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HF_POTENTIALS
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HF_POTENTIALS
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################################################################################
#
# 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
#