# SHG_INTEGRALS_TEST

Parameters for testing the SHG 2-center integrals for different r12 operators. Test w.r.t. performance and accurarcy. [Edit on GitHub]

Subsections

- BASIS

## Keywords

- SECTION_PARAMETERS

- ABC

- ACCURACY_LEVEL

- CALCULATE_DERIVATIVES

- CHECK_ACCURACY

- M

- NAB_MIN

- NREP

- TEST_COULOMB

- TEST_GAUSS

- TEST_OVERLAP

- TEST_OVERLAP_ABA

- TEST_OVERLAP_ABB

- TEST_RA2M

- TEST_VERF

- TEST_VERFC

- TEST_VGAUSS

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Controls the activation the SHG integral 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]

ACCURACY_LEVEL: real = 1.00000000E-008

  Level of accuracy for comparison of SHG and OS integrals. [Edit on GitHub]

CALCULATE_DERIVATIVES: logical = F

  Lone keyword: `T`

  Calculates also the derivatives of the integrals. [Edit on GitHub]

CHECK_ACCURACY: logical = T

  Lone keyword: `T`

  Causes abortion when SHG and OS integrals differ more what’s given by ACCURACY_LEVEL. [Edit on GitHub]

M: integer = 1

  Exponent in integral (a|(r-Ra)^(2m)|b). [Edit on GitHub]

NAB_MIN: 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]

TEST_COULOMB: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|1/r12|b). [Edit on GitHub]

TEST_GAUSS: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|exp(omega*r12^2)|b). [Edit on GitHub]

TEST_OVERLAP: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|b). [Edit on GitHub]

TEST_OVERLAP_ABA: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|b|b). [Edit on GitHub]

TEST_OVERLAP_ABB: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|b|b). [Edit on GitHub]

TEST_RA2M: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|(r-Ra)^(2m)|b). [Edit on GitHub]

TEST_VERF: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|erf(omega*r12)/r12|b). [Edit on GitHub]

TEST_VERFC: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|erfc(omega*r12)/r12|b). [Edit on GitHub]

TEST_VGAUSS: logical = F

  Lone keyword: `T`

  Calculates the integrals (a|exp(omega*r12^2)/r12|b). [Edit on GitHub]