From d2e1c754dcdea92ab86b40d37c57ef8ef5641f95 Mon Sep 17 00:00:00 2001
From: Oskar Weser <oskar.weser@gmail.com>
Date: Mon, 13 Jan 2025 13:36:21 -0500
Subject: [PATCH] do explicit copies

---
 src/quemb/kbe/pbe.py           | 35 +++++++++++++---------
 src/quemb/molbe/be_parallel.py | 54 +++++++++++++++++-----------------
 2 files changed, 48 insertions(+), 41 deletions(-)

diff --git a/src/quemb/kbe/pbe.py b/src/quemb/kbe/pbe.py
index 9211f50f..9304a6c1 100644
--- a/src/quemb/kbe/pbe.py
+++ b/src/quemb/kbe/pbe.py
@@ -545,12 +545,12 @@ def initialize(self, compute_hf: bool, restart: bool = False) -> None:
                     result = pool_.apply_async(
                         eritransform_parallel,
                         [
-                            self.mf.cell.a,
-                            self.mf.cell.atom,
-                            self.mf.cell.basis,
-                            self.kpts,
-                            self.Fobjs[frg].TA,
-                            self.cderi,
+                            self.mf.cell.a.copy(),
+                            self.mf.cell.atom.copy(),
+                            self.mf.cell.basis.copy(),
+                            self.kpts.copy(),
+                            self.Fobjs[frg].TA.copy(),
+                            self.cderi.copy(),
                         ],
                     )
                     results.append(result)
@@ -568,13 +568,13 @@ def initialize(self, compute_hf: bool, restart: bool = False) -> None:
                     result = pool_.apply_async(
                         parallel_fock_wrapper,
                         [
-                            self.Fobjs[frg].dname,
-                            self.Fobjs[frg].nao,
-                            self.hf_dm,
-                            self.S,
-                            self.Fobjs[frg].TA,
-                            self.hf_veff,
-                            self.eri_file,
+                            self.Fobjs[frg].dname.copy(),
+                            self.Fobjs[frg].nao.copy(),
+                            self.hf_dm.copy(),
+                            self.S.copy(),
+                            self.Fobjs[frg].TA.copy(),
+                            self.hf_veff.copy(),
+                            self.eri_file.copy(),
                         ],
                     )
                     results.append(result)
@@ -608,7 +608,14 @@ def initialize(self, compute_hf: bool, restart: bool = False) -> None:
                     h1 = self.Fobjs[frg].fock + self.Fobjs[frg].heff
                     result = pool_.apply_async(
                         parallel_scf_wrapper,
-                        [dname, nao, nocc, h1, self.Fobjs[frg].dm_init, self.eri_file],
+                        [
+                            dname.copy(),
+                            nao.copy(),
+                            nocc.copy(),
+                            h1.copy(),
+                            self.Fobjs[frg].dm_init.copy(),
+                            self.eri_file.copy(),
+                        ],
                     )
                     results.append(result)
                 mo_coeffs = [result.get() for result in results]
diff --git a/src/quemb/molbe/be_parallel.py b/src/quemb/molbe/be_parallel.py
index 76856324..71e14eec 100644
--- a/src/quemb/molbe/be_parallel.py
+++ b/src/quemb/molbe/be_parallel.py
@@ -465,25 +465,25 @@ def be_func_parallel(
                 [
                     fobj.fock + fobj.heff,
                     fobj.dm0.copy(),
-                    scratch_dir,
-                    fobj.dname,
-                    fobj.nao,
-                    fobj.nsocc,
-                    fobj.nfsites,
-                    fobj.efac,
-                    fobj.TA,
-                    fobj.h1,
-                    solver,
-                    fobj.eri_file,
-                    fobj.veff if not use_cumulant else None,
-                    fobj.veff0,
-                    ompnum,
-                    writeh1,
-                    eeval,
-                    return_vec,
-                    use_cumulant,
-                    relax_density,
-                    solver_args,
+                    scratch_dir.copy(),
+                    fobj.dname.copy(),
+                    fobj.nao.copy(),
+                    fobj.nsocc.copy(),
+                    fobj.nfsites.copy(),
+                    fobj.efac.copy(),
+                    fobj.TA.copy(),
+                    fobj.h1.copy(),
+                    solver.copy(),
+                    fobj.eri_file.copy(),
+                    fobj.veff.copy() if not use_cumulant else None,
+                    fobj.veff0.copy(),
+                    ompnum.copy(),
+                    writeh1.copy(),
+                    eeval.copy(),
+                    return_vec.copy(),
+                    use_cumulant.copy(),
+                    relax_density.copy(),
+                    solver_args.copy(),
                 ],
             )
 
@@ -588,14 +588,14 @@ def be_func_parallel_u(
             result = pool_.apply_async(
                 run_solver_u,
                 [
-                    fobj_a,
-                    fobj_b,
-                    solver,
-                    enuc,
-                    hf_veff,
-                    relax_density,
-                    frozen,
-                    use_cumulant,
+                    fobj_a.copy(),
+                    fobj_b.copy(),
+                    solver.copy(),
+                    enuc.copy(),
+                    hf_veff.copy(),
+                    relax_density.copy(),
+                    frozen.copy(),
+                    use_cumulant.copy(),
                     True,
                 ],
             )