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organization_structure_of_the_grid [2010/01/20 14:23] jelen |
organization_structure_of_the_grid [2011/02/18 13:13] |
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- | {{:fireball:grid:structure_grid.png|}} | ||
- | **List of files related/modified to the Kohn-Sham module:** | ||
- | (M) stands for a modified file | ||
- | |||
- | MODULES/ | ||
- | grid.f90 | ||
- | interactions.f90 (M) | ||
- | density.f90 (M) | ||
- | options.f90 (M) | ||
- | outputs.f90 (M) | ||
- | |||
- | ALLOCATIONS/ | ||
- | allocate_grid.f90 | ||
- | allocate_rho.f90 (M) | ||
- | reallocate_rho.f90 (M) | ||
- | reallocate_neigh.f90 (M) | ||
- | |||
- | ASSEMBLERS/ | ||
- | assemble_h_ks.f90 | ||
- | buildh.f90 | ||
- | getenergy_KS.f90 | ||
- | |||
- | FORM_RHO/ | ||
- | build_rho_KS.f90 | ||
- | denmat_KS.f90 | ||
- | |||
- | INITIALIZERS/ | ||
- | initdenmat.f90 | ||
- | initgrid.f90 | ||
- | initbasics.f90 (M) | ||
- | initcharges_KS.f90 | ||
- | |||
- | GRID/ | ||
- | assemble_KS_dcc.f90 | ||
- | assemble_KS_den.f90 | ||
- | assemble_KS_den0.f90 | ||
- | assemble_KS_mat.f90 | ||
- | assemble_KS_usr.f90 | ||
- | assemble_KS_vna.f90 | ||
- | laplace_fft.f90 | ||
- | mixer_KS.f90 | ||
- | get_Hort.f90 | ||
- | writeout_charges_KS.f90 | ||
- | writeout_xsf.f90 | ||
- | |||
- | READFILES/ | ||
- | checksum_options.f90 | ||
- | read_vna.f90 | ||
- | read_wf.f90 | ||
- | readdata_KS.f90 | ||
- | readgrid.f90 | ||
- | readinfo.f90 (M) | ||
- | readparam.f90 (M) | ||
- | |||
- | UTIL/ | ||
- | den2mesh.f90 | ||
- | ew2mesh.f90 | ||
- | postscf.f90 (M) | ||
- | writeout_den.f90 | ||
- | |||
- | INTERPOLATERS/ | ||
- | getpsi.f90 | ||
- | getvna.f90 | ||
- | getYlm.f90 | ||
- | buildspline2_1d.f90 | ||
- | |||
- | SOLVESH_DIAG/ | ||
- | diag_k_KS.f90 | ||
- | kspace_KS.f90 | ||
- | |||
- | DASSEMBLERS/ | ||
- | getforces_KS.f90 (not yet) | ||
- |