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Issue #2 touches the MF-running scripts [+ polish on DMFT-SLURM scripts] Some bugs have been fixed at beddalumia/QcmP-LAB@856ab5e and now we can say that every MF script runs smoothly (single-line, full-diagram, phase maps, energy surfaces!) --------- We are ready to attack the nasty plotting scripts now (by extending the +plotDMFT package within DMFT-LAB) 🚀
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| Original file line number | Diff line number | Diff line change |
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| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| %% HOW TO USE? | ||
| % | ||
| % - Put this script, together with an input-file for your model, in a path | ||
| % > This path will contain directories for all the U values you set-up. | ||
| % - Set-up the name of your driver program (without .f90 extension) | ||
| % > e.g. driver = 'ed_kane_mele'; | ||
| % - Adjust Umin, Umax and Ustep to your desire --> U = Umin:Ustep:Umax | ||
| % - Set SOI to your desire: --> you will get a fixed-SOI linear span | ||
| % - Adjust Uold to catch a 'restart-folder' in the path [!applies -> -1] | ||
| % - Select doMPI (true.or.false) to run with openMPI or not | ||
| % - Run everything with $ matlab -batch DryMF_line | ||
| % - At the end you will find some additional output in the U=%f folders | ||
| % > a LOG_mf.txt which is just a mirror of the MF output (via tee) | ||
| % > a LOG_time.txt which is a wall-clock-time value for the whole MF | ||
| % - Also an additional output file in the main (external) path | ||
| % > a U_list.txt that stores all the used U-values (for easier post..) | ||
| % NB. Only the converged calculations will update the U_list :D | ||
| % | ||
| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| driver = 'mf_km_2d'; doMPI = true; | ||
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| % Let MATLAB see the goddamn PATH %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| %% -> works only if matlab has been started from a unix terminal! (0^0~~,) | ||
| path = getenv('PATH'); | ||
| path = [path ':/usr/local/bin']; | ||
| setenv('PATH', path) | ||
| clear path | ||
| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| Ulist = fopen('U_list.txt','a'); | ||
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| %% SOC-Line: outer loop %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| driver = 'mf_km_2d'; | ||
| doMPI = false; % >> MF-code is not MPI-safe << | ||
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| spin_orbit = [0,0.02,0.04,0.06,0.08,0.1,0.2,0.3]; | ||
| Nsoi = length(spin_orbit); | ||
| for iSOI = 1:Nsoi % Spin-Orbit loop =========================> | ||
| Nopms = 4; % #{order parameters} | ||
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| SOI = spin_orbit(iSOI); % Input Spin-Orbit | ||
| %% SOC-Line: outer loop %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| for iSOI = 1:Nsoi | ||
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| soiDIR= sprintf('SOI=%f',SOI); % Make a folder named 'SOI=...', where '...' | ||
| mkdir(soiDIR); % is the given value for SpinOrb interaction | ||
| cd(soiDIR); % Enter the SOI-folder | ||
| SOI = spin_orbit(iSOI); % Input Spin-Orbit | ||
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| copyfile ../input* % Copy inside the **external** input file | ||
| soiDIR= sprintf('SOI=%f',SOI); % Make a folder named 'SOI=...', where '...' | ||
| mkdir(soiDIR); % is the given value for SpinOrb interaction | ||
| cd(soiDIR); % Enter the SOI-folder | ||
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| %% Phase-Line: inner loop %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| copyfile ../input* % Copy inside the **external** input file | ||
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| Umin = 0; Umax = 8; % Input Hubbard | ||
| Ustep = 0.1; % Phase-line step | ||
| Uold = -1; % Restart option | ||
| %% Phase-Line: inner loop %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| U = Umin; | ||
| while U <= Umax % Hubbard loop ~~~~~~~~~~~~~~~~~~~~~~~~~~~> | ||
| Uold = NaN; % Restart point | ||
| Umin = 0.00; % Phase-line start | ||
| Ustep = 0.25; % Phase-line step | ||
| Umax = 8.00; % Phase-line end | ||
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| UDIR= sprintf('U=%f',U); % Make a folder named 'U=...', where '...' | ||
| mkdir(UDIR); % is the given value for Hubbard interaction | ||
| cd(UDIR); % Enter the U-folder | ||
| runDMFT.dry_line(driver,doMPI,Uold,Umin,Ustep,Umax,'t2',SOI,'nparams',Nopms); | ||
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| oldDIR=sprintf('../U=%f',Uold); % ------------------------------------ | ||
| if isfolder(oldDIR) % If it exist a "previous" folder: | ||
| restartpack = [oldDIR,'/*.restart']; % Copy all the restart files from the | ||
| copyfile(restartpack); % last mf evaluation... | ||
| end % ------------------------------------ | ||
| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| copyfile ../input* % Copy inside the **external** input file | ||
| cd .. % Exit the SOI-folder | ||
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| %% Run FORTRAN code (already compiled and added to PATH!) %%%%%%%%%%%%%%%%% | ||
| if doMPI | ||
| mpi = 'mpirun '; % Control of MPI | ||
| else % boolean flag... | ||
| mpi = []; | ||
| end | ||
| HUBBARD =sprintf(' uloc=%f',U); % OVERRIDE of | ||
| T2 =sprintf(' t2=%f',SOI); % PARAMETERS | ||
| outLOG = ' > LOG.mf'; | ||
| mf_call = [mpi,driver,HUBBARD,T2,outLOG]; | ||
| tic | ||
| system(mf_call); % Fortran-call | ||
| chrono = toc; | ||
| file_id = fopen('LOG_time.txt','w'); % Write on time-log | ||
| fprintf(file_id,'%f\n', chrono); | ||
| fclose(file_id); | ||
| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
| %% HERE WE CATCH A FAILED (unconverged) MF LOOP | ||
| if ~isfile('ERROR.README') | ||
| fprintf(Ulist,'%f\n', U); % Update U-list (only if converged) | ||
| end | ||
| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| cd .. % Exit the U-folder | ||
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| Uold = U; | ||
| U = U + Ustep; % Hubbard update | ||
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| end % <~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | ||
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| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| cd .. % Exit the SOI-folder | ||
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| end % <========================================= | ||
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| %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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| fclose(Ulist); | ||
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