DQC: differentiable quantum chemistry¶
DQC is a PyTorch-based quantum chemistry simulation software that can automatically provide gradients of (almost) any variables with respect to (almost) any variables. DQC provides analytic first and higher order derivatives automatically using PyTorch’s autograd engine.
DQC’s example API:
>>> import torch
>>> import dqc
>>> atomzs, atomposs = dqc.parse_moldesc("H -1 0 0; H 1 0 0")
>>> atomposs = atomposs.requires_grad_() # mark atomposs as differentiable
>>> mol = dqc.Mol((atomzs, atomposs), basis="3-21G")
>>> qc = dqc.HF(mol).run()
>>> ene = qc.energy() # calculate the energy
>>> force = -torch.autograd.grad(ene, atomposs)[0] # calculate the force
Getting started