vayesta.solver¶
Subpackages¶
- vayesta.solver.eb_fci
- Submodules
- vayesta.solver.eb_fci.ebfci_slow
contract_all()
make_shape()
contract_1e()
contract_2e()
contract_ep()
contract_pp()
apply_bos_annihilation()
apply_bos_creation()
contract_pp_for_future()
slices_for()
slices_for_cre()
slices_for_des()
slices_for_occ_reduction()
make_hdiag()
kernel()
kernel_multiroot()
make_rdm1()
make_rdm12()
make_rdm12s()
make_eb_rdm()
calc_dd_resp_mom()
run()
run_hub_test()
run_ep_hubbard()
- vayesta.solver.eb_fci.uebfci_slow
contract_all()
make_shape()
contract_1e()
contract_2e()
contract_ep()
contract_pp()
apply_bos_annihilation()
apply_bos_creation()
contract_pp_for_future()
slices_for()
slices_for_cre()
slices_for_des()
slices_for_occ_reduction()
make_hdiag()
kernel()
kernel_multiroot()
make_rdm1()
make_rdm12()
make_rdm12s()
make_eb_rdm()
calc_dd_resp_mom()
run()
run_hub_test()
run_ep_hubbard()
- Module contents
Submodules¶
vayesta.solver.ccsd¶
- class vayesta.solver.ccsd.CCSD_Solver(*args, **kwargs)[source]¶
Bases:
ClusterSolver
- class Options(max_cycle: int = 100, conv_tol: float = None, conv_tol_normt: float = None, init_guess: str = 'MP2', sc_mode: int = None, dm_with_frozen: bool = False, tcc: bool = False, tcc_fci_opts: dict = <factory>, c_cas_occ: <built-in function array> = None, c_cas_vir: <built-in function array> = None, tailoring: bool = False, solve_lambda: bool = True)[source]¶
Bases:
Options
- max_cycle: int = 100¶
- conv_tol: float = None¶
- conv_tol_normt: float = None¶
- init_guess: str = 'MP2'¶
- sc_mode: int = None¶
- dm_with_frozen: bool = False¶
- tcc: bool = False¶
- tcc_fci_opts: dict¶
- c_cas_occ: array = None¶
- c_cas_vir: array = None¶
- tailoring: bool = False¶
- solve_lambda: bool = True¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- kernel(t1=None, t2=None, eris=None, l1=None, l2=None, seris_ov=None, coupled_fragments=None, t_diagnostic=True)[source]¶
- Parameters:
t1 (array, optional) – Initial guess for T1 amplitudes. Default: None.
t2 (array, optional) – Initial guess for T2 amplitudes. Default: None.
l1 (array, optional) – Initial guess for L1 amplitudes. Default: None.
l2 (array, optional) – Initial guess for L2 amplitudes. Default: None.
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property spinsym¶
- class vayesta.solver.ccsd.UCCSD_Solver(*args, **kwargs)[source]¶
Bases:
CCSD_Solver
- class Options(max_cycle: int = 100, conv_tol: float = None, conv_tol_normt: float = None, init_guess: str = 'MP2', sc_mode: int = None, dm_with_frozen: bool = False, tcc: bool = False, tcc_fci_opts: dict = <factory>, c_cas_occ: <built-in function array> = None, c_cas_vir: <built-in function array> = None, tailoring: bool = False, solve_lambda: bool = True)¶
Bases:
Options
- asdict(deepcopy=False)¶
- c_cas_occ: array = None¶
- c_cas_vir: array = None¶
- classmethod change_dict_defaults(field, **kwargs)¶
- conv_tol: float = None¶
- conv_tol_normt: float = None¶
- static dict_with_defaults(**kwargs)¶
- dm_with_frozen: bool = False¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'MP2'¶
- items()¶
- keys()¶
- max_cycle: int = 100¶
- replace(**kwargs)¶
- sc_mode: int = None¶
- solve_lambda: bool = True¶
- tailoring: bool = False¶
- tcc: bool = False¶
- update(**kwargs)¶
- values()¶
- tcc_fci_opts: dict¶
- add_potential(eris, v_ext)¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- couple_iterations(fragments)¶
- get_eris()¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_init_guess(eris=None)¶
- property is_rhf¶
- property is_uhf¶
- kernel(t1=None, t2=None, eris=None, l1=None, l2=None, seris_ov=None, coupled_fragments=None, t_diagnostic=True)¶
- Parameters:
t1 (array, optional) – Initial guess for T1 amplitudes. Default: None.
t2 (array, optional) – Initial guess for T2 amplitudes. Default: None.
l1 (array, optional) – Initial guess for L1 amplitudes. Default: None.
l2 (array, optional) – Initial guess for L2 amplitudes. Default: None.
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- set_callback(callback)¶
- property spinsym¶
vayesta.solver.cisd¶
- class vayesta.solver.cisd.CISD_Solver(*args, **kwargs)[source]¶
Bases:
CCSD_Solver
- kernel(eris=None)[source]¶
- Parameters:
t1 (array, optional) – Initial guess for T1 amplitudes. Default: None.
t2 (array, optional) – Initial guess for T2 amplitudes. Default: None.
l1 (array, optional) – Initial guess for L1 amplitudes. Default: None.
l2 (array, optional) – Initial guess for L2 amplitudes. Default: None.
- class Options(max_cycle: int = 100, conv_tol: float = None, conv_tol_normt: float = None, init_guess: str = 'MP2', sc_mode: int = None, dm_with_frozen: bool = False, tcc: bool = False, tcc_fci_opts: dict = <factory>, c_cas_occ: <built-in function array> = None, c_cas_vir: <built-in function array> = None, tailoring: bool = False, solve_lambda: bool = True)¶
Bases:
Options
- asdict(deepcopy=False)¶
- c_cas_occ: array = None¶
- c_cas_vir: array = None¶
- classmethod change_dict_defaults(field, **kwargs)¶
- conv_tol: float = None¶
- conv_tol_normt: float = None¶
- static dict_with_defaults(**kwargs)¶
- dm_with_frozen: bool = False¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'MP2'¶
- items()¶
- keys()¶
- max_cycle: int = 100¶
- replace(**kwargs)¶
- sc_mode: int = None¶
- solve_lambda: bool = True¶
- tailoring: bool = False¶
- tcc: bool = False¶
- update(**kwargs)¶
- values()¶
- tcc_fci_opts: dict¶
- add_potential(eris, v_ext)¶
- add_screening(*args, **kwargs)¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- couple_iterations(fragments)¶
- get_cisd_solver()¶
- get_eris()¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- set_callback(callback)¶
- property spinsym¶
- t_diagnostic()¶
- class vayesta.solver.cisd.UCISD_Solver(*args, **kwargs)[source]¶
Bases:
CISD_Solver
- class Options(max_cycle: int = 100, conv_tol: float = None, conv_tol_normt: float = None, init_guess: str = 'MP2', sc_mode: int = None, dm_with_frozen: bool = False, tcc: bool = False, tcc_fci_opts: dict = <factory>, c_cas_occ: <built-in function array> = None, c_cas_vir: <built-in function array> = None, tailoring: bool = False, solve_lambda: bool = True)¶
Bases:
Options
- asdict(deepcopy=False)¶
- c_cas_occ: array = None¶
- c_cas_vir: array = None¶
- classmethod change_dict_defaults(field, **kwargs)¶
- conv_tol: float = None¶
- conv_tol_normt: float = None¶
- static dict_with_defaults(**kwargs)¶
- dm_with_frozen: bool = False¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'MP2'¶
- items()¶
- keys()¶
- max_cycle: int = 100¶
- replace(**kwargs)¶
- sc_mode: int = None¶
- solve_lambda: bool = True¶
- tailoring: bool = False¶
- tcc: bool = False¶
- update(**kwargs)¶
- values()¶
- tcc_fci_opts: dict¶
- add_potential(eris, v_ext)¶
- add_screening(*args, **kwargs)¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- couple_iterations(fragments)¶
- get_cisd_solver()¶
- get_eris()¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_init_guess()¶
- get_l1(**kwargs)¶
- get_l2(**kwargs)¶
- get_t1()¶
- property is_rhf¶
- property is_uhf¶
- kernel(eris=None)¶
- Parameters:
t1 (array, optional) – Initial guess for T1 amplitudes. Default: None.
t2 (array, optional) – Initial guess for T2 amplitudes. Default: None.
l1 (array, optional) – Initial guess for L1 amplitudes. Default: None.
l2 (array, optional) – Initial guess for L2 amplitudes. Default: None.
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- set_callback(callback)¶
- property spinsym¶
- t_diagnostic()¶
vayesta.solver.coupling¶
- vayesta.solver.coupling.transform_amplitude(t, u_occ, u_vir, u_occ2=None, u_vir2=None, spinsym='restricted', inverse=False)[source]¶
u: (old basis|new basis)
- vayesta.solver.coupling.tailor_with_fragments(solver, fragments, project=False, tailor_t1=True, tailor_t2=True, ovlp_tol=1e-06)[source]¶
Tailor current CCSD calculation with amplitudes of other fragments.
This assumes orthogonal fragment spaces.
- Parameters:
mode (int, optional) –
Level of external correction of T2 amplitudes: 1: Both occupied indices are projected to each other fragment X. 2: Both occupied indices are projected to each other fragment X
and combinations of other fragments X,Y.
3: Only the first occupied indices is projected to each other fragment X.
coupled_fragments (list, optional) – List of fragments, which are used for the external correction. Each fragment x must have the following attributes defined: c_active_occ : Active occupied MO orbitals of fragment x c_active_vir : Active virtual MO orbitals of fragment x results.t1 : T1 amplitudes of fragment x results.t2 : T2 amplitudes of fragment x
- Returns:
tailor_func – Tailoring function for CCSD.
- Return type:
function(cc, t1, t2) -> t1, t2
vayesta.solver.dump¶
- class vayesta.solver.dump.DumpSolver(mf, fragment, cluster, log=None, **kwargs)[source]¶
Bases:
ClusterSolver
- class Options(filename: str = None)[source]¶
Bases:
Options
- filename: str = None¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- property spinsym¶
vayesta.solver.ebccsd¶
- class vayesta.solver.ebccsd.EBCCSD_Solver(*args, **kwargs)[source]¶
Bases:
EBClusterSolver
- class Options(polaritonic_shift: bool = True, rank: tuple = (2, 1, 1))[source]¶
Bases:
Options
- rank: tuple = (2, 1, 1)¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- polaritonic_shift: bool = True¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property ncas¶
- property nelec¶
- property nbos¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eb_dm_polaritonic_shift()¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_polaritonic_shift(freqs, couplings)¶
- property is_rhf¶
- property is_uhf¶
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property polaritonic_shift¶
- reset()¶
- property spinsym¶
- class vayesta.solver.ebccsd.UEBCCSD_Solver(*args, **kwargs)[source]¶
Bases:
EBCCSD_Solver
- class Options(polaritonic_shift: bool = True, rank: tuple = (2, 1, 1))¶
Bases:
Options
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- polaritonic_shift: bool = True¶
- rank: tuple = (2, 1, 1)¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eb_dm_polaritonic_shift()¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_polaritonic_shift(freqs, couplings)¶
- property is_rhf¶
- property is_uhf¶
- kernel(eris=None)¶
Run FCI kernel.
- make_dd_moms(max_mom, coeffs=None)¶
- make_rdm12()¶
- make_rdm_eb()¶
P[p,q,b] corresponds to <0|b^+ p^+ q|0>.
- property mol¶
- property nbos¶
- property ncas¶
- property nelec¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property polaritonic_shift¶
- reset()¶
- property spinsym¶
vayesta.solver.ebfci¶
- class vayesta.solver.ebfci.EBFCI_Solver(*args, **kwargs)[source]¶
Bases:
FCI_Solver
,EBClusterSolver
- class Options(threads: int = 1, max_cycle: int = 300, lindep: float = None, conv_tol: float = None, solver_spin: bool = True, fix_spin: bool = True, fix_spin_value: float = None, fix_spin_penalty: float = 1.0, davidson_only: bool = True, init_guess: str = 'default', init_guess_noise: float = 1e-05, polaritonic_shift: bool = True, max_boson_occ: int = 2)[source]¶
-
- conv_tol: float = None¶
- max_boson_occ: int = 2¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- davidson_only: bool = True¶
- static dict_with_defaults(**kwargs)¶
- fix_spin: bool = True¶
- fix_spin_penalty: float = 1.0¶
- fix_spin_value: float = None¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'default'¶
- init_guess_noise: float = 1e-05¶
- items()¶
- keys()¶
- lindep: float = None¶
- max_cycle: int = 300¶
- polaritonic_shift: bool = True¶
- replace(**kwargs)¶
- solver_spin: bool = True¶
- threads: int = 1¶
- update(**kwargs)¶
- values()¶
- property nbos¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- cisd_solver¶
alias of
CISD_Solver
- get_c1(intermed_norm=False)¶
- get_c2(intermed_norm=False)¶
- get_cisd_amps(civec, intermed_norm=False)¶
- get_cisd_init_guess()¶
- get_eb_dm_polaritonic_shift()¶
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_init_guess()¶
- get_l1(**kwargs)¶
- get_l2(**kwargs)¶
- get_polaritonic_shift(freqs, couplings)¶
- get_t1()¶
- get_t2()¶
- property is_rhf¶
- property is_uhf¶
- property mol¶
- property ncas¶
- property nelec¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property polaritonic_shift¶
- reset()¶
- property spinsym¶
- class vayesta.solver.ebfci.UEBFCI_Solver(*args, **kwargs)[source]¶
Bases:
EBFCI_Solver
,UFCI_Solver
- class Options(threads: int = 1, max_cycle: int = 300, lindep: float = None, conv_tol: float = None, solver_spin: bool = True, fix_spin: bool = True, fix_spin_value: float = None, fix_spin_penalty: float = 1.0, davidson_only: bool = True, init_guess: str = 'default', init_guess_noise: float = 1e-05, polaritonic_shift: bool = True, max_boson_occ: int = 2)¶
-
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- conv_tol: float = None¶
- davidson_only: bool = True¶
- static dict_with_defaults(**kwargs)¶
- fix_spin: bool = True¶
- fix_spin_penalty: float = 1.0¶
- fix_spin_value: float = None¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'default'¶
- init_guess_noise: float = 1e-05¶
- items()¶
- keys()¶
- lindep: float = None¶
- max_boson_occ: int = 2¶
- max_cycle: int = 300¶
- polaritonic_shift: bool = True¶
- replace(**kwargs)¶
- solver_spin: bool = True¶
- threads: int = 1¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- cisd_solver¶
alias of
UCISD_Solver
- get_c1(intermed_norm=False)¶
- get_c2(intermed_norm=False)¶
- get_cisd_amps(civec, intermed_norm=False)¶
- get_cisd_init_guess()¶
Remove once PySCF PR #1450 is accepted.
- get_eb_dm_polaritonic_shift()¶
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_init_guess()¶
- get_l1(**kwargs)¶
- get_l2(**kwargs)¶
- get_polaritonic_shift(freqs, couplings)¶
- get_solver_class()¶
- get_t1()¶
- get_t2()¶
- property is_rhf¶
- property is_uhf¶
- property mol¶
- property nbos¶
- property ncas¶
- property nelec¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property polaritonic_shift¶
- reset()¶
- property spinsym¶
vayesta.solver.fci¶
- class vayesta.solver.fci.FCI_Solver(*args, **kwargs)[source]¶
Bases:
ClusterSolver
- class Options(threads: int = 1, max_cycle: int = 300, lindep: float = None, conv_tol: float = 1e-12, solver_spin: bool = True, fix_spin: bool = True, fix_spin_value: float = None, fix_spin_penalty: float = 1.0, davidson_only: bool = True, init_guess: str = 'default', init_guess_noise: float = 1e-05)[source]¶
Bases:
Options
- threads: int = 1¶
- max_cycle: int = 300¶
- lindep: float = None¶
- conv_tol: float = 1e-12¶
- solver_spin: bool = True¶
- fix_spin: bool = True¶
- fix_spin_value: float = None¶
- fix_spin_penalty: float = 1.0¶
- davidson_only: bool = True¶
- init_guess: str = 'default'¶
- init_guess_noise: float = 1e-05¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- cisd_solver¶
alias of
CISD_Solver
- property ncas¶
- property nelec¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property spinsym¶
- class vayesta.solver.fci.UFCI_Solver(*args, **kwargs)[source]¶
Bases:
FCI_Solver
FCI with UHF orbitals.
- class Options(threads: int = 1, max_cycle: int = 300, lindep: float = None, conv_tol: float = 1e-12, solver_spin: bool = True, fix_spin: bool = False, fix_spin_value: float = None, fix_spin_penalty: float = 1.0, davidson_only: bool = True, init_guess: str = 'default', init_guess_noise: float = 1e-05)[source]¶
Bases:
Options
- fix_spin: bool = False¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- conv_tol: float = 1e-12¶
- davidson_only: bool = True¶
- static dict_with_defaults(**kwargs)¶
- fix_spin_penalty: float = 1.0¶
- fix_spin_value: float = None¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- init_guess: str = 'default'¶
- init_guess_noise: float = 1e-05¶
- items()¶
- keys()¶
- lindep: float = None¶
- max_cycle: int = 300¶
- replace(**kwargs)¶
- solver_spin: bool = True¶
- threads: int = 1¶
- update(**kwargs)¶
- values()¶
- cisd_solver¶
alias of
UCISD_Solver
- property ncas¶
- property nelec¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_init_guess()¶
- get_l1(**kwargs)¶
- get_l2(**kwargs)¶
- get_t1()¶
- property is_rhf¶
- property is_uhf¶
- kernel(ci0=None, eris=None, seris_ov=None)¶
Run FCI kernel.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- property spinsym¶
vayesta.solver.mp2¶
- class vayesta.solver.mp2.MP2_Solver(*args, **kwargs)[source]¶
Bases:
ClusterSolver
- class Options¶
Bases:
OptionsBase
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- property spinsym¶
- class vayesta.solver.mp2.UMP2_Solver(*args, **kwargs)[source]¶
Bases:
MP2_Solver
- make_t2(mo_energy, eris=None, cderi=None, cderi_neg=None, blksize=None, workmem=1000000000)[source]¶
Make T2 amplitudes
- class Options¶
Bases:
OptionsBase
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_c1(intermed_norm=True)¶
- get_c2(intermed_norm=True)¶
C2 in intermediate normalization.
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- get_t1()¶
- get_t2()¶
- property is_rhf¶
- property is_uhf¶
- kernel(eris=None)¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- property spinsym¶
vayesta.solver.solver¶
- class vayesta.solver.solver.ClusterSolver(mf, fragment, cluster, log=None, **kwargs)[source]¶
Bases:
object
Base class for cluster solver
- class Options[source]¶
Bases:
OptionsBase
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- property is_rhf¶
- property is_uhf¶
- property spinsym¶
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)[source]¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- class vayesta.solver.solver.EBClusterSolver(mf, fragment, cluster, log=None, **kwargs)[source]¶
Bases:
ClusterSolver
- class Options(polaritonic_shift: bool = True)[source]¶
Bases:
Options
- polaritonic_shift: bool = True¶
- asdict(deepcopy=False)¶
- classmethod change_dict_defaults(field, **kwargs)¶
- static dict_with_defaults(**kwargs)¶
- get(attr, default=None)¶
Dictionary-like access to attributes. Allows the definition of a default value, of the attribute is not present.
- classmethod get_default(field)¶
- classmethod get_default_factory(field)¶
- items()¶
- keys()¶
- replace(**kwargs)¶
- update(**kwargs)¶
- values()¶
- property polaritonic_shift¶
- property base¶
Remove fragment/embedding dependence…?
- Type:
TODO
- get_eris(*args, **kwargs)¶
- get_fock()¶
- get_hcore()¶
- get_heff(eris, fock=None, with_vext=True)¶
- property is_rhf¶
- property is_uhf¶
- make_rdm1(*args, **kwargs)¶
To support DMET.
- make_rdm2(*args, **kwargs)¶
To support DMET.
- property mol¶
- optimize_cpt(nelectron, c_frag, cpt_guess=0, atol=1e-06, rtol=1e-06, cpt_radius=0.5)¶
Enables chemical potential optimization to match a number of electrons in the fragment space.
- Parameters:
nelectron (float) – Target number of electrons.
c_frag (array) – Fragment orbitals.
cpt_guess (float, optional) – Initial guess for fragment chemical potential. Default: 0.
atol (float, optional) – Absolute electron number tolerance. Default: 1e-6.
rtol (float, optional) – Relative electron number tolerance. Default: 1e-6
cpt_radius (float, optional) – Search radius for chemical potential. Default: 0.5.
- Returns:
Solver results.
- Return type:
results
- reset()¶
- property spinsym¶