[ase-users] getting Hamiltonian and overlap matrices from NWChem

[Ask Hjorth Larsen]

Hi Panu,

2017-06-06 21:38 GMT+02:00 Panu Sam-Ang <panu.sam-ang at stonybrook.edu>:
> Hi Ask,
>
> Thank you for your suggestion.  I just got NWChem installed on my laptop and
> haven't really used it before.  I thought ase.calculators.nwchem or
> ase.calculators.interface would have a function that can do that.  But I
> guess I have to write my own script?

ASE mostly does energies/forces and the more universal electronic
structure quantities like KS eigenvalues and occupation numbers.  Many
codes do not establish the Hamiltonian explicitly, so this is not part
of the standard interface.  You can probably pass any keywords to
NWChem through the standard interface, and then manually extract what
you need from the files saved.  (One could add special functions for
getting the Hamiltonian to the calculator to ease this in the future.)

Best regards
Ask



>
> Best,
> Panu
>
> On Tue, Jun 6, 2017 at 12:31 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
> wrote:
>>
>> Hi Panu,
>>
>> How would you get these from NWChem normally?  I guess the way is to
>> enable a keyword so it is saved to a file, and then read the file
>> manually from the script.
>>
>> Best regards
>> Ask
>>
>> 2017-06-05 21:48 GMT+02:00 Panu Sam-Ang via ase-users
>> <ase-users at listserv.fysik.dtu.dk>:
>> > Hello,
>> >
>> > Does anyone know how to get the Hamiltonian and overlap matrices from
>> > using
>> > NWChem as the calculator?   What is the command?
>> >
>> > Thank you,
>> > Panu
>> >
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>
>