dump_dynamical_matrices from TDEP to QE

[Guodonglin-cqust]

Dear tdep developers,

    At website (https://github.com/tdep-developers/tdep/tree/main/src/dump_dynamical_matrices), you give us a tool to  extract the dynamical matrices fromTDEP to ABINIT. It is not known whether a tool can be provided to realize the dynamical matrices from TDEP to QE.

Best wishes

Donglin Guo

[mjv500]

Hi Donglin, indeed - the idea is to have a general tool usable by other DFT / DFPT platforms. For the moment it only outputs abinit format DDB files, but it should be quite simple to export qe as well. The reading in and conversion to bohr/Hartree atomic units is done already. best M.

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On Tue, Apr 23, 2024 at 4:47 PM Guodonglin-cqust ***@***.***> wrote: Dear tdep developers, At website (https://github.com/tdep-developers/tdep/tree/main/src/dump_dynamical_matrices), you give us a tool to extract the dynamical matrices fromTDEP to ABINIT. It is not known whether a tool can be provided to realize the dynamical matrices from TDEP to QE. Best wishes Donglin Guo — Reply to this email directly, view it on GitHub <#61>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABWOT3642WHKDFHQEDQPEZLY6ZX65AVCNFSM6AAAAABGVDEPFSVHI2DSMVQWIX3LMV43ASLTON2WKOZSGI2TSMBYGI4TQNA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Professor Matthieu J Verstraete Fellow, American Physical Society Chair, Steering Committee, European Theoretical Spectroscopy Facility www.etsf.eu Alumnus Fellow, Young Academy of Europe yacadeuro.org Institute for Theoretical Physics (ITP) Department of Physics Buys Ballot Gebouw/Building, Princetonplein 5, office University of Utrecht, 3584 CC Utrecht ITP Secretariat: +31 30 253 5928 E-mail: ***@***.*** Group web page (Liège): http://www.nanomat.ulg.ac.be/ Nanomat lab, Q-Mat center, Université de Liège Département de Physique, Bat. B5a, 4/50 Allée du 6 août, 19 B-4000 Sart Tilman, Liège Belgium Phone : +32 4 366 90 17 European Theoretical Spectroscopy Facility (ETSF) Mail : ***@***.*** ***@***.*** ***@***.***

[Guodonglin-cqust]

Dear Professor,
When I type "dump_dynamical_matrices -qg 3 3 3", i can not produce the file of outfile.many_dynamical_matrices_DDB. I find the main.f90 file has a lot of comment sections using !, so the outfile.many_dynamical_matrices_DDB can not be generated by dump_dynamical_matrices command.

best

Donglin Guo

[mjv500]

Hi Donglin, have you tried running the test suite? Does that work? See the python and makefile scripts - it should run the dump_xxx as well, and that would be a first step before you try your own inputs. dump_xxx requires the forceconstants and ucposcar files as input (I think that's all that is needed). M.

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On Sun, Apr 28, 2024 at 3:08 PM Guodonglin-cqust ***@***.***> wrote: Dear Professor, When I type "dump_dynamical_matrices -qg 3 3 3", i can not produce the file of outfile.many_dynamical_matrices_DDB. I find the main.f90 file has a lot of comment sections using !, so the outfile.many_dynamical_matrices_DDB can not be generated by dump_dynamical_matrices command. best Donglin Guo — Reply to this email directly, view it on GitHub <#61 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABWOT3YIZ6QNLLJEHFMMHWLY7TYEDAVCNFSM6AAAAABGVDEPFSVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAOBRGQ3TSOJSHA> . You are receiving this because you commented.Message ID: ***@***.***>

-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Professor Matthieu J Verstraete Fellow, American Physical Society Chair, Steering Committee, European Theoretical Spectroscopy Facility www.etsf.eu Alumnus Fellow, Young Academy of Europe yacadeuro.org Institute for Theoretical Physics (ITP) Department of Physics Buys Ballot Gebouw/Building, Princetonplein 5, office University of Utrecht, 3584 CC Utrecht ITP Secretariat: +31 30 253 5928 E-mail: ***@***.*** Group web page (Liège): http://www.nanomat.ulg.ac.be/ Nanomat lab, Q-Mat center, Université de Liège Département de Physique, Bat. B5a, 4/50 Allée du 6 août, 19 B-4000 Sart Tilman, Liège Belgium Phone : +32 4 366 90 17 European Theoretical Spectroscopy Facility (ETSF) Mail : ***@***.*** ***@***.*** ***@***.***

[Guodonglin-cqust]

Dear Professor,
In test suite, "dump_dynamical_matrices -qg 3 3 3" works well, it could output the outfile.many_dynamical_matrices_DDB.
i want to export the dynamical_matrices of qe, and i try to modify the main.f90 file,
the attach file is the main.f90 file, the line 211-223 line is following:

do a2=1,uc%na
do y=1,3
  jj=(a2-1)*3+y
  do a1=1,uc%na

! do x=1,3
ii=(a1-1)*3
dynmat(ii,jj)=dynmat(ii,jj)*sqrt(uc%mass(a1)*uc%mass(a2))
write (u,'(1x,i5,1x,i5,1x,i5,1x)') a2, a1
write (u,'(1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x)') dynmat(jj,ii+1),dynmat(jj,ii+2),dynmat(jj,ii+3)
! enddo
enddo
enddo
enddo

main.zip

The code can be successfully compiled, but it can not output the matrix of QE, could you help me,
thank you vey much.

best

Donglin Guo

[mjv500]

Hello Donglin, The clean way to do this is to implement a method in the forceconstant object, e.g. write_to_qe to mirror write_to_anaddb You also do not give us any information about what is going wrong (what does "can not output" mean?). Your code is generic but looks normal. Finally, you are using a random unit "u" for fortran writing. You are probably not turning on the flag readqpointsfromfile, so u is not even initialized. I don't know your proficiency with fortran, but a basic googling will help you with this file handling stuff. M.

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On Fri, May 3, 2024 at 8:48 AM Guodonglin-cqust ***@***.***> wrote: Dear Professor, In test suite, "dump_dynamical_matrices -qg 3 3 3" works well, it could output the outfile.many_dynamical_matrices_DDB. i want to export the dynamical_matrices of qe, and i try to modify the main.f90 file, the attach file is the main.f90 file, the line 211-223 line is following: do a2=1,uc%na do y=1,3 jj=(a2-1)*3+y do a1=1,uc%na ! do x=1,3 ii=(a1-1)*3 dynmat(ii,jj)=dynmat(ii,jj)*sqrt(uc%mass(a1)*uc%mass(a2)) write (u,'(1x,i5,1x,i5,1x,i5,1x)') a2, a1 write (u,'(1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x,f12.8,1x)') dynmat(jj,ii+1),dynmat(jj,ii+2),dynmat(jj,ii+3) ! enddo enddo enddo enddo main.zip <https://github.com/tdep-developers/tdep/files/15196899/main.zip> The code can be successfully compiled, but it can not output the matrix of QE, could you help me, thank you vey much. best Donglin Guo — Reply to this email directly, view it on GitHub <#61 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABWOT35XS74DRKT7QUR4OO3ZAMXKLAVCNFSM6AAAAABGVDEPFSVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAOJSGQYDKMRTHA> . You are receiving this because you commented.Message ID: ***@***.***>

-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Professor Matthieu J Verstraete Fellow, American Physical Society Chair, Steering Committee, European Theoretical Spectroscopy Facility www.etsf.eu Alumnus Fellow, Young Academy of Europe yacadeuro.org Institute for Theoretical Physics (ITP) Department of Physics Buys Ballot Gebouw/Building, Princetonplein 5, office University of Utrecht, 3584 CC Utrecht ITP Secretariat: +31 30 253 5928 E-mail: ***@***.*** Group web page (Liège): http://www.nanomat.ulg.ac.be/ Nanomat lab, Q-Mat center, Université de Liège Département de Physique, Bat. B5a, 4/50 Allée du 6 août, 19 B-4000 Sart Tilman, Liège Belgium Phone : +32 4 366 90 17 European Theoretical Spectroscopy Facility (ETSF) Mail : ***@***.*** ***@***.*** ***@***.***