SHG_INTEGRALS_TEST

Parameters for testing the SHG 2-center integrals for different r12 operators. Test w.r.t. performance and accurarcy. [Edit on GitHub]

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

Type: logical
Default: F
Lone keyword: T

Description: Controls the activation the SHG integral test.

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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.

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ACCURACY_LEVEL

Type: real
Default: 1.00000000E-008

Description: Level of accuracy for comparison of SHG and OS integrals.

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CALCULATE_DERIVATIVES

Type: logical
Default: F
Lone keyword: T

Description: Calculates also the derivatives of the integrals.

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CHECK_ACCURACY

Type: logical
Default: T
Lone keyword: T

Description: Causes abortion when SHG and OS integrals differ more what’s given by ACCURACY_LEVEL.

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M

Type: integer
Default: 1

Description: Exponent in integral (a|(r-Ra)^(2m)|b).

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NAB_MIN

Type: integer
Default: 8

Description: Minimum number of atomic distances to consider.

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NREP

Type: integer
Default: 1

Description: Number of repeated calculation of each integral.

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TEST_COULOMB

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|1/r12|b).

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TEST_GAUSS

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|exp(omega*r12^2)|b).

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TEST_OVERLAP

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|b).

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TEST_OVERLAP_ABA

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|b|b).

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TEST_OVERLAP_ABB

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|b|b).

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TEST_RA2M

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|(r-Ra)^(2m)|b).

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TEST_VERF

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|erf(omega*r12)/r12|b).

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TEST_VERFC

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|erfc(omega*r12)/r12|b).

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TEST_VGAUSS

Type: logical
Default: F
Lone keyword: T

Description: Calculates the integrals (a|exp(omega*r12^2)/r12|b).

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