Automatically initialize base.run in Gradients and Hessian methods

Author: sunqm

pyscf/geomopt/geometric_solver.py

@@ -217,7 +217,7 @@ def _make_hessian(g_scanner, hessian_option, tmpdir):
         h = method.Hessian().kernel()
     except (TypeError, NotImplementedError):
         logger.warn(g_scanner, 'Analytical hessian for %s is not available', method)
-        hessian_option = False
+        hessian_option = None
     else:
         h = h.transpose(0,2,1,3).reshape(3*natm, 3*natm)
         numpy.savetxt(hessian_file, h)

pyscf/grad/casci.py

@@ -288,7 +288,10 @@ def dump_flags(self, verbose=None):
     def kernel(self, mo_coeff=None, ci=None, atmlst=None,
                state=None, verbose=None):
         log = logger.new_logger(self, verbose)
-        if ci is None: ci = self.base.ci
+        if ci is None:
+            if self.base.ci is None:
+                self.base.ci.run()
+            ci = self.base.ci
         if self.state is None:  # state average MCSCF calculations
             assert (state is None)
         elif isinstance(ci, (list, tuple, RANGE_TYPE)):

pyscf/grad/casscf.py

@@ -194,6 +194,11 @@ class Gradients(casci_grad.Gradients):
 
     def kernel(self, mo_coeff=None, ci=None, atmlst=None, verbose=None):
         log = logger.new_logger(self, verbose)
+        if ci is None:
+            if self.base.ci is None:
+                self.base.ci.run()
+            ci = self.base.ci
+
         if atmlst is None:
             atmlst = self.atmlst
         else:

pyscf/grad/ccsd.py

@@ -422,7 +422,10 @@ def kernel(self, t1=None, t2=None, l1=None, l2=None, eris=None,
                atmlst=None, verbose=None):
         log = logger.new_logger(self, verbose)
         mycc = self.base
-        if t1 is None: t1 = mycc.t1
+        if t1 is None:
+            if mycc.t1 is None:
+                mycc.run()
+            t1 = mycc.t1
         if t2 is None: t2 = mycc.t2
         if l1 is None: l1 = mycc.l1
         if l2 is None: l2 = mycc.l2

pyscf/grad/cisd.py

@@ -158,8 +158,10 @@ def kernel(self, civec=None, eris=None, atmlst=None, state=None,
                verbose=None):
         log = logger.new_logger(self, verbose)
         myci = self.base
-        if civec is None: civec = myci.ci
-        if civec is None: civec = myci.kernel(eris=eris)
+        if civec is None:
+            if myci.ci is None:
+                myci.kernel(eris=eris)
+            civec = myci.ci
         if (isinstance(civec, (list, tuple)) or
             (isinstance(civec, numpy.ndarray) and civec.ndim > 1)):
             if state is None:

pyscf/grad/dhf.py

@@ -194,7 +194,10 @@ def extra_force(self, atom_id, envs):
 
     def kernel(self, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None):
         cput0 = (logger.process_clock(), logger.perf_counter())
-        if mo_energy is None: mo_energy = self.base.mo_energy
+        if mo_energy is None:
+            if self.base.mo_energy is None:
+                self.base.run()
+            mo_energy = self.base.mo_energy
         if mo_coeff is None: mo_coeff = self.base.mo_coeff
         if mo_occ is None: mo_occ = self.base.mo_occ
         if atmlst is None:

pyscf/grad/mp2.py

@@ -296,8 +296,11 @@ class Gradients(rhf_grad.GradientsBase):
 
     def kernel(self, t2=None, atmlst=None, verbose=None):
         log = logger.new_logger(self, verbose)
-        if t2 is None: t2 = self.base.t2
-        if t2 is None: t2 = self.base.kernel()[1]
+        if t2 is None:
+            if self.base.t2 is None:
+                t2 = self.base.kernel()[1]
+            else:
+                t2 = self.base.t2
         if atmlst is None:
             atmlst = self.atmlst
         else:

pyscf/grad/rhf.py

@@ -399,7 +399,10 @@ def extra_force(self, atom_id, envs):
 
     def kernel(self, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None):
         cput0 = (logger.process_clock(), logger.perf_counter())
-        if mo_energy is None: mo_energy = self.base.mo_energy
+        if mo_energy is None:
+            if self.base.mo_energy is None:
+                self.base.run()
+            mo_energy = self.base.mo_energy
         if mo_coeff is None: mo_coeff = self.base.mo_coeff
         if mo_occ is None: mo_occ = self.base.mo_occ
         if atmlst is None:

pyscf/grad/sacasscf.py

@@ -564,13 +564,16 @@ def make_fcasscf_sa (self, casscf_attr={}, fcisolver_attr={}):
 
     def kernel (self, state=None, atmlst=None, verbose=None, mo=None, ci=None, eris=None,
                 mf_grad=None, e_states=None, level_shift=None, **kwargs):
+        if eris is None:
+            eris = self.eris = self.base.ao2mo (mo)
+        if ci is None:
+            if self.base.ci is None:
+                self.base.run()
+            ci = self.base.ci
         if state is None: state = self.state
         if atmlst is None: atmlst = self.atmlst
         if verbose is None: verbose = self.verbose
         if mo is None: mo = self.base.mo_coeff
-        if ci is None: ci = self.base.ci
-        if eris is None:
-            eris = self.eris = self.base.ao2mo (mo)
         if mf_grad is None: mf_grad = self.base._scf.nuc_grad_method ()
         if state is None:
             return casscf_grad.Gradients (self.base).kernel (

pyscf/grad/tdrhf.py

@@ -290,6 +290,8 @@ def kernel(self, xy=None, state=None, singlet=None, atmlst=None):
                             'Gradients of ground state is computed.')
                 return self.base._scf.nuc_grad_method().kernel(atmlst=atmlst)
 
+            if self.base.xy is None:
+                self.base.run()
             xy = self.base.xy[state-1]
 
         if singlet is None: singlet = self.base.singlet

pyscf/hessian/rhf.py

@@ -554,7 +554,10 @@ def hess_nuc(self, mol=None, atmlst=None):
         return hess_nuc(mol, atmlst)
 
     def kernel(self, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None):
-        if mo_energy is None: mo_energy = self.base.mo_energy
+        if mo_energy is None:
+            if self.base.mo_energy is None:
+                self.base.run()
+            mo_energy = self.base.mo_energy
         if mo_coeff is None: mo_coeff = self.base.mo_coeff
         if mo_occ is None: mo_occ = self.base.mo_occ
         if atmlst is None: