Nanosurf Lab

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)