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: TDescription: Controls the activation the ERI_MME test.
- ABC
Type: real[3]
Default: [angstrom]
Usage: ABC 10.000 10.000 10.000Description: Specify the lengths of the cell vectors A, B, and C.
- CHECK_2C_ACCURACY
Type: logical
Default: F
Lone keyword: TDescription: 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.
- LMAX
Type: integer
Default: 6Description: Maximum total angular momentum quantum number.
- MIN_NPOS
Type: integer
Default: 8Description: Minimum number of atomic distances to consider.
- NREP
Type: integer
Default: 1Description: Number of repeated calculation of each integral.
- NSAMPLE_3C
Type: integer
Default: 1Description: If NSAMPLE_3C = N, only calculate every Nth 3-center integral.
- NZET
Type: integer
Default: 4Description: Number of exponents (logarithmic partition between ZET_MIN and ZET_MAX).
- POTENTIAL
Type: enum
Default: COULOMBDescription: Operator to test
Valid values:
COULOMB1/rYUKAWAexp(-a*r)/rLONGRANGEerf(a*r)/r
- POTENTIAL_PARAM
Type: real
Default: 0.00000000E+000Description: Parameter ‘a’ for chosen potential, ignored for Coulomb
- TEST_2C
Type: logical
Default: T
Lone keyword: TDescription: Whether to test 2-center integrals.
- TEST_3C
Type: logical
Default: T
Lone keyword: TDescription: Whether to test 3-center integrals.
- ZET_MAX
Type: real
Default: 1.00000000E+000Description: Maximum exponent.
- ZET_MIN
Type: real
Default: 1.00000000E-003Description: Minimum exponent.