Closed dyzheng closed 2 years ago
Noted by @dyzheng : mlwf_flag,"turn MLWF on or off" is not actually used now. Applied by @mohanchen : "mlwf_flag" can be deleted.
Noted by @dyzheng : "lda_plus_u" is conflict with "dft_plus_u" and is not actually used now. I will delete it.
Noted by Jin Gan : "wannier_card" is not used now, it will be deleted later. But in ABACUS, wannier_card is still working now!!! Who can give any idea what does this variable do? @mohanchen
"NNKP" is name of wannier90 output file and would be used by ABACUS, in INPUT, key word is "nnkpfile".
Noted by Lin Peize : restart_save : store charge density file and H matrix file every scf step for restart, default false. restart_load : restart from stored density file and H matrix file , default false. I will add description to documentation.
Noted by Qu Xin : yukawa_potential : this variable is option for yukawa potential, if open , U and J parameters will be automatic computed. yukawa_lambda: not open for user now, new type of method for plus U would be added in future. dftu_type : not open for user now, new type of method for plus U would be added in future. double_counting : not open for user now, new type of method for plus U would be added in future.
Noted by Li Pengfei for : spectral_type spectral_method kernel_type eels_method absorption_method system_type eta domega nomega ecut_chi qstart q_direction nq out_epsilon out_chi out_chi0 fermi_level coulomb_cutoff kmesh_interpolation qcar ocp ocp_set supercell_scale(lcao_box) epsilon.pdf
Noted by @dyzheng : atom_mag is not used now, delete it. n_mag_at is not used now, delete it.
Noted by @dyzheng : noncolin : 1 for non-collinear-spin is calculated, 0 for only collinear-spin along z-axis. lspinorb : 1 for spin-orbit coupling effect, demand for full-relativistic pseudopotential files; 0 for no computing spin-orbit coupling effect, supporting both scalar-relativistic and full-relativistic pseudopotential files. soc_lambda : user can choose how to modulate SOC effect, range in (0,1)
Noted by @dyzheng : dos_emin_ev : not used now, maybe we can use it to specify minimum energy of DOS file. dos_emax_ev : not used now, maybe we can use it to specify maximum energy of DOS file. b_coef : gauss b coefficeinet(default=0.07) for DOS calculation.
Noted by @dyzheng : ncx = nx ncy = ny ncz = nz these variables are still in discussing, no extra modify for them.
merged by Issue #203
First of all, we will need some short explanation or (preferably) some documentation on the input variables regarding: DFT+U Hybrid functional Spectrum TDDFT
Secondly, there are a few variables that seems are either not implemented yet or already obsolete:
mlwf_flag diago_cg_prec restart_mode restart_save restart_load input_error mdoutputpath
Also, the variable lmaxmax sets an upper bound for l channels in atomic orbital basis set, is there a particular reason for doing so?
Background
In ABACUS, we use INPUT file to choose what we want the program to do.
I will list them in comment later.