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