taylor_ucc

Truncated UCCSD methods

Submodules

• taylor_ucc.contractions
• taylor_ucc.driver
• taylor_ucc.pyscf_backend

Package Contents

Classes

molecule

A class to represent a molecule.

Functions

compute_ao_F(H, I, C, nocc)
compute_mo_F(H, I, C, nocc)
semicanonicalize(H, I, C, nocc)
integrals(geometry, basis, reference, charge, unpaired, conv_tol, read=False, do_ccsd=True, do_ccsdt=True, chkfile=None, semi_canonical=False, manual_C=None)
H_N_diag(tensor, mol)
F_N(tensor, mol, diag=False, singles=True, ov=False)
V_N(tensor, mol)
UCC(tensor, mol, ov=True)

Attributes

versions

class taylor_ucc.molecule(geometry, basis, reference, charge=0, unpaired=0, conv_tol=1e-12, read=False, ccsd=False, ccsdt=False, chkfile=None, semi_canonical=False, manual_C=None, loc=False)

A class to represent a molecule.

…

Variables

• vec_structure (list) – List of number of alpha singles, beta singles, aa doubles, ab doubles, and bb doubles respectively

• ccsdt_energy (hf, ccsd_energy,) – HF, CCSD, and CCSD(T) energies

• Ibb (Fa, Fb, Iaa, Iab,) – Alpha and Beta Fock matrices and the aa, ab, and bb 2-electron repulsion integrals

• nvb (noa, nob, nva,) – Number of alpha electrons, beta electrons, alpha virtuals, and beta virtuals

• Cb (Ca,) – Alpha and beta MO coefficients

• N (int) – Total number of electrons

• reference (string) – Reference (RHF is the only one that I am convinced works right now.)

• vec_size (total number of excitations) –

• H_count (Finv_count, F_count,) – Counts of F inverse, F, and H applications

• gbb (ga, gb, gaa, gab,) – 1- and 2- electron (antisymmetrized) integrals

• g (list) – List of ga-gbb

• H_N_diag (F_diag,) – Diagonal part of F and H_N

• Finv_op (LinearOperator) – Inverse Fock operator

• n_doubles (n_singles,) – Number of single and double exciations

canonical_mp2(self)

Computes the MP2 energy and associated amplitudes using canonical orbitals

hylleraas_mp2(self, tol=1e-12)

Computes the MP2 energy and associated amplitudes iteratively for any orbitals

cisd(self)

Computes the CISD energy and associated amplitudes

lccsd(self, tol=1e-06)

Computes the LCCSD energy and associated amplitudes

o2d2_uccsd(self, tol=1e-06, trotter=False)

Computes the O2D2-UCCSD energy and associated amplitudes

o2d3_uccsd(self, guess='hf', trotter=False, tol=1e-05)

Computes the O2D3-UCCSD energy and associated amplitudes

o2di_uccsd(self, guess='hf', trotter=False, tol=1e-05)

Computes the O2D-Infinity-UCCSD energy and associated amplitudes

lccsd_cb(self, x)

o2d3_uccsd_cb(self, x)

o2di_uccsd_cb(self, x)

o2d3_uccsd_energy(self, x)

o2d3_uccsd_grad(self, x)

o2di_uccsd_energy(self, x)

o2di_uccsd_grad(self, x)

CISD_H(self, x)

UCCSD_2_A(self, x)

H_N(self, x, diag=False, ov=True)

F_N(self, x, diag=False, ov=False)

F_N_no_singles(self, x, diag=False)

exact_Finv(self, x)

UCCSD2_H_N(self, x, ov=True)

UCCSD2_H_N_no_ov(self, x, ov=False)

Finv(self, x)

mp2_natural(self, tol=1e-10)

A(self, D)

arr(self, ten)

tensor(self, arr)

taylor_ucc.compute_ao_F(H, I, C, nocc)

taylor_ucc.compute_mo_F(H, I, C, nocc)

taylor_ucc.semicanonicalize(H, I, C, nocc)

taylor_ucc.integrals(geometry, basis, reference, charge, unpaired, conv_tol, read=False, do_ccsd=True, do_ccsdt=True, chkfile=None, semi_canonical=False, manual_C=None)

taylor_ucc.H_N_diag(tensor, mol)

taylor_ucc.F_N(tensor, mol, diag=False, singles=True, ov=False)

taylor_ucc.V_N(tensor, mol)

taylor_ucc.UCC(tensor, mol, ov=True)

taylor_ucc.versions