pyscf.sgx.grad package#

Submodules#

pyscf.sgx.grad.rhf module#

pyscf.sgx.grad.rhf.Grad#: alias of Gradients

class pyscf.sgx.grad.rhf.Gradients(mf)[source]#

Bases: _GradientsMixin, Gradients

Restricted SGX Hartree-Fock gradients. Note: sgx_grid_response determines whether full grid response for SGX terms is computed.

get_jk(mol=None, dm=None, hermi=1, vhfopt=None, with_j=True, with_k=True, direct_scf_tol=1e-13, omega=None)#: J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk

pyscf.sgx.grad.rhf.get_jk(mf_grad, mol=None, dm=None, hermi=1, vhfopt=None, with_j=True, with_k=True, direct_scf_tol=1e-13, omega=None)[source]#

pyscf.sgx.grad.rhf.get_jk_grad(sgx, dm, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-13)[source]#

pyscf.sgx.grad.rhf.get_k_grad_only(sgx, dm, hermi=1, direct_scf_tol=1e-13)[source]#

pyscf.sgx.grad.rhf.scalable_grids_response_cc(grids, blksize)[source]#

pyscf.sgx.grad.rhf.scalable_grids_response_setup(grids, mol=None)[source]#

pyscf.sgx.grad.rks module#

pyscf.sgx.grad.rks.Grad#: alias of Gradients

class pyscf.sgx.grad.rks.Gradients(mf)[source]#

Bases: _GradientsMixin, Gradients

Restricted SGX RKS gradients

get_jk(mol=None, dm=None, hermi=1, vhfopt=None, with_j=True, with_k=True, direct_scf_tol=1e-13, omega=None)#: J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk

pyscf.sgx.grad.uhf module#

pyscf.sgx.grad.uhf.Grad#: alias of Gradients

class pyscf.sgx.grad.uhf.Gradients(mf)[source]#

Bases: _GradientsMixin, Gradients

Unrestricted SGX HF gradients

get_jk(mol=None, dm=None, hermi=1, vhfopt=None, with_j=True, with_k=True, direct_scf_tol=1e-13, omega=None)#: J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk

pyscf.sgx.grad.uks module#

pyscf.sgx.grad.uks.Grad#: alias of Gradients

class pyscf.sgx.grad.uks.Gradients(mf)[source]#

Bases: _GradientsMixin, Gradients

Restricted SGX RKS gradients

get_jk(mol=None, dm=None, hermi=1, vhfopt=None, with_j=True, with_k=True, direct_scf_tol=1e-13, omega=None)#: J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk

Module contents#