This shows you the differences between two versions of the page.
Next revision | Previous revision | ||
organization_structure_of_the_grid [2010/01/20 11:54] jelen created |
organization_structure_of_the_grid [2010/02/27 11:11] jelen |
||
---|---|---|---|
Line 1: | Line 1: | ||
- | {{:fireball:grid:structure_grid.png|}} | + | =====General Overview===== |
+ | |||
+ | {{:fireball:grid:stucuture_grid_v1.png|}} | ||
+ | |||
+ | =====SCF chart flow===== | ||
+ | {{:fireball:grid:scf_loop_v1.png|}} | ||
+ | |||
+ | =====List of files===== | ||
+ | **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 | ||
+ | |||
+ | LOOPS/ | ||
+ | scf_loops_ks.f90 | ||
+ | |||
+ | DASSEMBLERS/ | ||
+ | getforces_KS.f90 (not yet) | ||
+ |