Parameters for testing the ERI_MME method for electron repulsion integrals. Testing w.r.t. performance and accuracy. [Edit on GitHub]



Keyword descriptions


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]


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]