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
Keywords
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:
COULOMB1/rYUKAWAexp(-a*r)/rLONGRANGEerf(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]