def get_jk(mol, dm, hermi=1, mf_opt=None):
n2c = dm.shape[0]
dd = numpy.zeros((n2c * 2, ) * 2, dtype=numpy.complex)
dd[:n2c, :n2c] = dm
dhf._call_veff_llll(mol, dd, hermi, None)
vj, vk = _vhf.rdirect_mapdm('cint2e', 's8', ('ji->s2kl', 'jk->s1il'), dm,
1, mol._atm, mol._bas, mol._env, mf_opt)
return dhf._jk_triu_(vj, vk, hermi)
def get_jk(mol, dm, hermi=1, mf_opt=None):
n2c = dm.shape[0]
dd = numpy.zeros((n2c*2,)*2, dtype=numpy.complex)
dd[:n2c,:n2c] = dm
dhf._call_veff_llll(mol, dd, hermi, None)
vj, vk = _vhf.rdirect_mapdm('cint2e', 's8',
('ji->s2kl', 'jk->s1il'), dm, 1,
mol._atm, mol._bas, mol._env, mf_opt)
return dhf._jk_triu_(vj, vk, hermi)
def get_jk(mol, dm, hermi=1, mf_opt=None, with_j=True, with_k=True):
'''J/K matrices in the j-adapted spinor basis.
'''
n2c = dm.shape[0]
dd = numpy.zeros((n2c * 2, ) * 2, dtype=numpy.complex128)
dd[:n2c, :n2c] = dm
dhf._call_veff_llll(mol, dd, hermi, None)
vj, vk = _vhf.rdirect_mapdm('int2e_spinor', 's8', ('ji->s2kl', 'jk->s1il'),
dm, 1, mol._atm, mol._bas, mol._env, mf_opt)
return dhf._jk_triu_(vj, vk, hermi)
def get_jk(mol, dm, hermi=1, mf_opt=None, with_j=True, with_k=True, omega=None):
'''non-relativistic J/K matrices (without SSO,SOO etc) in the j-adapted
spinor basis.
'''
vj, vk = _vhf.rdirect_mapdm('int2e_spinor', 's8',
('ji->s2kl', 'jk->s1il'), dm, 1,
mol._atm, mol._bas, mol._env, mf_opt)
vj = vj.reshape(dm.shape)
vk = vk.reshape(dm.shape)
return dhf._jk_triu_(mol, vj, vk, hermi)