_ft2

ethanvo · Feb 23, 2024 · 66cfd97 · 66cfd97
1 parent ad668e0
commit 66cfd97
Showing 1 changed file with 4 additions and 6 deletions.
diff --git a/pyscf/pbc/mp/kmp2.py b/pyscf/pbc/mp/kmp2.py
@@ -96,8 +96,8 @@ def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2):
 
     if with_t2:
         if mem_usage > mem_avail:
-            ft2 = lib.H5TmpFile()
-            t2 = ft2.create_dataset('t2', (nkpts, nkpts, nkpts, nocc, nocc, nvir, nvir), dtype=complex)
+            mp._ft2 = lib.H5TmpFile()
+            t2 = mp._ft2.create_dataset('t2', (nkpts, nkpts, nkpts, nocc, nocc, nvir, nvir), dtype=complex)
 #            raise MemoryError('Insufficient memory! MP2 memory usage %d MB (currently available %d MB)'
 #                            % (mem_usage, mem_avail))
         else:
@@ -147,10 +147,7 @@ def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2):
 
     emp2 /= nkpts
 
-    if mem_usage > mem_avail:
-        return emp2, t2, ft2
-    else:
-        return emp2, t2
+    return emp2, t2
 
 
 def _init_mp_df_eris(mp):
@@ -722,6 +719,7 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         self.e_corr = None
         self.e_hf = None
         self.t2 = None
+        self._ft2 = None
         self._keys = set(self.__dict__.keys())
 
     get_nocc = get_nocc