Documentation for module ai_kinetic

Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions.

source: ai_kinetic.F
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public Subroutines/Functions:

Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions.

SUBROUTINEkinetic(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, kab, dab)

Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions.

Arguments:
INTEGER,
INTENT(in)
:: la_max Maximum L of basis on A
INTEGER,
INTENT(in)
:: la_min Minimum L of basis on A
INTEGER,
INTENT(in)
:: npgfa Number of primitive functions in set of basis on A
REAL(dp),
INTENT(in)
:: rpgfa(:) Range of functions on A (used for prescreening)
REAL(dp),
INTENT(in)
:: zeta(:) Exponents of basis on center A
INTEGER,
INTENT(in)
:: lb_max Maximum L of basis on A
INTEGER,
INTENT(in)
:: lb_min Minimum L of basis on A
INTEGER,
INTENT(in)
:: npgfb Number of primitive functions in set of basis on B
REAL(dp),
INTENT(in)
:: rpgfb(:) Range of functions on B (used for prescreening)
REAL(dp),
INTENT(in)
:: zetb(:) Exponents of basis on center B
REAL(dp),
INTENT(in)
:: rab(3) Distance vector between centers A and B
REAL(dp),
INTENT(inout),
OPTIONAL
:: kab(:,:) Kinetic energy integrals, optional
REAL(dp),
INTENT(inout),
OPTIONAL
:: dab(:,:,:) First derivatives of Kinetic energy integrals, optional