[QE-users] The features/capabilities of q-e/pwscf.

[Hongyi Zhao]

Lorenzo Paulatto <paulatz at gmail.com> 于2020年6月20日周六 下午4:17写道：
>
> It is Wikipedia, you can just edit the page if you want. I personally cannot because for some reason unknown, they have blocked a massive subnet of Italian IP address, included mine. Cheers

It should be caused by your government's firewall.

OTOH, I checked the content here:
https://www.quantum-espresso.org/project/what-can-qe-do, and really
cannot find the following
features/capabilities included in q-e just as described on the wiki:

 Semi-empirical quantum chemistry method
 Post–Hartree–Fock
 Multireference configuration interaction

Regards,
HY

>
> --
> Lorenzo Paulatto
>
> On Sat, 20 Jun 2020, 04:30 Hongyi Zhao, <hongyi.zhao at gmail.com> wrote:
>>
>> Hi,
>>
>> I noted the wiki page for the "List of quantum chemistry and
>> solid-state physics software" here:
>> https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software.
>>
>> On the above web page, it lists pwscf and q-e as different
>> entries/rows with the following and following descriptions on the
>> features/capabilities about them:
>>
>> Package | License† | Language | Basis | Periodic‡ | Mol. mech. |
>> Semi-emp. | HF | Post-HF | MRCI | DFT | GPU
>>
>> PWscf6 | Free, GPL | Fortran | PW | 3d | No | No | Yes | No | No | Yes | No
>> Quantum ESPRESSO | Free, GPL | Fortran | PW | 3d | Yes | No | Yes | No
>> | No | Yes | Yes, CUDA
>>
>> I've the following issues on the above comparison:
>>
>> 1. Why does it list pwscf and q-e separately?
>> 2. As you can see, there are many columns with No. Why q-e/pwscf don't
>> support these features/capabilities?
>>
>> Regards,
>> --
>> Hongyi Zhao <hongyi.zhao at gmail.com>
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>
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>