Index

_

__init__() (kbe.fragment.fragpart method) (kbe.pbe.BE method) (kbe.pfrag.Frags method) (molbe.mbe.BE method) (molbe.pfrag.Frags method)

A

autogen() (in module kbe.autofrag) (in module molbe.autofrag)

B

BE (class in kbe.pbe) (class in molbe.mbe) be2fcidump() (in module molbe.misc) be2puffin() (in module molbe.misc)

be_func() (in module molbe.solver) be_func_parallel() (in module molbe.be_parallel) be_func_parallel_u() (in module molbe.be_parallel) BEOPT (class in molbe._opt)

C

chain() (molbe.fragment.fragpart method) compute_energy_full() (in module molbe.rdm) (molbe.mbe.BE method)

cons_fock() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method) cons_h1() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method)

E

eri_file (kbe.pbe.BE attribute) (molbe.mbe.BE attribute)

eritransform_parallel() (in module kbe.pbe)

F

fobj (kbe.pbe.BE attribute) (molbe.mbe.BE attribute) fragpart (class in kbe.fragment) (class in molbe.fragment)

Frags (class in kbe.pfrag) (class in molbe.pfrag) FrankQN (class in molbe.external.optqn)

G

get_core() (in module molbe.helper) get_eri() (in module molbe.helper) get_frag_energy() (in module molbe.helper) get_nsocc() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method)

get_scfObj() (in module molbe.helper) get_veff() (in module kbe.helper) (in module molbe.helper)

H

hchain_simple() (molbe.fragment.fragpart method)

I

initialize() (kbe.pbe.BE method) (molbe.mbe.BE method)

initialize_pot() (in module kbe.pbe) (in module molbe.mbe)

K

kbe.pbe module

kbe.pfrag module

L

libint2pyscf() (in module molbe.misc) lo_method (kbe.pbe.BE attribute) (molbe.mbe.BE attribute)

localize() (in module kbe.lo) (in module molbe.lo) (kbe.pbe.BE method) (molbe.mbe.BE method)

M

mf (kbe.pbe.BE attribute) (molbe.mbe.BE attribute) module kbe.pbe kbe.pfrag molbe.autofrag molbe.be_parallel molbe.mbe molbe.pfrag

molbe.autofrag module molbe.be_parallel module molbe.mbe module molbe.pfrag module

O

objfunc() (molbe._opt.BEOPT method) oneshot() (kbe.pbe.BE method) (molbe.mbe.BE method)

optimize() (kbe.pbe.BE method) (molbe._opt.BEOPT method) (molbe.mbe.BE method)

P

parallel_fock_wrapper() (in module kbe.pbe) parallel_scf_wrapper() (in module kbe.pbe)

polychain() (kbe.fragment.fragpart method) print_ini() (kbe.pbe.BE method) (molbe.mbe.BE method)

R

rdm1_fullbasis() (in module molbe.rdm) (molbe.mbe.BE method) read_heff() (kbe.pbe.BE method) (molbe.mbe.BE method)

run_solver() (in module molbe.be_parallel) run_solver_u() (in module molbe.be_parallel)

S

scf() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method) schmidt_decomp_svd() (in module kbe.solver) schmidt_decomposition() (in module molbe.solver)

sd() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method) solve_ccsd() (in module molbe.solver) solve_error() (in module molbe.solver) solve_mp2() (in module molbe.solver)

U

ube2fcidump() (in module molbe.misc) update_fock() (kbe.pbe.BE method) (molbe.mbe.BE method)

update_heff() (kbe.pfrag.Frags method) (molbe.pfrag.Frags method)

W

write_heff() (kbe.pbe.BE method) (molbe.mbe.BE method)