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

Type: logical
Default: F
Lone keyword: T

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

ABC

Type: real[3]
Default: [angstrom]
Usage: ABC 10.000 10.000 10.000

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

CHECK_2C_ACCURACY

Type: logical
Default: F
Lone keyword: T

Description: 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

Type: integer
Default: 6

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

MIN_NPOS

Type: integer
Default: 8

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

NREP

Type: integer
Default: 1

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

NSAMPLE_3C

Type: integer
Default: 1

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

NZET

Type: integer
Default: 4

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

POTENTIAL

Type: enum
Default: COULOMB

Description: Operator to test [Edit on GitHub]

Valid values:

• COULOMB 1/r

• YUKAWA exp(-a*r)/r

• LONGRANGE erf(a*r)/r

POTENTIAL_PARAM

Type: real
Default: 0.00000000E+000

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

TEST_2C

Type: logical
Default: T
Lone keyword: T

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

TEST_3C

Type: logical
Default: T
Lone keyword: T

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

ZET_MAX

Type: real
Default: 1.00000000E+000

Description: Maximum exponent. [Edit on GitHub]

ZET_MIN

Type: real
Default: 1.00000000E-003

Description: Minimum exponent. [Edit on GitHub]