the orbital format in the HS.out file(the basis of KS element in matrix)

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the orbital format in the HS.out file(the basis of KS element in matrix)

Date: 2023/11/17 11:36
Name: LinTzuChing <j859679340@gmail.com>: Dear developers,

Upon reviewing the code in the 'analysis_example.c' files, I observed the following illustration:

/*****
ct_AN: global index of atoms
h_AN: local index of neighboring atoms for the atom ct_AN
i: orbital index in the atom ct_AN
j: orbital index in the atom h_AN

NOTE:

For instance, if the basis specification of the atom ct_AN is s2p2,
then the orbital index runs in order of
s, s', px, py, pz, px', py', pz'
*****/

However, the use of s2p2 seems limited. If I opt for a more comprehensive orbital configuration like s3p3d2f1, the orbital index should follow:

s, s', s'', px, py, pz, px', py', pz', px'', py'', pz'', dz2, dxz, dyz, dxy, dx2-y2, ...

or

s, s', px, py, pz, s'', px', py', pz', dz2, dxz, dyz, dxy, dx2-y2, px'', py'', pz'', ...

In essence, my question is:

Are the basis classifications of each orbital determined by 's, p, d, f, ...', or do they depend on the electron energy level of the orbital?

Best regards,

Tzuching

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Re: the orbital format in the HS.out file(the basis of KS element in matrix) ( No.1 )

Date: 2023/11/17 13:12
Name: Naoya Yamaguchi

Hi,

>s, s', s'', px, py, pz, px', py', pz', px'', py'', pz'', dz2, dxz, dyz, dxy, dx2-y2, ...

The above is true.

Regards,
Naoya Yamaguchi

Re: the orbital format in the HS.out file(the basis of KS element in matrix) ( No.2 )

Date: 2023/11/17 23:27
Name: LinTzuChing <j859679340@gmail.com>

Dear Naoya Yamaguchi,

Thank you for your response. I have a question regarding the variable 'Gxyz'. It is defined as a matrix with a shape of [atom_num+1][60], as illustrated below:

/*******************************************************
double Gxyz[atomnum+1][60];
atomic coordinates in Bohr
*******************************************************/

I am curious about why the shape is 60. In 3D real space, coordinates typically consist of three basis values. I assumed the shape would be [atom_num+1][3]. I also noticed that most elements of Gxyz are close to 0, but I'm not entirely clear on the true meaning of Gxyz. Could you please provide some clarification?

Best regards,
TzuChing

Re: the orbital format in the HS.out file(the basis of KS element in matrix) ( No.3 )

Date: 2023/11/18 18:17
Name: Naoya Yamaguchi

Dear TzuChing,

In *.scfout, `Gxyz[1-atomnum][1-3]` is meaningful.

In `read_scfout.c`, you can find that `Gxyz` stores the atomic coordinates.

```
/****************************************************
Gxyz[][1-3]:
atomic coordinates in Bohr
****************************************************/
```

As you showed, the explanation in `read_scfout.h` is wrong, and we will fix it.

Regards,
Naoya Yamaguchi

Re: the orbital format in the HS.out file(the basis of KS element in matrix) ( No.4 )

Date: 2023/11/19 13:10
Name: LinTzuChing <j859679340@gmail.com>

Dear Naoya Yamaguchi:

Thank you for your reply; I now have a clear understanding.

Best regards,
TzuChing

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