sgx.rst

:mod:`sgx` --- Pseudo-spectral methods (COSX, PS, SN-K)

.. module:: sgx

The :mod:`sgx` module implements pseudo-spectral methods for Hartree-Fock exchange.

Here is a simple example of how to use pseudo spectral integrals in SCF calculation:

from pyscf import gto
from pyscf import scf
from pyscf import sgx
mol = gto.M(
    atom='''O    0.   0.       0.
            H    0.   -0.757   0.587
            H    0.   0.757    0.587
    ''',
    basis = 'ccpvdz',
)
mf = sgx.sgx_fit(scf.RHF(mol))
mf.kernel()
# Using RI for Coulomb matrix while K-matrix is constructed with COS-X method
mf.with_df.dfj = True
mf.kernel()

Examples

• :source:`examples/sgx/00-simple_sgx.py`

Program reference

.. automodule:: pyscf.sgx

Main class

.. automodule:: pyscf.sgx.sgx
   :members:

Get JK

.. automodule:: pyscf.sgx.sgx_jk
   :members: