organization_structure_of_the_grid
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organization_structure_of_the_grid [2010/01/20 11:54] jelen created |
organization_structure_of_the_grid [2010/01/20 17:28] jelen |
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| + | =====General Overview===== | ||
| + | |||
| {{:fireball:grid:structure_grid.png|}} | {{:fireball:grid:structure_grid.png|}} | ||
| + | |||
| + | =====SCF chart flow===== | ||
| + | |||
| + | {{:fireball:grid:scf_loop.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 ยท Last modified: 2011/02/18 13:13 (external edit)
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