[CP2K-user] [CP2K:17525] Write eigenvector in CSR format

ma455...@gmail.com ma455173220 at gmail.com
Mon Aug 22 01:52:04 UTC 2022

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> / 
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.


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