Merge pull request #49 from cjknight/dev

more max_memory
MatthewRHermes · Nov 14, 2023 · 0e21237 · 0e21237
2 parents 54a9b65 + b2b37e1
commit 0e21237
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/my_pyscf/mcscf/addons.py b/my_pyscf/mcscf/addons.py
@@ -149,7 +149,7 @@ def states_make_hdiag_csf (self, h1, h2, norb, nelec):
             for solver, my_args, _ in self._loop_solver (_solver_arg (h1)):
                 h1e = my_args[0]
                 with temporary_env (solver, orbsym=self.orbsym):
-                    hdiag.append (solver.make_hdiag_csf (h1e, h2, norb, self._get_nelec (solver, nelec)))
+                    hdiag.append (solver.make_hdiag_csf (h1e, h2, norb, self._get_nelec (solver, nelec), max_memory=self.max_memory))
             return hdiag
 
         # The below can conceivably be added to pyscf.mcscf.addons.StateAverageMixFCISolver in future

diff --git a/my_pyscf/mcscf/lasci.py b/my_pyscf/mcscf/lasci.py
@@ -491,7 +491,7 @@ def get_init_guess_ci (las, mo_coeff=None, h2eff_sub=None, ci0=None):
             if isinstance (ci0[ix][iy], np.ndarray) and ci0[ix][iy].size==ndet[0]*ndet[1]: continue
             if hasattr (mo_coeff, 'orbsym'):
                 solver.orbsym = mo_coeff.orbsym[ncore+i:ncore+j]
-            hdiag_csf = solver.make_hdiag_csf (h1e, eri, norb, nelec)
+            hdiag_csf = solver.make_hdiag_csf (h1e, eri, norb, nelec, max_memory=las.max_memory)
             ci0[ix][iy] = solver.get_init_guess (norb, nelec, solver.nroots, hdiag_csf)[0]
     return ci0
 

diff --git a/my_pyscf/mcscf/lasscf_rdm.py b/my_pyscf/mcscf/lasscf_rdm.py
@@ -365,7 +365,7 @@ def __init__(self, mol, kernel=None, get_init_guess=None):
         self._get_init_guess = get_init_guess
         self._kernel = kernel
 
-    def make_hdiag_csf (self, h1s, h2, norb, nelec):
+    def make_hdiag_csf (self, h1s, h2, norb, nelec, max_memory):
         ''' spoof! '''
         return (h1s, h2)