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filippi-claudia / champ

The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.

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Delete implicit real from VMC code, batch 4

lopeztarifa opened this issue · comments

commented

In refac-problematic, we want to replace all the "implicit real*8" declarations by "implicit none":

  • optgeo_coords_int.f90
  • optgeo_hessian.f90
  • optgeo_lib.f
  • optjas.f
  • optjas_reduce.f
  • optorb.f
  • optorb_reduce.f
  • optwf.f90
  • optwf_dl.f90
  • optwf_handle_wf.f
  • optwf_lib.f
  • optwf_lin_dav.f
  • optwf_lin_dav_more.f
  • optwf_lin_matrix.f
  • optwf_matrix_corsamp.f
  • optwf_mix_sa.f
  • optwf_olbfgs_more.f
  • optwf_sr.f90
  • optwf_sr_more.f
  • optwf_vmc.f
  • optwf_olbfgs.f
  • optx_jas_ci.f
  • optx_jas_ci_reduce.f
  • optx_jas_orb.f
  • optx_jas_orb_reduce.f
  • optx_orb_ci.f
  • optx_orb_ci_reduce.f
  • orbitals.f
  • p2prog.f
  • pcm.f
  • pcm_3dgrid.f
  • pcm_reduce.f
  • pcm_vmc.f
  • pot.f
  • pot_local.f

==Instructions==

  1. Assign yourself to the issue.

  2. Create a new branch referring to batch number 4.

  3. Install the refactoring tool:
    https://github.com/NLESC-JCER/refac/tree/implicit_none

  4. Refactor one file per commit:
    python ~/Programs/refac/refac/refac_fortran.py --action clean_implicit --filename dumper_more.f -ow

  5. Signal any error in the issue (I will take care of it!), e.g.:

    • XXX.f | ERROR Does not recognize dimension of array YY in line 3.

  6. Once you are finished, make a pull request to the refac-problematic branch.