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
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Description: Controls the activation the SHG integral test. [Edit on GitHub]
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. [Edit on GitHub]
ACCURACY_LEVEL
Type: real
Default: 1.00000000E-008
Description: Level of accuracy for comparison of SHG and OS integrals. [Edit on GitHub]
CALCULATE_DERIVATIVES
Type: logical
Default: F
Lone keyword: T
Description: Calculates also the derivatives of the integrals. [Edit on GitHub]
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. [Edit on GitHub]
NAB_MIN
Type: integer
Default: 8
Description: Minimum number of atomic distances to consider. [Edit on GitHub]
NREP
Type: integer
Default: 1
Description: Number of repeated calculation of each integral. [Edit on GitHub]
TEST_COULOMB
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|1/r12|b). [Edit on GitHub]
TEST_GAUSS
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|exp(omega*r12^2)|b). [Edit on GitHub]
TEST_OVERLAP
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|b). [Edit on GitHub]
TEST_OVERLAP_ABA
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|b|b). [Edit on GitHub]
TEST_OVERLAP_ABB
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|b|b). [Edit on GitHub]
TEST_RA2M
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|(r-Ra)^(2m)|b). [Edit on GitHub]
TEST_VERF
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|erf(omega*r12)/r12|b). [Edit on GitHub]
TEST_VERFC
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|erfc(omega*r12)/r12|b). [Edit on GitHub]
TEST_VGAUSS
Type: logical
Default: F
Lone keyword: T
Description: Calculates the integrals (a|exp(omega*r12^2)/r12|b). [Edit on GitHub]