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organization_structure_of_the_grid [2010/01/20 11:57] jelen |
organization_structure_of_the_grid [2011/02/18 13:13] (current) |
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- | {{:fireball:grid:structure_grid.png|}} | + | =====General Overview===== |
- | List of files related/modified to the Kohn-Sham: | + | |
+ | {{: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/ | 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) | ||