Section ERI_MME_TEST

• Parameters for testing the ERI_MME method for electron repulsion integrals. Testing w.r.t. performance and accuracy.

• Section path: CP2K_INPUT / TEST / ERI_MME_TEST

• This section cannot be repeated.

• 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
  	&ERI_MME_TEST {Logical}
  	Controls the activation the ERI_MME test.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ABC
  	ABC {Real} {Real} {Real}
  	Specify the lengths of the cell vectors A, B, and C.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [angstrom]

  CHECK_2C_ACCURACY
  	CHECK_2C_ACCURACY {Logical}
  	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.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LMAX
  	LMAX {Integer}
  	Maximum total angular momentum quantum number.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  MIN_NPOS
  	MIN_NPOS {Integer}
  	Minimum number of atomic distances to consider.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 8

  NREP
  	NREP {Integer}
  	Number of repeated calculation of each integral.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NSAMPLE_3C
  	NSAMPLE_3C {Integer}
  	If NSAMPLE_3C = N, only calculate every Nth 3-center integral.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NZET
  	NZET {Integer}
  	Number of exponents (logarithmic partition between ZET_MIN and ZET_MAX).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4

  POTENTIAL
  	POTENTIAL {Keyword}
  	Operator to test
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COULOMB
  	List of valid keywords: COULOMB 1/r LONGRANGE erf(a*r)/r YUKAWA exp(-a*r)/r

  POTENTIAL_PARAM
  	POTENTIAL_PARAM {Real}
  	Parameter 'a' for chosen potential, ignored for Coulomb
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  TEST_2C
  	TEST_2C {Logical}
  	Whether to test 2-center integrals.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  TEST_3C
  	TEST_3C {Logical}
  	Whether to test 3-center integrals.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  ZET_MAX
  	ZET_MAX {Real}
  	Maximum exponent.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  ZET_MIN
  	ZET_MIN {Real}
  	Minimum exponent.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003