semi_empirical_int3_utils Module Reference

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

Functions/Subroutines
real(kind=dp) function, public	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.
real(kind=dp) function, public	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.
real(kind=dp) function, public	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.
real(kind=dp) function, public	dcharg_int_3 (r, l1, l2, add)
	Derivatives of residual interaction function between two point-charges.

Detailed Description

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

Author

Teodoro Laino (11.2008) [tlaino]

Function/Subroutine Documentation

ijkl_low_3()

real(kind=dp) function, public semi_empirical_int3_utils::ijkl_low_3	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), 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,
		real(kind=dp), intent(in)	r,
		integer, intent(in)	itype,
		procedure(eval_func)	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.

Parameters

sepi	...
sepj	...
ij	...
kl	...
li	...
lj	...
lk	...
ll	...
ic	...
r	...
itype	...
eval	...

Returns

...

Date

11.2008 [tlaino]

Author

Teodoro Laino [tlaino]

Definition at line 70 of file semi_empirical_int3_utils.F.

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charg_int_3()

real(kind=dp) function, public semi_empirical_int3_utils::charg_int_3	(	real(kind=dp), intent(in)	r,
		integer, intent(in)	l1,
		integer, intent(in)	l2,
		real(kind=dp), intent(in)	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.

Parameters

r	...
l1	...
l2	...
add	...

Returns

...

Date

11.2008 [tlaino]

Author

Teodoro Laino [tlaino]

Definition at line 145 of file semi_empirical_int3_utils.F.

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coeff_int_3()

real(kind=dp) function, public semi_empirical_int3_utils::coeff_int_3	(	real(kind=dp), intent(in)	r,
		integer, intent(in)	l1,
		integer, intent(in)	l2,
		real(kind=dp), intent(in)	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.

Parameters

r	...
l1	...
l2	...
add	...

Returns

...

Date

11.2008 [tlaino]

Author

Teodoro Laino [tlaino]

Definition at line 178 of file semi_empirical_int3_utils.F.

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dcharg_int_3()

real(kind=dp) function, public semi_empirical_int3_utils::dcharg_int_3	(	real(kind=dp), intent(in)	r,
		integer, intent(in)	l1,
		integer, intent(in)	l2,
		real(kind=dp), intent(in)	add
	)

Derivatives of residual interaction function between two point-charges.

   r    -  Distance r12
   l1   -  Quantum numbers for multipole of configuration 1
   l2   -  Quantum numbers for multipole of configuration 2
   add  -  additive term

Parameters

r	...
l1	...
l2	...
add	...

Returns

...

Date

11.2008 [tlaino]

Author

Teodoro Laino [tlaino]

Definition at line 214 of file semi_empirical_int3_utils.F.

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