The CASINO forum

P.S. Section 6.7 of the CASINO manual is about the Grossman-Mitas approach, which does not use QMC forces. Instead, the DMC energies are evaluated along ionic trajectories found using some other method, most likely DFT molecular dynamics. If you want to find thermodynamic properties via thermodynami...

Dear Vladimir, Hi, Matthew. Thanks for the detailed explanation. But as I understand, the algorithm used to calculate first derivatives of energy in CASINO described in http://journals.aps.org/pre/abstract/10.1103/PhysRevE.76.036707 isn't algorithmically differentiating. Make clear if I'm wrong. Tha...

Hi Vladimir, Mike is right that Tom Poole, Peter Haynes, James Spencer and I tried algorithmically differentiating a small QMC code written by Tom himself. We did not attempt to differentiate the whole of CASINO for the reasons Mike explained; the work required would have been excessive and it would...