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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Corrected the expression for the temperature change rate (control.f90). #316

Closed AugustinLu closed 3 months ago

AugustinLu commented 3 months ago

Closes #315

Correct definition of the change of temperature at each step in variable temperature MD simulations.

AugustinLu commented 3 months ago

We should think about units for the variable temperature rate, maybe (I guess they will be K/fs by default: is that made clear anywhere?)

In the current implementation, it is expressed in units of K/fs. This is mentioned in the documentation page for input parameters:

MD.VariableTemperatureRate (*real*)
    Change rate for the temperature. In units of K/fs.
    If positive, heating. If negative, cooling.
    *default*: 0.0
AugustinLu commented 3 months ago

I am sorry for asking the following now, but ..

Line 845-850: "exit" instead of "stop"? If you want to stop here, please use "cq_abort". If just "exit", calling "cq_warn" is better.

The idea is that it should be a "failure" of the calculation and nothing should be calculated at all. Therefore, exit should be replaced by a call to cq_abort, right?

Just to confirm, exit is the proper termination of CONQUEST -> Is it correct?

EDIT: Sorry, I mixed cq_abort and cq_warn in my above sentence.

tsuyoshi38 commented 3 months ago

Then, please use cq_abort.
If you use exit here, it would just exit the do-loop, I think.

AugustinLu commented 3 months ago

Then, please use cq_abort. If you use exit here, it would just exit the do-loop, I think.

You are right. I will update this.