Section SHG_INTEGRALS_TEST

• Parameters for testing the SHG 2-center integrals for different r12 operators. Test w.r.t. performance and accurarcy.

• Section path: CP2K_INPUT / TEST / SHG_INTEGRALS_TEST

• This section cannot be repeated.

• Subsections

  • BASIS

• Keywords

  • SECTION_PARAMETERS
  • ABC
  • ACCURACY_LEVEL
  • CALCULATE_DERIVATIVES
  • CHECK_ACCURACY
  • M
  • NAB_MIN
  • NREP
  • TEST_COULOMB
  • TEST_GAUSS
  • TEST_OVERLAP
  • TEST_OVERLAP_ABA
  • TEST_OVERLAP_ABB
  • TEST_RA2M
  • TEST_VERF
  • TEST_VERFC
  • TEST_VGAUSS

• Keyword descriptions

  SECTION_PARAMETERS
  	&SHG_INTEGRALS_TEST {Logical}
  	Controls the activation the SHG integral 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]

  ACCURACY_LEVEL
  	ACCURACY_LEVEL {Real}
  	Level of accuracy for comparison of SHG and OS integrals.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-008

  CALCULATE_DERIVATIVES
  	CALCULATE_DERIVATIVES {Logical}
  	Calculates also the derivatives of the integrals.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CHECK_ACCURACY
  	CHECK_ACCURACY {Logical}
  	Causes abortion when SHG and OS integrals differ more what's given by ACCURACY_LEVEL.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  M
  	M {Integer}
  	Exponent in integral (a|(r-Ra)^(2m)|b).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NAB_MIN
  	NAB_MIN {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

  TEST_COULOMB
  	TEST_COULOMB {Logical}
  	Calculates the integrals (a|1/r12|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_GAUSS
  	TEST_GAUSS {Logical}
  	Calculates the integrals (a|exp(omega*r12^2)|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_OVERLAP
  	TEST_OVERLAP {Logical}
  	Calculates the integrals (a|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_OVERLAP_ABA
  	TEST_OVERLAP_ABA {Logical}
  	Calculates the integrals (a|b|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_OVERLAP_ABB
  	TEST_OVERLAP_ABB {Logical}
  	Calculates the integrals (a|b|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_RA2M
  	TEST_RA2M {Logical}
  	Calculates the integrals (a|(r-Ra)^(2m)|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_VERF
  	TEST_VERF {Logical}
  	Calculates the integrals (a|erf(omega*r12)/r12|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_VERFC
  	TEST_VERFC {Logical}
  	Calculates the integrals (a|erfc(omega*r12)/r12|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEST_VGAUSS
  	TEST_VGAUSS {Logical}
  	Calculates the integrals (a|exp(omega*r12^2)/r12|b).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.