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: logical = F 

Lone keyword: T

Controls the activation the SHG integral 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]

ACCURACY_LEVEL: real = 1.00000000E-008 : Level of accuracy for comparison of SHG and OS integrals. [Edit on GitHub]

CALCULATE_DERIVATIVES: logical = F 

Lone keyword: T

Calculates also the derivatives of the integrals. [Edit on GitHub]

CHECK_ACCURACY: logical = T 

Lone keyword: T

Causes abortion when SHG and OS integrals differ more what’s given by ACCURACY_LEVEL. [Edit on GitHub]

M: integer = 1 : Exponent in integral (a|(r-Ra)^(2m)|b). [Edit on GitHub]

NAB_MIN: 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]

TEST_COULOMB: logical = F 

Lone keyword: T

Calculates the integrals (a|1/r12|b). [Edit on GitHub]

TEST_GAUSS: logical = F 

Lone keyword: T

Calculates the integrals (a|exp(omega*r12^2)|b). [Edit on GitHub]

TEST_OVERLAP: logical = F 

Lone keyword: T

Calculates the integrals (a|b). [Edit on GitHub]

TEST_OVERLAP_ABA: logical = F 

Lone keyword: T

Calculates the integrals (a|b|b). [Edit on GitHub]

TEST_OVERLAP_ABB: logical = F 

Lone keyword: T

Calculates the integrals (a|b|b). [Edit on GitHub]

TEST_RA2M: logical = F 

Lone keyword: T

Calculates the integrals (a|(r-Ra)^(2m)|b). [Edit on GitHub]

TEST_VERF: logical = F 

Lone keyword: T

Calculates the integrals (a|erf(omega*r12)/r12|b). [Edit on GitHub]

TEST_VERFC: logical = F 

Lone keyword: T

Calculates the integrals (a|erfc(omega*r12)/r12|b). [Edit on GitHub]

TEST_VGAUSS: logical = F 

Lone keyword: T

Calculates the integrals (a|exp(omega*r12^2)/r12|b). [Edit on GitHub]