[CP2K-user] [CP2K:17813] Re: Write eigenvector in CSR format

[ma455...@gmail.com]

Dear cp2k developers,

I'm wondering would it be possible to develop the function that can write 
the eigenvector into CSR format as well (same as KS_CSR_WRITE 
<https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html>)? 
Because I found writing the eigenvector directly into the output file using 
COEFFICIENTS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#list_COEFFICIENTS> will 
make the size of the output file super large and make calculations very 
slow because it will write it in every SCF cycle (especially for large 
systems).

Regards,
Hongyang

在2022年8月21日星期日 UTC-4 21:52:04<ma455... at gmail.com> 写道：

> Dear cp2k developers,
>
> I'm wondering if I would like to write eigenvectors into a CSR file like 
> CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
> KS_CSR_WRITE 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html>, 
> what files and contents do I need to modify?
>
> I'm an absolute newbie in Fortran. I have tried adding same subroutine 
> like *write_ks_matrix_csr* in the file *qs_scf_csr_write.F*. Then change 
> specific keyword from *KS_CSR_WRITE* to *EVECT_CSR_WRITE* (I have added 
> this keyword in *input_cp2k_dft.F* file). But there are still two things 
> that I'm confused with:
> (1) In the sobroutine of *write_ks_matrix_csr*, there is a line of 
>                           *TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER   
>       ::   matrix_ks*
>       I'm wondering which matrix should I use in this eigenvector 
> subroutine? Is it *mo_coeff*? i.e., 
>                            *TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER 
>         ::   mo_coeff*
>       By the way, is using *DIMENSION(:, :)* correct for *mo_coeff*?
> (2) There is also a function included in *write_ks_matrix_csr* called "
> *get_qs_env*". I have tried adding mo_coeff in all the locations that 
> matrix_ks appeared in the *qs_environment_types.F* and *qs_ks_types.F* 
> files. I'm wondering is this correct?
>
> Overall, CP2K can be compiled sucessfully, but the EVECT_CSR_WRITE 
> function does not work. Any help would be really appreciated.
>
> Regards,
> Hongyang
>

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