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replace.txt

Guest on 26th April 2022 10:06:36 AM

  1. :orphan:
  2.  
  3.  
  4. Replace strings in input files
  5. ==============================
  6.  
  7. The "pam --replace" is a fantastic option which we encourage you to use it.
  8. It replaces any string in input files by user defined string.
  9.  
  10. Try this::
  11.  
  12.   **DIRAC
  13.   .WAVE FUNCTION
  14.   **HAMILTONIAN
  15.   .hamiltonian
  16.   **WAVE FUNCTION
  17.   .SCF
  18.   *END OF
  19.  
  20. and this::
  21.  
  22.   DIRAC
  23.   .
  24.   .
  25.   C 1
  26.   10. 1
  27.   Ne 0.0 0.0 0.0
  28.   LARGE BASIS basis
  29.   FINISH
  30.  
  31. now run it with::
  32.  
  33.   pam --replace hamiltonian=LEVY-LEBLOND --replace basis=cc-pVDZ
  34.  
  35. it will write to the output file::
  36.  
  37.   inp_mol_hamiltonian=LEVY-LEBLOND_basis=cc-pVDZ.out
  38.  
  39. you get the point: you can now run whole tables with just two input files!
  40.  
  41. A nice application of this feature is to make a PES scan, written as a script::
  42.  
  43.   for r in `seq 1.00 0.05 2.00`; do
  44.       pam --replace distance=$r ..
  45.   done
  46.  
  47.  
  48. Transfer renamed files
  49. ======================
  50.  
  51. The pam scripts enables putting/getting renamed files. Thanks to this feature
  52. we are able to save DIRAC working files under own original names and ensure
  53. their renaming upon moving them to and from the scratch directory.
  54.  
  55. This feature is great for running many calculation at the same time without risking
  56. that files will be overwritten by concurrent runs.
  57.  
  58. Here we extract the DFCOEF file from the scratch directory and save it as DFCOEF.tl2.v3z in the home directory::
  59.  
  60.   pam --get "DFCOEF=DFCOEF.tl2.v3z"
  61.  
  62. In next run we copy files to the scratch directory (where calculations occur) with their proper names::
  63.  
  64.   pam --put "DFCOEF.tl2.v3z=DFCOEF"
  65.   pam --copy="/home/milias/my_scratch/Tl2_fscc02/MDCINT.18corr_el.v3z=MDCINT"

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