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(git:b77b4be)
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(git:b77b4be)
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Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions. More...
Functions/Subroutines | |
| subroutine, public | kinetic (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. | |
Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions.
[a|T|b] = [a|-nabla**2/2|b]
| subroutine, public ai_kinetic::kinetic | ( | integer, intent(in) | la_max, |
| integer, intent(in) | la_min, | ||
| integer, intent(in) | npgfa, | ||
| real(kind=dp), dimension(:), intent(in) | rpgfa, | ||
| real(kind=dp), dimension(:), intent(in) | zeta, | ||
| integer, intent(in) | lb_max, | ||
| integer, intent(in) | lb_min, | ||
| integer, intent(in) | npgfb, | ||
| real(kind=dp), dimension(:), intent(in) | rpgfb, | ||
| real(kind=dp), dimension(:), intent(in) | zetb, | ||
| real(kind=dp), dimension(3), intent(in) | rab, | ||
| real(kind=dp), dimension(:, :), intent(inout), optional | kab, | ||
| real(kind=dp), dimension(:, :, :), intent(inout), optional | dab | ||
| ) |
Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions.
| la_max | Maximum L of basis on A |
| la_min | Minimum L of basis on A |
| npgfa | Number of primitive functions in set of basis on A |
| rpgfa | Range of functions on A (used for prescreening) |
| zeta | Exponents of basis on center A |
| lb_max | Maximum L of basis on A |
| lb_min | Minimum L of basis on A |
| npgfb | Number of primitive functions in set of basis on B |
| rpgfb | Range of functions on B (used for prescreening) |
| zetb | Exponents of basis on center B |
| rab | Distance vector between centers A and B |
| kab | Kinetic energy integrals, optional |
| dab | First derivatives of Kinetic energy integrals, optional |
Definition at line 59 of file ai_kinetic.F.
1.9.8