# ERI_MME_TEST

Parameters for testing the ERI_MME method for electron repulsion integrals. Testing w.r.t. performance and accuracy. [Edit on GitHub]

Subsections

- ERI_MME

## Keywords

- SECTION_PARAMETERS

- ABC

- CHECK_2C_ACCURACY

- LMAX

- MIN_NPOS

- NREP

- NSAMPLE_3C

- NZET

- POTENTIAL

- POTENTIAL_PARAM

- TEST_2C

- TEST_3C

- ZET_MAX

- ZET_MIN

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Controls the activation the ERI_MME test. [Edit on GitHub]

ABC: real[3] = [angstrom]

  Usage: ABC 10.000 10.000 10.000

  Specify the lengths of the cell vectors A, B, and C. [Edit on GitHub]

CHECK_2C_ACCURACY: logical = F

  Lone keyword: `T`

  Whether integrals should be compared to reference values, created on the fly by exact method (G-space sum on grid without minimax approximation). Note: only feasible for not too many integrals and maximum exponent around 10.0. [Edit on GitHub]

LMAX: integer = 6

  Maximum total angular momentum quantum number. [Edit on GitHub]

MIN_NPOS: integer = 8

  Minimum number of atomic distances to consider. [Edit on GitHub]

NREP: integer = 1

  Number of repeated calculation of each integral. [Edit on GitHub]

NSAMPLE_3C: integer = 1

  If NSAMPLE_3C = N, only calculate every Nth 3-center integral. [Edit on GitHub]

NZET: integer = 4

  Number of exponents (logarithmic partition between ZET_MIN and ZET_MAX). [Edit on GitHub]

POTENTIAL: enum = COULOMB

  Valid values:

  - `COULOMB` 1/r

  - `YUKAWA` exp(-a*r)/r

  - `LONGRANGE` erf(a*r)/r

  Operator to test [Edit on GitHub]

POTENTIAL_PARAM: real = 0.00000000E+000

  Parameter ‘a’ for chosen potential, ignored for Coulomb [Edit on GitHub]

TEST_2C: logical = T

  Lone keyword: `T`

  Whether to test 2-center integrals. [Edit on GitHub]

TEST_3C: logical = T

  Lone keyword: `T`

  Whether to test 3-center integrals. [Edit on GitHub]

ZET_MAX: real = 1.00000000E+000

  Maximum exponent. [Edit on GitHub]

ZET_MIN: real = 1.00000000E-003

  Minimum exponent. [Edit on GitHub]