Task_doit Question

[Nick P.]

Dear All,

I following the task tree for a task_freq calculation and I have run across a file call convention that I'm not familiar with. For example, in task_hessian there is reference to an external file called task_hessian_doit, yet I haven't been able to find that file anywhere. I have also found instances of task_energy_doit and task_gradient_doit which also don't seem to have an appropriate file to call. Is there somewhere else I should be looking to find these files or is there something else entirely that I should be looking at?

Thank you for your time,

Nick

[Edoardo Aprà]

task_energy_doit and task_gradient_doit are logical functions whose source code can be found in task_hessian.F and task_gradient.F, respectively.

Here are the links to the source code

task_hessian_doit

https://github.com/nwchemgit/nwchem/blob/9298929aab495b8cd2cf25947e3e00e9bf8eef72/src/task/task_hessian.F#L123

task_gradient_doit

https://github.com/nwchemgit/nwchem/blob/9298929aab495b8cd2cf25947e3e00e9bf8eef72/src/task/task_gradient.F#L221