quemb.shared.external.cphf_utils

Functions

cphf_kernel(C, moe, eri, no, v)
cphf_kernel_batch(C, moe, eri, no, vs)
get_cphf_A(C, moe, eri, no)
get_cphf_rhs(C, no, v)
get_cpuhf_A(C, moe, eri, no)	eri could be a single numpy array (in spinless basis) or a tuple/list of 3 numpy arrays in the order [aa,bb,ab]
get_cpuhf_A_spin_eri(C, moe, eri, no)
get_cpuhf_A_spinless_eri(C, moe, eri, no)
get_cpuhf_u(C, moe, eri, no, vpot)
get_cpuhf_u_batch(C, moe, eri, no, vpots)
get_dP_lagrangian(C, no)
get_full_u(C, moe, eri, no, v, u[, thresh])
get_full_u_batch(C, moe, eri, no, vs, us[, ...])
get_rhf_dP_from_u(C, no, u)
get_uhf_dP_from_u(C, no, u)
get_zvec(C, moe, eri, no)
uvo_as_full_u_batch(nao, no, us)