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codes : elf.f90, jointdia.f90
(download) Top of the inputfile: &INPUTPP outdir = './tmp' (as per scf input) prefix = 'C.scf' (as per scf input) plot_num = 8 (fixed option) / followed by: keyword value Keywords : (click on the keywords to go to their description) scf_output (compulsory) spin ks_block (if ks_num ks_index not used) ks_num (if ks_block not used) ks_index (if ks_block not used) gen_orbs Description of keywords scf_output (Compulsory) value : name of the output file of the QE run which generated the KS states to be used to construct NHOs. Example : scf_output "./filename" spin (default 1) value : 1 or 2 for spin UP or DN one at a time ks_block (if ks_num and ks_index not used) value : integer1 integer2 : decides the block of KS states to be used For construction of MLWFs, integer1=1 and integer2 is index of the highest occupied state for the chosen spin. For HAO construction (intger2-integer1+1) is the number of hybrid orbitals to be constructed. Example : ks_block 1 4 to construct the four sp3 hybridized orbitals of an isolated C atom. Same would also work if we want to construct MLWFs for CH4. ks_num (if ks_block not used) value : integer : number of KS states to be used Example : ks_num 3 to construct three sp2 orbitals ks_index (if ks_num and ks_index not used) value : integer(1) integer(2) ... integer(ks_num) : indexes of KS states to be used Example : ks_index 1 2 4 to construct three sp2 orbitals gen_orbs value: 'yes'/'YES' if not set then orbital files will not to be generated , only the charge centres will be available default set to 'no' |