organization_structure_of_the_grid
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organization_structure_of_the_grid [2010/01/20 11:57] jelen |
organization_structure_of_the_grid [2010/02/27 11:11] jelen |
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| - | {{:fireball:grid:structure_grid.png|}} | + | =====General Overview===== |
| - | List of files related/modified to the Kohn-Sham: | + | |
| + | {{:fireball:grid:structure_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/ | MODULES/ | ||
| Line 8: | Line 16: | ||
| options.f90 (M) | options.f90 (M) | ||
| outputs.f90 (M) | outputs.f90 (M) | ||
| + | |||
| ALLOCATIONS/ | ALLOCATIONS/ | ||
| allocate_grid.f90 | allocate_grid.f90 | ||
| Line 13: | Line 22: | ||
| reallocate_rho.f90 (M) | reallocate_rho.f90 (M) | ||
| reallocate_neigh.f90 (M) | reallocate_neigh.f90 (M) | ||
| + | |||
| ASSEMBLERS/ | ASSEMBLERS/ | ||
| assemble_h_ks.f90 | assemble_h_ks.f90 | ||
| buildh.f90 | buildh.f90 | ||
| getenergy_KS.f90 | getenergy_KS.f90 | ||
| + | |||
| FORM_RHO/ | FORM_RHO/ | ||
| - | build_rho.f90 | + | build_rho_KS.f90 |
| + | denmat_KS.f90 | ||
| INITIALIZERS/ | INITIALIZERS/ | ||
| initdenmat.f90 | initdenmat.f90 | ||
| initgrid.f90 | initgrid.f90 | ||
| initbasics.f90 (M) | initbasics.f90 (M) | ||
| + | initcharges_KS.f90 | ||
| + | |||
| GRID/ | GRID/ | ||
| assemble_KS_dcc.f90 | assemble_KS_dcc.f90 | ||
| Line 28: | Line 43: | ||
| assemble_KS_den0.f90 | assemble_KS_den0.f90 | ||
| assemble_KS_mat.f90 | assemble_KS_mat.f90 | ||
| + | assemble_KS_usr.f90 | ||
| assemble_KS_vna.f90 | assemble_KS_vna.f90 | ||
| - | laplace_fdm.f90 | + | laplace_fft.f90 |
| + | mixer_KS.f90 | ||
| + | get_Hort.f90 | ||
| writeout_charges_KS.f90 | writeout_charges_KS.f90 | ||
| + | writeout_xsf.f90 | ||
| + | |||
| READFILES/ | READFILES/ | ||
| checksum_options.f90 | checksum_options.f90 | ||
| Line 39: | Line 59: | ||
| readinfo.f90 (M) | readinfo.f90 (M) | ||
| readparam.f90 (M) | readparam.f90 (M) | ||
| + | |||
| UTIL/ | UTIL/ | ||
| den2mesh.f90 | den2mesh.f90 | ||
| Line 44: | Line 65: | ||
| postscf.f90 (M) | postscf.f90 (M) | ||
| writeout_den.f90 | writeout_den.f90 | ||
| + | |||
| INTERPOLATERS/ | INTERPOLATERS/ | ||
| getpsi.f90 | getpsi.f90 | ||
| Line 49: | Line 71: | ||
| getYlm.f90 | getYlm.f90 | ||
| buildspline2_1d.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)
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