QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on October 7, 2015, 08:34

Title: conjugate gradient relaxation
Post by: HIMANI on October 7, 2015, 08:34

how to implement conjugate gradient relaxation in quantumwise?

Title: Re: conjugate gradient relaxation
Post by: Anders Blom on October 7, 2015, 10:31

Have a look at http://docs.scipy.org/doc/scipy-0.14.0/reference/optimize.html
Scipy is included with ATK