Update the treatment of _keys

sunqm · Sep 7, 2023 · ae7c637 · ae7c637
1 parent 74d7eff
commit ae7c637
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Showing 107 changed files with 498 additions and 326 deletions.
diff --git a/pyscf/adc/radc.py b/pyscf/adc/radc.py
@@ -111,6 +111,16 @@ class RADC(lib.StreamObject):
     blkmin = getattr(__config__, 'adc_radc_RADC_blkmin', 4)
     memorymin = getattr(__config__, 'adc_radc_RADC_memorymin', 2000)
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
+        'mol', 'mo_energy', 'incore_complete',
+        'scf_energy', 'e_tot', 't1', 'frozen', 'chkfile',
+        'max_space', 't2', 'mo_occ', 'max_cycle',
+        'imds', 'method', 'method_type', 'with_df', 'compute_properties',
+        'approx_trans_moments', 'evec_print_tol', 'spec_factor_print_tol',
+        'ncvs', 'E', 'U', 'P', 'X',
+    ))
+
     def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
         from pyscf import gto
 
@@ -162,13 +172,6 @@ def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
         self.P = None
         self.X = None
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
-                    'mol', 'mo_energy', 'max_memory', 'incore_complete',
-                    'scf_energy', 'e_tot', 't1', 'frozen', 'chkfile',
-                    'max_space', 't2', 'mo_occ', 'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     compute_amplitudes = radc_amplitudes.compute_amplitudes
     compute_energy = radc_amplitudes.compute_energy
     transform_integrals = radc_ao2mo.transform_integrals_incore

diff --git a/pyscf/adc/radc_ea.py b/pyscf/adc/radc_ea.py
@@ -966,6 +966,14 @@ class RADCEA(radc.RADC):
             Spectroscopic amplitudes for each EA transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
+        'mo_energy', 't1', 'max_space', 't2', 'max_cycle',
+        'nmo', 'transform_integrals', 'with_df', 'compute_properties',
+        'approx_trans_moments', 'E', 'U', 'P', 'X',
+        'evec_print_tol', 'spec_factor_print_tol',
+    ))
+
     def __init__(self, adc):
         self.mol = adc.mol
         self.verbose = adc.verbose
@@ -999,12 +1007,6 @@ def __init__(self, adc):
         self.evec_print_tol = adc.evec_print_tol
         self.spec_factor_print_tol = adc.spec_factor_print_tol
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
-                    'mo_energy', 'max_memory', 't1', 'max_space', 't2',
-                    'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = radc.kernel
     get_imds = get_imds
     matvec = matvec

diff --git a/pyscf/adc/radc_ip.py b/pyscf/adc/radc_ip.py
@@ -921,6 +921,15 @@ class RADCIP(radc.RADC):
             Spectroscopic amplitudes for each IP transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
+        'mo_energy_b', 't1', 'mo_energy_a',
+        'max_space', 't2', 'max_cycle',
+        'nmo', 'transform_integrals', 'with_df', 'compute_properties',
+        'approx_trans_moments', 'E', 'U', 'P', 'X',
+        'evec_print_tol', 'spec_factor_print_tol',
+    ))
+
     def __init__(self, adc):
         self.mol = adc.mol
         self.verbose = adc.verbose
@@ -954,11 +963,6 @@ def __init__(self, adc):
         self.evec_print_tol = adc.evec_print_tol
         self.spec_factor_print_tol = adc.spec_factor_print_tol
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
-                    'mo_energy_b', 'max_memory', 't1', 'mo_energy_a',
-                    'max_space', 't2', 'max_cycle'))
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = radc.kernel
     get_imds = get_imds
     get_diag = get_diag

diff --git a/pyscf/adc/radc_ip_cvs.py b/pyscf/adc/radc_ip_cvs.py
@@ -938,6 +938,15 @@ class RADCIPCVS(radc.RADC):
             Spectroscopic amplitudes for each IP transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
+        'mo_energy_b', 't1', 'mo_energy_a',
+        'max_space', 't2', 'max_cycle',
+        'nmo', 'transform_integrals', 'with_df', 'compute_properties',
+        'approx_trans_moments', 'E', 'U', 'P', 'X',
+        'evec_print_tol', 'spec_factor_print_tol', 'ncvs',
+    ))
+
     def __init__(self, adc):
         self.mol = adc.mol
         self.verbose = adc.verbose
@@ -972,11 +981,6 @@ def __init__(self, adc):
         self.spec_factor_print_tol = adc.spec_factor_print_tol
         self.ncvs = adc.ncvs
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method', 'mo_coeff',
-                    'mo_energy_b', 'max_memory', 't1', 'mo_energy_a',
-                    'max_space', 't2', 'max_cycle'))
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = radc.kernel
     get_imds = get_imds
     get_diag = get_diag

diff --git a/pyscf/adc/uadc.py b/pyscf/adc/uadc.py
@@ -113,6 +113,17 @@ class UADC(lib.StreamObject):
     '''
     incore_complete = getattr(__config__, 'adc_uadc_UADC_incore_complete', False)
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method',
+        'method_type', 'mo_coeff', 'mol', 'mo_energy_b',
+        'scf_energy', 'e_tot', 't1', 'frozen',
+        'mo_energy_a', 'chkfile', 'max_space', 't2', 'mo_occ', 'max_cycle',
+        'incore_complete', 'mo_energy_a', 'mo_energy_b', 'with_df',
+        'compute_mpn_energy', 'compute_spec', 'compute_properties',
+        'approx_trans_moments', 'evec_print_tol', 'spec_factor_print_tol',
+        'E', 'U', 'P', 'X', 'ncvs',
+    ))
+
     def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         from pyscf import gto
 
@@ -166,14 +177,6 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         self.X = (None,)
         self.ncvs = None
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method',
-                    'method_type', 'mo_coeff', 'mol', 'mo_energy_b',
-                    'max_memory', 'scf_energy', 'e_tot', 't1', 'frozen',
-                    'mo_energy_a', 'chkfile', 'max_space', 't2', 'mo_occ',
-                    'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     compute_amplitudes = uadc_amplitudes.compute_amplitudes
     compute_energy = uadc_amplitudes.compute_energy
     transform_integrals = uadc_ao2mo.transform_integrals_incore

diff --git a/pyscf/adc/uadc_ea.py b/pyscf/adc/uadc_ea.py
@@ -1960,6 +1960,16 @@ class UADCEA(uadc.UADC):
             Spectroscopic amplitudes for each EA transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method',
+        'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
+        't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle',
+        'nocc_a', 'nocc_b', 'nvir_a', 'nvir_b', 'mo_coeff', 'mo_energy_a',
+        'mo_energy_b', 'nmo_a', 'nmo_b', 'mol', 'transform_integrals',
+        'with_df', 'spec_factor_print_tol', 'evec_print_tol',
+        'compute_properties', 'approx_trans_moments', 'E', 'U', 'P', 'X',
+    ))
+
     def __init__(self, adc):
         self.verbose = adc.verbose
         self.stdout = adc.stdout
@@ -1999,12 +2009,6 @@ def __init__(self, adc):
         self.P = adc.P
         self.X = adc.X
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method',
-                    'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
-                    't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = uadc.kernel
     get_imds = get_imds
     matvec = matvec

diff --git a/pyscf/adc/uadc_ip.py b/pyscf/adc/uadc_ip.py
@@ -1838,6 +1838,16 @@ class UADCIP(uadc.UADC):
             Spectroscopic amplitudes for each IP transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method',
+        'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
+        't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle',
+        'nocc_a', 'nocc_b', 'nvir_a', 'nvir_b', 'mo_coeff', 'mo_energy_a',
+        'mo_energy_b', 'nmo_a', 'nmo_b', 'mol', 'transform_integrals',
+        'with_df', 'spec_factor_print_tol', 'evec_print_tol',
+        'compute_properties', 'approx_trans_moments', 'E', 'U', 'P', 'X',
+    ))
+
     def __init__(self, adc):
         self.verbose = adc.verbose
         self.stdout = adc.stdout
@@ -1877,12 +1887,6 @@ def __init__(self, adc):
         self.P = adc.P
         self.X = adc.X
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method',
-                    'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
-                    't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = uadc.kernel
     get_imds = get_imds
     get_diag = get_diag

diff --git a/pyscf/adc/uadc_ip_cvs.py b/pyscf/adc/uadc_ip_cvs.py
@@ -2035,6 +2035,16 @@ class UADCIPCVS(uadc.UADC):
             Spectroscopic amplitudes for each IP transition.
     '''
 
+    _keys = set((
+        'tol_residual','conv_tol', 'e_corr', 'method',
+        'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
+        't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle',
+        'nocc_a', 'nocc_b', 'nvir_a', 'nvir_b', 'mo_coeff', 'mo_energy_a',
+        'mo_energy_b', 'nmo_a', 'nmo_b', 'mol', 'transform_integrals',
+        'with_df', 'spec_factor_print_tol', 'evec_print_tol', 'ncvs',
+        'compute_properties', 'approx_trans_moments', 'E', 'U', 'P', 'X',
+    ))
+
     def __init__(self, adc):
         self.verbose = adc.verbose
         self.stdout = adc.stdout
@@ -2075,12 +2085,6 @@ def __init__(self, adc):
         self.P = adc.P
         self.X = adc.X
 
-        keys = set(('tol_residual','conv_tol', 'e_corr', 'method',
-                    'method_type', 'mo_coeff', 'mo_energy_b', 'max_memory',
-                    't1', 'mo_energy_a', 'max_space', 't2', 'max_cycle'))
-
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     kernel = uadc.kernel
     get_imds = get_imds
     get_diag = get_diag

diff --git a/pyscf/agf2/dfragf2.py b/pyscf/agf2/dfragf2.py
@@ -258,6 +258,8 @@ class DFRAGF2(ragf2.RAGF2):
             Auxiliaries of the Green's function
     '''
 
+    _keys = set(['_with_df', 'allow_lowmem_build'])
+
     def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
         ragf2.RAGF2.__init__(self, mf, frozen=frozen, mo_energy=mo_energy,
                              mo_coeff=mo_coeff, mo_occ=mo_occ)
@@ -270,8 +272,6 @@ def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
 
         self.allow_lowmem_build = True
 
-        self._keys.update(['_with_df', 'allow_lowmem_build'])
-
     build_se_part = build_se_part
     get_jk = get_jk
 

diff --git a/pyscf/agf2/dfuagf2.py b/pyscf/agf2/dfuagf2.py
@@ -209,6 +209,8 @@ class DFUAGF2(uagf2.UAGF2):
             Auxiliaries of the Green's function for each spin
     '''
 
+    _keys = set(['_with_df', 'allow_lowmem_build'])
+
     def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
         uagf2.UAGF2.__init__(self, mf, frozen=frozen, mo_energy=mo_energy,
                              mo_coeff=mo_coeff, mo_occ=mo_occ)
@@ -221,8 +223,6 @@ def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
 
         self.allow_lowmem_build = True
 
-        self._keys.update(['_with_df', 'allow_lowmem_build'])
-
     build_se_part = build_se_part
     get_jk = dfragf2.get_jk
 

diff --git a/pyscf/agf2/ragf2.py b/pyscf/agf2/ragf2.py
@@ -507,6 +507,16 @@ class RAGF2(lib.StreamObject):
     async_io = getattr(__config__, 'agf2_async_io', True)
     incore_complete = getattr(__config__, 'agf2_incore_complete', False)
 
+    _keys = set((
+        'async_io', 'mol', 'incore_complete',
+        'conv_tol', 'conv_tol_rdm1', 'conv_tol_nelec', 'max_cycle',
+        'max_cycle_outer', 'max_cycle_inner', 'weight_tol', 'fock_diis_space',
+        'fock_diis_min_space', 'diis', 'diis_space', 'diis_min_space',
+        'os_factor', 'ss_factor', 'damping',
+        'mo_energy', 'mo_coeff', 'mo_occ', 'se', 'gf', 'e_1b', 'e_2b', 'e_init',
+        'frozen', 'converged', 'chkfile',
+    ))
+
     def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
 
         if mo_energy is None: mo_energy = mpi_helper.bcast(mf.mo_energy)
@@ -549,7 +559,6 @@ def __init__(self, mf, frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
         self._nocc = None
         self.converged = False
         self.chkfile = mf.chkfile
-        self._keys = set(self.__dict__.keys())
 
     energy_1body = energy_1body
     energy_2body = energy_2body

diff --git a/pyscf/agf2/ragf2_slow.py b/pyscf/agf2/ragf2_slow.py
@@ -177,15 +177,15 @@ class RAGF2(ragf2.RAGF2):
             Auxiliaries of the Green's function
     '''
 
+    _keys = set(['nmom'])
+
     def __init__(self, mf, nmom=(None,0), frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
 
         ragf2.RAGF2.__init__(self, mf, frozen=frozen, mo_energy=mo_energy,
                              mo_coeff=mo_coeff, mo_occ=mo_occ)
 
         self.nmom = nmom
 
-        self._keys.update(['nmom'])
-
     build_se_part = build_se_part
 
     def build_se(self, eri=None, gf=None, os_factor=None, ss_factor=None, se_prev=None):

diff --git a/pyscf/agf2/uagf2_slow.py b/pyscf/agf2/uagf2_slow.py
@@ -205,15 +205,15 @@ class UAGF2(uagf2.UAGF2):
             Auxiliaries of the Green's function for each spin
     '''
 
+    _keys = set(['nmom'])
+
     def __init__(self, mf, nmom=(None,0), frozen=None, mo_energy=None, mo_coeff=None, mo_occ=None):
 
         uagf2.UAGF2.__init__(self, mf, frozen=frozen, mo_energy=mo_energy,
                              mo_coeff=mo_coeff, mo_occ=mo_occ)
 
         self.nmom = nmom
 
-        self._keys.update(['nmom'])
-
     build_se_part = build_se_part
 
     def build_se(self, eri=None, gf=None, os_factor=None, ss_factor=None, se_prev=None):

diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py
@@ -920,6 +920,16 @@ class CCSD(lib.StreamObject):
     incore_complete = getattr(__config__, 'cc_ccsd_CCSD_incore_complete', False)
     cc2 = getattr(__config__, 'cc_ccsd_CCSD_cc2', False)
 
+    _keys = set((
+        'max_cycle', 'conv_tol', 'iterative_damping',
+        'conv_tol_normt', 'diis', 'diis_space', 'diis_file',
+        'diis_start_cycle', 'diis_start_energy_diff', 'direct',
+        'async_io', 'incore_complete', 'cc2', 'callback',
+        'mol', 'verbose', 'stdout', 'frozen', 'level_shift',
+        'mo_coeff', 'mo_occ', 'converged', 'converged_lambda', 'emp2', 'e_hf',
+        'e_corr', 't1', 't2', 'l1', 'l2', 'chkfile', 'callback',
+    ))
+
     def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         if isinstance(mf, gto.Mole):
             raise RuntimeError('''
@@ -969,12 +979,6 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         self.chkfile = mf.chkfile
         self.callback = None
 
-        keys = set(('max_cycle', 'conv_tol', 'iterative_damping',
-                    'conv_tol_normt', 'diis', 'diis_space', 'diis_file',
-                    'diis_start_cycle', 'diis_start_energy_diff', 'direct',
-                    'async_io', 'incore_complete', 'cc2'))
-        self._keys = set(self.__dict__.keys()).union(keys)
-
     @property
     def ecc(self):
         return self.e_corr

diff --git a/pyscf/cc/dfccsd.py b/pyscf/cc/dfccsd.py
@@ -27,14 +27,15 @@
 MEMORYMIN = getattr(__config__, 'cc_ccsd_memorymin', 2000)
 
 class RCCSD(ccsd.CCSD):
+    _keys = set(['with_df'])
+
     def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         ccsd.CCSD.__init__(self, mf, frozen, mo_coeff, mo_occ)
         if getattr(mf, 'with_df', None):
             self.with_df = mf.with_df
         else:
             self.with_df = df.DF(mf.mol)
             self.with_df.auxbasis = df.make_auxbasis(mf.mol, mp2fit=True)
-        self._keys.update(['with_df'])
 
     def reset(self, mol=None):
         self.with_df.reset(mol)