LRIGPW

References: Golze2017b

This section specifies optional parameters for LRIGPW. [Edit on GitHub]

Keywords

Keyword descriptions

DEBUG_LRI_INTEGRALS

Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_LRI_INTEGRALS TRUE

Description: Debug the integrals needed for LRIGPW.

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DISTANT_PAIR_APPROXIMATION

Type: logical
Default: F
Lone keyword: T
Usage: DISTANT_PAIR_APPROXIMATION TRUE

Description: Calculate distant pairs using an independent atom approximation.

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DISTANT_PAIR_METHOD

Type: string
Default: LW
Usage: DISTANT_PAIR_METHOD {method}

Description: Method used to separate pair density for distant pairs. Options: EW (equal weights); AW (atomic weights); SW (set weights); LW (shell function weights)

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DISTANT_PAIR_RADII

Type: real[2]
Default: 8.00000000E+000 1.20000000E+001 [bohr]
Usage: DISTANT_PAIR_RADII r_inner {real} r_outer {real}

Description: Inner and outer radii used in distant pair separation. Smooth interpolation between inner and outer radius is used.

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EPS_O3_INT

Type: real
Default: 1.00000000E-014
Usage: EPS_O3_INT 1.e-10

Description: Threshold for ABA and ABB integrals in LRI. This is used for screening in the KS and force calculations (tensor contractions).

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EXACT_1C_TERMS

Type: logical
Default: F
Lone keyword: T
Usage: EXACT_1C_TERMS TRUE

Description: Don’t use LRI for one center densities.

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LRI_OVERLAP_MATRIX

Type: enum
Default: INVERSE
Usage: LRI_OVERLAP_MATRIX INVERSE

Description: Specifies whether to calculate the inverse or the pseudoinverse of the overlap matrix of the auxiliary basis set. Calculating the pseudoinverse is necessary for very large auxiliary basis sets, but more expensive. Using the pseudoinverse, consistent forces are not guaranteed yet.

Valid values:

  • INVERSE Calculate inverse of the overlap matrix.

  • PSEUDO_INVERSE_SVD Calculate the pseuodinverse of the overlap matrix using singular value decomposition.

  • PSEUDO_INVERSE_DIAG Calculate the pseudoinverse of the overlap matrix by prior diagonalization.

  • AUTOSELECT Choose automatically for each pair whether to calculate the inverse or pseudoinverse based on the condition number of the overlap matrix for each pair. Calculating the pseudoinverse is much more expensive.

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MAX_CONDITION_NUM

Type: real
Default: 2.00000000E+001
Usage: MAX_CONDITION_NUM 20.0

Description: If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this keyword specifies that the pseudoinverse is calculated only if the LOG of the condition number of the lri overlap matrix is larger than the given value.

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PPL_RI

Type: logical
Default: F
Lone keyword: T
Usage: PPL_RI TRUE

Description: Use LRI/RI for local pseudopotential.

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RI_SINV

Type: string
Default: INVF
Usage: RI_SINV NONE

Description: Approximation to be used for the inverse of the RI overlap matrix. INVF, INVS: exact inverse, apply directly for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. NONE: no approximation used with CG solver.

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RI_STATISTIC

Type: logical
Default: F
Lone keyword: T
Usage: RI_STATISTIC TRUE

Description: Print statistical information on the RI calculation.

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SHG_LRI_INTEGRALS

Type: logical
Default: T
Lone keyword: T
Usage: SHG_LRI_INTEGRALS TRUE

Description: Uses the SHG (solid harmonic Gaussian) integral scheme instead of Obara-Saika

References: Golze2017

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