POTENTIAL_TYPE |
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| POTENTIAL_TYPE SHORTRANGE
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| Which interaction potential should be used (Coulomb, longrange or shortrange).
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| This optional keyword expects a keyword. Default value: COULOMB
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| valid keywords: COULOMB : Coulomb potential: 1/r
SHORTRANGE : Shortrange potential: erfc(omega*r)/r
LONGRANGE : Longrange potential: erf(omega*r)/r
MIX_CL : Mix coulomb and longrange potential: 1/r + erf(omega*r)/r
GAUSSIAN : Damped Gaussian potential: exp(-omega^2*r^2)
MIX_LG : Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)
IDENTITY : Overlap
TRUNCATED : Truncated coulomb potential: if(r
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OMEGA |
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| OMEGA 0.5
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| Parameter for short/longrange interaction
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| This optional keyword expects a real. Default value: 0.0000000000000000E+00
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SCALE_COULOMB |
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| SCALE_COULOMB 1.0
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| Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation
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| This optional keyword expects a real. Default value: 1.0000000000000000E+00
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SCALE_LONGRANGE |
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| SCALE_LONGRANGE 1.0
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| Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation
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| This optional keyword expects a real. Default value: 1.0000000000000000E+00
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SCALE_GAUSSIAN |
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| SCALE_GAUSSIAN 1.0
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| Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation
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| This optional keyword expects a real. Default value: 1.0000000000000000E+00
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CUTOFF_RADIUS |
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| CUTOFF_RADIUS 10.0
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| Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation
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| This required keyword expects a real. Default unit: [angstrom]. |
T_C_G_DATA |
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| T_C_G_DATA /data/t_c_g.dat
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| Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function
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| This optional keyword expects a word. Default value: ../../t_c_g.dat
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