quemb.molbe.misc.libint2pyscf¶
- quemb.molbe.misc.libint2pyscf(xyzfile, hcore, basis, hcore_skiprows=1, use_df=False, unrestricted=False, spin=0, charge=0)¶
Build a pyscf Mole and RHF/UHF object using the given xyz file and core Hamiltonian (in libint standard format) c.f. In libint standard format, the basis sets appear in the order atom# n l m 0 1 0 0 1s 0 2 0 0 2s 0 2 1 -1 2py 0 2 1 0 2pz 0 2 1 1 2px … In pyscf, the basis sets appear in the order atom # n l m 0 1 0 0 1s 0 2 0 0 2s 0 2 1 1 2px 0 2 1 -1 2py 0 2 1 0 2pz … For higher angular momentum, both use [-l, -l+1, …, l-1, l] ordering.
- Parameters:
xyzfile (str) – Path to the xyz file
hcore (str) – Path to the core Hamiltonian
basis (str) – Name of the basis set
hcore_skiprows (int, optional) – # of first rows to skip from the core Hamiltonian file, by default 1
use_df (bool, optional) – If true, use density-fitting to evaluate the two-electron integrals
unrestricted (bool, optional) – If true, use UHF bath
spin (int, optional) – 2S, Difference between the number of alpha and beta electrons
charge (int, optional) – Total charge of the system
- Return type: