[CP2K-user] dimension inconsistency of the overlap and MO coefficients

[Xiaoming Wang]

Hi,

I just missed one thing. The MOs could also be printed with spherical 
coordinates. Then, it should be consistent.

Best,
Xiaoming

On Thursday, October 11, 2018 at 9:21:56 AM UTC-4, Xiaoming Wang wrote:
>
> Hi Vladimir,
>
> Thanks for your reply. I'm wondering why the eigenvectors and overlap are 
> not using the same basis (or with same basis but different coordinates).
>
> Best,
> Xiaoming
>
> On Thursday, October 11, 2018 at 4:28:32 AM UTC-4, Vladimir Rybkin wrote:
>>
>> Dear Xiaoming,
>>
>> the 6 d orbitals correspond to the six components in the Cartesian 
>> coordinates, whereas 5 d orbitals are the same expressed is spherical 
>> coordinates. The coordinate transformation is involved in between. 
>>
>> Yours,
>>
>> Vladimir
>>
>> среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang 
>> написал:
>>>
>>> Hello,
>>>
>>> I'd like to check the equation C^T S C = 1, where C is MO coefficient 
>>> and S the overlap matrix. 
>>> However, for my test calculation, C is 54*1 while S is 52*52. I checked 
>>> the basis details, for the
>>> MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), while 
>>> for the overlap matrix,
>>> only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? Am 
>>> I missing something?
>>>
>>> Best,
>>> Xiaoming 
>>>
>>
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