallel
-S CI
-S Utils
 S Basis
-S SCF
-S MOBasis
-S CI
-B _build/**
+S Nuclei
+FLG -w @a-4-29-40-41-42-44-45-48-58-59-60-40 -strict-sequence -strict-formats -short-paths -keep-locs

Utils/Cholesky.ml

@@ -3,13 +3,16 @@ open Lacaml.D
 let full_ldl m_A =
 
   let n = Mat.dim1 m_A in
+
   assert (Mat.dim2 m_A = n);
 
   let v_D  = Vec.make0 n in
+
   let m_Lt = Mat.identity n in
 
   let v_D_inv  = Vec.make0 n in
 
+
   let compute_d j =
     let l_jk = 
       Mat.col m_Lt j
@@ -20,6 +23,7 @@ let full_ldl m_A =
     m_A.{j,j} -. dot ~n:(j-1) l_jk  l_jk__d_k
   in
 
+
   let compute_l i =
     let l_ik__d_k = 
       Mat.col m_Lt i
@@ -33,6 +37,7 @@ let full_ldl m_A =
       v_D_inv.{j} *. ( m_A.{j,i} -. dot ~n:(j-1) l_ik__d_k l_jk )
   in
 
+
   for i=1 to n do
     for j=1 to (i-1) do
       m_Lt.{j,i} <- compute_l i j;
@@ -85,12 +90,12 @@ let pivoted_ldl threshold m_A =
     let rec aux (pos,value) i = 
       if i > n then
         pos
-      else if m_D.{i} > value then
-        aux i m_D.{i}  (i+1)
+      else if v_D.{i} > value then
+        aux i v_D.{i}  (i+1)
       else
         aux pos value (i+1)
     in
-    let j = aux i m_D.{i} (i+1) in
+    let j = aux i v_D.{i} (i+1) in
     let p_i, p_j = pi.(i), pi.(j) in
     pi.(i) <- pj;
     pi.(j) <- pi;