=====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)