INTERACTION_POTENTIAL

Parameters the interaction potential in computing the biel integrals [Edit on GitHub]

Keywords

Keyword descriptions

OMEGA: real = 5.00000000E-001

Usage: OMEGA 0.5

Range separation parameter for the longrange or shortrange potential. Only valid when longrange or shortrange potential is requested. [Edit on GitHub]

POTENTIAL_DATA: string = t_sh_p_s_c.dat

Aliases: TSHPSC_DATA ,T_C_G_DATA

Usage: TShPSC_DATA t_sh_p_s_c.dat

Location of the file TShPSC.dat or t_c_g.dat that contains the data for the evaluation of the evaluation of the truncated potentials [Edit on GitHub]

POTENTIAL_TYPE: enum = COULOMB

Usage: POTENTIAL_TYPE TSHPSC

Valid values:

  • COULOMB Coulomb potential: 1/r

  • TSHPSC

    Range

    TShPSC

    \( x \leq R_c \)

    \( 1/x - s/R_c \)

    \( R_c < x \leq nR_c \)

    \( (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - (2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + (6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) \) (4th order polynomial)

    \( x > nR_c \)

    \( 0 \)

  • LONGRANGE Longrange Coulomb potential: \( \operatorname{erf}(wr)/r \)

  • SHORTRANGE Shortrange Coulomb potential: \( \operatorname{erfc}(wr)/r \)

  • TRUNCATED Truncated Coulomb potential

  • MIX_CL Mixed Coulomb/Longrange Coulomb potential

  • IDENTITY Delta potential

Which interaction potential should be used (Coulomb, TShPSC operator). [Edit on GitHub]

SCALE_COULOMB: real = 1.00000000E+000

Usage: SCALE_COULOMB 0.5

Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. Only valid when mixed potential is requested. [Edit on GitHub]

SCALE_LONGRANGE: real = 1.00000000E+000

Usage: SCALE_LONGRANGE 0.5

Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. Only valid when mixed potential is requested. [Edit on GitHub]

TRUNCATION_RADIUS: real = 5.29177209E+000 [angstrom]

Aliases: CUTOFF_RADIUS

Usage: TRUNCATION_RADIUS 10.0

Determines truncation radius for the truncated potentials. Only valid when doing truncated calculations [Edit on GitHub]