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)

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)

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()

get_solver_class()

get_cisd_solver()

reset()

get_eris()

get_init_guess(eris=None)

add_screening(*args, **kwargs)

add_potential(eris, v_ext)

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.

t_diagnostic()

set_callback(callback)

couple_iterations(fragments)

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)

Bases: CCSD_Solver

get_solver_class()

get_cisd_solver()

get_c2(intermed_norm=True)

C2 in intermediate normalization.

add_screening(eris, seris_ov)

t_diagnostic()

T diagnostic not implemented for UCCSD in PySCF.

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)

Bases: CCSD_Solver

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.

get_solver_class()

get_t1()

get_t2()

get_c1(intermed_norm=False)

get_c2(intermed_norm=False)

get_l1(**kwargs)

get_l2(**kwargs)

get_init_guess()

make_rdm1(*args, **kwargs)

To support DMET.

make_rdm2(*args, **kwargs)

To support DMET.

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)

Bases: CISD_Solver

get_solver_class()

get_t2()

get_c1(intermed_norm=False)

get_c2(intermed_norm=False)

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)

u: (old basis|new basis)

vayesta.solver.coupling.couple_ccsd_iterations(solver, fragments)

Requires MPI.

vayesta.solver.coupling.tailor_with_fragments(solver, fragments, project=False, tailor_t1=True, tailor_t2=True, ovlp_tol=1e-06)

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)

Bases: ClusterSolver

class Options(filename: str = None)

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()

kernel(*args, eris=None, **kwargs)

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)

Bases: EBClusterSolver

class Options(polaritonic_shift: bool = True, rank: tuple = (2, 1, 1))

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

get_eris()

get_input(eris=None)

kernel(eris=None)

Run FCI kernel.

get_ghf_to_uhf_indices()

make_rdm1()

To support DMET.

make_rdm2()

To support DMET.

make_rdm12()

make_dd_moms(max_mom, coeffs=None)

make_rdm_eb()

P[p,q,b] corresponds to <0|b^+ p^+ q|0>.

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)

Bases: EBCCSD_Solver

get_eris()

get_input(eris=None)

get_ghf_to_uhf_indices()

make_rdm1()

To support DMET.

make_rdm2()

To support DMET.

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)

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)

Bases: Options, Options

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()

get_solver_class()

property nbos

kernel(ci0=None, eris=None)

Run FCI kernel.

make_rdm1(civec=None)

To support DMET.

make_rdm12(civec=None)

make_rdm2(civec=None)

To support DMET.

make_dd_moms(max_mom, coeffs=None, civec=None, eris=None)

make_rdm_eb(civec=None)

P[p,q,b] corresponds to <0|b^+ p^+ q|0>.

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)

Bases: EBFCI_Solver, UFCI_Solver

kernel(ci0=None, eris=None)

Run FCI kernel.

make_rdm1(civec=None)

To support DMET.

make_rdm12(civec=None)

make_rdm2(civec=None)

To support DMET.

make_dd_moms(max_mom, coeffs, civec=None, eris=None)

make_rdm_eb(civec=None)

P[p,q,b] corresponds to <0|b^+ p^+ q|0>.

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)

Bases: Options, Options

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)

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)

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

get_solver_class()

reset()

property ncas

property nelec

get_init_guess()

get_t1()

get_t2()

get_c1(intermed_norm=False)

get_c2(intermed_norm=False)

get_l1(**kwargs)

get_l2(**kwargs)

get_cisd_init_guess()

kernel(ci0=None, eris=None, seris_ov=None)

Run FCI kernel.

get_cisd_amps(civec, intermed_norm=False)

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)

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)

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

get_solver_class()

get_t2()

get_c1(intermed_norm=False)

get_c2(intermed_norm=False)

get_cisd_init_guess()

Remove once PySCF PR #1450 is accepted.

get_cisd_amps(civec, intermed_norm=False)

make_rdm1(civec=None)

To support DMET.

make_rdm12(civec=None)

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)

Bases: ClusterSolver

reset()

get_t1()

get_c1(intermed_norm=True)

get_t2()

get_c2(intermed_norm=True)

C2 in intermediate normalization.

get_eris()

get_cderi()

get_mo_energy(fock=None)

make_t2(mo_energy, eris=None, cderi=None, cderi_neg=None, blksize=None)

Make T2 amplitudes

kernel(eris=None)

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)

Bases: MP2_Solver

get_eris()

get_cderi()

get_mo_energy(fock=None)

make_t2(mo_energy, eris=None, cderi=None, cderi_neg=None, blksize=None, workmem=1000000000)

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)

Bases: object

Base class for cluster solver

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

property is_rhf

property is_uhf

property spinsym

property mol

get_hcore()

get_fock()

get_heff(eris, fock=None, with_vext=True)

get_eris(*args, **kwargs)

reset()

make_rdm1(*args, **kwargs)

To support DMET.

make_rdm2(*args, **kwargs)

To support DMET.

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

class vayesta.solver.solver.EBClusterSolver(mf, fragment, cluster, log=None, **kwargs)

Bases: ClusterSolver

class Options(polaritonic_shift: bool = True)

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

get_polaritonic_shift(freqs, couplings)

get_eb_dm_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

vayesta.solver.tccsd

vayesta.solver.tccsd.make_cas_tcc_function(solver, c_cas_occ, c_cas_vir, eris)

Make tailor function for Tailored CC.

Module contents

vayesta.solver.is_uhf(mf)

vayesta.solver.get_solver_class(mf, solver)