Documentation for module semi_empirical_int3_utils

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

source: semi_empirical_int3_utils.F
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public Subroutines/Functions:

FUNCTION
REAL(dp)
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
FUNCTION
REAL(dp)
coeff_int_3 (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
FUNCTION
REAL(dp)
dcharg_int_3 (r, l1, l2, add)
Derivatives of residual interaction function between two point-charges
FUNCTION
REAL(dp)
ijkl_low_3 (sepi, sepj, ij, kl, li, lj, lk, ll, ic, itype, eval)
Low level general driver for computing residual part of semi-empirical integrals and their derivatives The residual part is the leading 1/r^3 term

FUNCTIONcharg_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

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: r ...
INTEGER,
INTENT(in)
:: l1 ...
INTEGER,
INTENT(in)
:: l2 ...
REAL(dp),
INTENT(in)
:: add ...

FUNCTIONcoeff_int_3(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

Return Value ::
REAL(dp)
Arguments:
INTEGER,
INTENT(in)
:: l1 ...
INTEGER,
INTENT(in)
:: l2 ...
REAL(dp),
INTENT(in)
:: add ...

FUNCTIONdcharg_int_3(r, l1, l2, add)

Derivatives of residual interaction function between two point-charges

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: r ...
INTEGER,
INTENT(in)
:: l1 ...
INTEGER,
INTENT(in)
:: l2 ...
REAL(dp),
INTENT(in)
:: add ...

FUNCTIONijkl_low_3(sepi, sepj, ij, kl, li, lj, lk, ll, ic, itype, eval)

Low level general driver for computing residual part of semi-empirical integrals and their derivatives The residual part is the leading 1/r^3 term

Return Value ::
REAL(dp)
Arguments:
POINTER
:: sepi ...
POINTER
:: sepj ...
INTEGER,
INTENT(in)
:: ij ...
INTEGER,
INTENT(in)
:: kl ...
INTEGER,
INTENT(in)
:: li ...
INTEGER,
INTENT(in)
:: lj ...
INTEGER,
INTENT(in)
:: lk ...
INTEGER,
INTENT(in)
:: ll ...
INTEGER,
INTENT(in)
:: ic ...
INTEGER,
INTENT(in)
:: itype ...
REAL(dp)
:: eval ...