################################################################################ # # HF potential definitions in the GTH-format: # # Element symbol Name of the potential Alias names # n_elec(s) n_elec(p) n_elec(d) ... # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) # nprj # r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) # r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) # . . . # . . . # . . . # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), # i=1,nprj_ppnl(nprj)) # # n_elec : Number of electrons for each angular momentum quantum number # (electronic configuration -> s p d ...) # r_loc : Radius for the local part defined by the Gaussian function # exponent alpha_erf # nexp_ppl : Number of the local pseudopotential functions # cexp_ppl : Coefficients of the local pseudopotential functions # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) # r : Radius of the non-local part for angular momentum quantum number l # defined by the Gaussian function exponents alpha_prj_ppnl # nprj_ppnl: Number of the non-local projectors for the angular momentum # quantum number l # hprj_ppnl: Coefficients of the non-local projector functions # ################################################################################ # H GTH-HF-q1 GTH-HF 1 0 0 0 0.196680577426 2 -4.122010670148 0.685113494453 0 # C GTH-HF-q4 GTH-HF 2 2 0 0 0.315416975333 2 -8.867306339232 1.255277018021 1 0.301022709314 1 9.800185699152 # N GTH-HF-q5 GTH-HF 2 3 0 0 0.293004428534 2 -12.353673551345 1.940376934223 1 0.255011990622 1 13.748056543074 # O GTH-HF-q6 GTH-HF 2 4 0 0 0.246496621432 2 -17.087623980861 2.645053514530 1 0.220770923508 1 18.522680682057 #