Function uw12::setup_occupations(const double *, size_t, size_t)

• Defined in File libuw12.hpp

Function Documentation

Occupations uw12::setup_occupations(const double *occ, size_t n_occ_alpha, size_t n_occ_beta)

Setup orbital occupations (Open shell) Occupations must correspond to orbital coefficient in C

Parameters

• occ – Occupation vector as an array of size n_occ

• n_occ_alpha – Number of occupied orbitals in spin channel alpha

• n_occ_beta – Number of occupied orbitals in spin channel beta

Returns

Occupations