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organization_structure_of_the_grid [2010/01/20 11:54]
jelen created
organization_structure_of_the_grid [2010/02/27 11:11]
jelen
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-{{:​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) 
 + 
organization_structure_of_the_grid.txt · Last modified: 2011/02/18 13:13 (external edit)