Merge branch 'MatthewRHermes:master' into valay_gpu

cjknight · Feb 7, 2025 · 321ad2b · 321ad2b
2 parents c56d34e + 27ed3b0
commit 321ad2b
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Showing 5 changed files with 9 additions and 4 deletions.
diff --git a/my_pyscf/lassi/citools.py b/my_pyscf/lassi/citools.py
@@ -128,6 +128,7 @@ def get_orth_basis (ci_fr, norb_f, nelec_frs, _get_ovlp=None):
     unique, uniq_idx, inverse, cnts = np.unique (nelec_frs, axis=1, return_index=True,
                                                  return_inverse=True, return_counts=True)
     if not np.count_nonzero (cnts>1): 
+        _get_ovlp = None
         def raw2orth (rawarr):
             return rawarr
         def orth2raw (ortharr):
@@ -153,7 +154,9 @@ def orth2raw (ortharr):
         xmat = canonical_orth_(ovlp, thr=LINDEP_THRESH)
         north += xmat.shape[1]
         manifolds_xmat.append (xmat)
-
+
+    _get_ovlp = None
+
     nraw = offs1[-1]
     def raw2orth (rawarr):
         col_shape = rawarr.shape[1:]

diff --git a/my_pyscf/lassi/lassi.py b/my_pyscf/lassi/lassi.py
@@ -425,6 +425,7 @@ def _eig_block (las, e0, h1, h2, ci_blk, nelec_blk, rootsym, soc, orbsym, wfnsym
     # Error catch: linear dependencies in basis
     raw2orth, orth2raw = citools.get_orth_basis (ci_blk, las.ncas_sub, nelec_blk,
                                                  _get_ovlp=get_ovlp)
+    get_ovlp = None
     xhx = raw2orth (ham_blk.T).T
     lib.logger.info (las, '%d/%d linearly independent model states',
                      xhx.shape[1], xhx.shape[0])

diff --git a/my_pyscf/mcpdft/laspdft.py b/my_pyscf/mcpdft/laspdft.py
@@ -53,7 +53,7 @@ def get_h2eff(self, mo_coeff=None):
         if getattr(self._scf, '_eri', None) is not None:
             eri = ao2mo.full(self._scf._eri, mo_coeff,
                              max_memory=self.max_memory)
-        elif self.with_df:
+        elif getattr (self, 'with_df', False):
             eri = self.with_df.ao2mo(mo_coeff)
 
         else:

diff --git a/pyscf-forge_version.txt b/pyscf-forge_version.txt
@@ -1 +1,2 @@
-git+https://github.com/pyscf/pyscf-forge.git@bc57364652373484eb5ef407a2d53b3c4b6584e2
+git+https://github.com/pyscf/pyscf-forge.git@c6b7f4e6e7b6a045599abcd8ff62c074be3734c6
+
diff --git a/pyscf_version.txt b/pyscf_version.txt
@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf.git@ccedc56f9b48a024b5727efbdd7f261c4e6194fc
+git+https://github.com/pyscf/pyscf.git@fb281dda04a72d77a9d154b0fb8fc06793978bcd
Original file line number	Diff line number	Diff line change
		@@ -1 +1,2 @@
		git+https://github.com/pyscf/pyscf-forge.git@bc57364652373484eb5ef407a2d53b3c4b6584e2
		git+https://github.com/pyscf/pyscf-forge.git@c6b7f4e6e7b6a045599abcd8ff62c074be3734c6
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		git+https://github.com/pyscf/pyscf.git@ccedc56f9b48a024b5727efbdd7f261c4e6194fc
		git+https://github.com/pyscf/pyscf.git@fb281dda04a72d77a9d154b0fb8fc06793978bcd