pyscf.nac package

Submodules

pyscf.nac.sacasscf module

class pyscf.nac.sacasscf.NonAdiabaticCouplings(mc, state=None, mult_ediff=False, use_etfs=False)

Bases: Gradients

SA-CASSCF non-adiabatic couplings (NACs) between states

kwargs/attributes:

statetuple of length 2

The NACs returned are <state[1]|d(state[0])/dR>. In other words, state = (ket, bra).

mult_edifflogical

If True, returns NACs multiplied by the energy difference. Useful near conical intersections to avoid numerical problems.

use_etfslogical

If True, use the ``electron translation factors’’ of Fatehi and Subotnik [JPCL 3, 2039 (2012)], which guarantee conservation of total electron + nuclear momentum when the nuclei are moving (i.e., in non-adiabatic molecular dynamics). This corresponds to omitting the so-called ``CSF contribution’’ [cf. JCTC 12, 3636 (2016)].

get_ham_response(state=None, atmlst=None, verbose=None, mo=None, ci=None, eris=None, mf_grad=None, **kwargs)

Return expectation values <dH/dx> where x is nuclear displacement. I.E., the gradient if the method were variational.

get_wfn_response(atmlst=None, state=None, verbose=None, mo=None, ci=None, **kwargs)

Return first derivative of the energy wrt wave function parameters conjugate to the Lagrange multipliers. Used to calculate the value of the Lagrange multipliers.

kernel(*args, **kwargs)

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

make_fcasscf_nacs(state=None, casscf_attr=None, fcisolver_attr=None)

nac_csf(mo_coeff=None, ci=None, state=None, mf_grad=None, atmlst=None)

pyscf.nac.sacasscf.gen_g_hop_active(mc, mo, ci0, eris, verbose=None)

Compute the active-electron part of the orbital rotation gradient by patching out the appropriate block of eris.vhf_c

pyscf.nac.sacasscf.grad_elec_active(mc_grad, mo_coeff=None, ci=None, atmlst=None, eris=None, mf_grad=None, verbose=None)

Compute the active-electron part of the CASSCF (Hellmann-Feynman) gradient by subtracting the core-electron part.

pyscf.nac.sacasscf.grad_elec_core(mc_grad, mo_coeff=None, atmlst=None, eris=None, mf_grad=None)

Compute the core-electron part of the CASSCF (Hellmann-Feynman) gradient using a modified RHF grad_elec call.

pyscf.nac.sacasscf.nac_csf(mc_grad, mo_coeff=None, ci=None, state=None, mf_grad=None, atmlst=None)

Compute the “CSF contribution” to the SA-CASSCF NAC

Module contents

Analytical Nonadiabatic Coupling Vectors

Simple usage:

>>> from pyscf import gto, scf, mcscf, nac
>>> mol = gto.M(atom='N 0 0 0; N 0 0 1', basis='ccpvdz')
>>> mf = scf.RHF(mol).run()
>>> mc = mcscf.CASSCF(mf, 2, 2).state_average([0.5, 0.5]).run()
>>> mc_nac = nac.sacasscf.NonAdiabaticCouplings(mc)
>>> mc_nac = mc.nac_method() # Also valid
>>> mc_nac.kernel(state=(0,1), use_etfs=False)