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]