(git:58e3e09)
semi_empirical_int3_utils.F File Reference

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Modules

module  semi_empirical_int3_utils
 Utilities for evaluating the residual part (1/r^3) of Integrals for semi-empiric methods.
 

Functions/Subroutines

real(kind=dp) function, public semi_empirical_int3_utils::ijkl_low_3 (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, itype, eval)
 Low level general driver for computing residual part of semi-empirical integrals <ij|kl> and their derivatives The residual part is the leading 1/r^3 term. More...
 
real(kind=dp) function, public semi_empirical_int3_utils::charg_int_3 (r, l1, l2, add)
 Evaluates the residual Interaction function between two point-charges The term evaluated is the 1/r^3 (for short range interactions) r - Distance r12 l1 - Quantum numbers for multipole of configuration 1 l2 - Quantum numbers for multipole of configuration 2 add - additive term. More...
 
real(kind=dp) function, public semi_empirical_int3_utils::coeff_int_3 (r, l1, l2, add)
 Evaluates the coefficient for the residual Interaction function between two point-charges l1 - Quantum numbers for multipole of configuration 1 l2 - Quantum numbers for multipole of configuration 2 add - additive term. More...
 
real(kind=dp) function, public semi_empirical_int3_utils::dcharg_int_3 (r, l1, l2, add)
 Derivatives of residual interaction function between two point-charges. More...