ERI_MME

Parameters for the calculation of periodic electron repulsion integrals (ERI) using the Minimax-Ewald (MME) method. Note: N_MINIMAX is the only parameter to be tuned for accuracy, all other parameters can be left to default. MME method is faster than numerical GPW. [Edit on GitHub]

Subsections

• CUTOFF_CALIB
• ERI_MME_INFO

Keywords

• CUTOFF

• DEBUG

• DEBUG_NSUM_MAX

• DEBUG_TOLERANCE

• DO_CALIBRATE_CUTOFF

• DO_ERROR_ESTIMATE

• N_MINIMAX

• PRINT_CALIB

• SUM_PRECISION

Keyword descriptions

CUTOFF

Type: real
Default: 3.00000000E+002

Description: User-defined energy cutoff to be used only if DO_CALIBRATE_CUTOFF is set to .FALSE.

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DEBUG

Type: logical
Default: F
Lone keyword: T

Description: debug mode (consistency of summation methods is checked).

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DEBUG_NSUM_MAX

Type: integer
Default: 1000000

Description: restrict debug mode for non-ortho cells to this number of summands. Sums with more terms are not checked.

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DEBUG_TOLERANCE

Type: real
Default: 1.00000000E-006

Description: tolerance for rel. numerical error in debug mode.

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DO_CALIBRATE_CUTOFF

Type: logical
Default: T
Lone keyword: T

Description: Whether the energy cutoff shall be calibrated to minimize upper bound error estimate.

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DO_ERROR_ESTIMATE

Type: logical
Default: T
Lone keyword: T

Description: Whether the error due to minimax approx. and cutoff shall be estimated

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N_MINIMAX

Type: integer
Default: 20

Description: Number of terms in minimax approximation of reciprocal space potential.

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PRINT_CALIB

Type: logical
Default: F
Lone keyword: T

Description: Print detailed info on calibration.

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SUM_PRECISION

Type: real
Default: 1.00000000E-016

Description: Terms in lattice sums are ignored if absolute value smaller than this value.

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