semi_empirical_int_debug.F File Reference

#include "./base/base_uses.f90"

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Functions/Subroutines
subroutine	check_rotmat_der (sepi, sepj, rjiv, ij_matrix, do_invert)
	Debug the derivatives of the the rotational matrices. More...
subroutine	rot_2el_2c_first_debug (sepi, sepj, rijv, se_int_control, se_taper, invert, ii, kk, v_d)
	Check Numerical Vs Analytical. More...
subroutine	check_dssss_nucint_ana (sepi, sepj, r, dssss, itype, se_int_control, se_taper)
	Check Numerical Vs Analytical ssss. More...
subroutine	check_dcore_nucint_ana (sepi, sepj, r, dcore, itype, se_int_control, se_taper)
	Check Numerical Vs Analytical core. More...
logical function	check_value (num, ana, minval, thrs)
	Low level comparison function between numberical and analytical values. More...
subroutine	check_drotnuc_ana (sepi, sepj, rijv, itype, se_int_control, se_taper, e1b, e2a, de1b, de2a)
	Check Numerical Vs Analytical. More...
subroutine	check_dcorecore_ana (sepi, sepj, rijv, itype, se_int_control, se_taper, enuc, denuc)
	Check Numerical Vs Analytical CORE-CORE. More...
subroutine	check_dterep_ana (sepi, sepj, r, ri, dri, se_int_control, se_taper, lgrad)
	Check Numerical Vs Analytical DTEREP_ANA. More...
subroutine	check_rotint_ana (sepi, sepj, rijv, w, dw, se_int_control, se_taper)
	Check Numerical Vs Analytical ROTINT_ANA. More...

Function/Subroutine Documentation

check_rotmat_der()

subroutine check_rotmat_der	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rjiv,
		type(rotmat_type), pointer	ij_matrix,
		logical, intent(in)	do_invert
	)

Debug the derivatives of the the rotational matrices.

Parameters

sepi	...
sepj	...
rjiv	...
ij_matrix	...
do_invert	...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 19 of file semi_empirical_int_debug.F.

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rot_2el_2c_first_debug()

subroutine rot_2el_2c_first_debug	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rijv,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		logical, intent(in)	invert,
		integer, intent(in)	ii,
		integer, intent(in)	kk,
		real(kind=dp), dimension(3, 45, 45), intent(in)	v_d
	)

Check Numerical Vs Analytical.

Parameters

sepi	...
sepj	...
rijv	...
se_int_control	...
se_taper	...
invert	...
ii	...
kk	...
v_d	...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 151 of file semi_empirical_int_debug.F.

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check_dssss_nucint_ana()

subroutine check_dssss_nucint_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	r,
		real(dp), intent(in)	dssss,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Check Numerical Vs Analytical ssss.

Parameters

sepi	...
sepj	...
r	...
dssss	...
itype	...
se_int_control	...
se_taper	...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 252 of file semi_empirical_int_debug.F.

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check_dcore_nucint_ana()

subroutine check_dcore_nucint_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	r,
		real(dp), dimension(10, 2), intent(in)	dcore,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Check Numerical Vs Analytical core.

Parameters

sepi	...
sepj	...
r	...
dcore	...
itype	...
se_int_control	...
se_taper	...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 304 of file semi_empirical_int_debug.F.

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check_value()

logical function check_value	(	real(kind=dp)	num,
		real(kind=dp)	ana,
		real(kind=dp)	minval,
		real(kind=dp)	thrs
	)

Low level comparison function between numberical and analytical values.

Parameters

num	...
ana	...
minval	...
thrs	...

Returns

...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 360 of file semi_empirical_int_debug.F.

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check_drotnuc_ana()

subroutine check_drotnuc_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		real(dp), dimension(45), intent(in), optional	e1b,
		real(dp), dimension(45), intent(in), optional	e2a,
		real(dp), dimension(3, 45), intent(in), optional	de1b,
		real(dp), dimension(3, 45), intent(in), optional	de2a
	)

Check Numerical Vs Analytical.

Parameters

sepi	...
sepj	...
rijv	...
itype	...
se_int_control	...
se_taper	...
e1b	...
e2a	...
de1b	...
de2a	...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 404 of file semi_empirical_int_debug.F.

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check_dcorecore_ana()

subroutine check_dcorecore_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		real(dp), intent(in), optional	enuc,
		real(dp), dimension(3), intent(in), optional	denuc
	)

Check Numerical Vs Analytical CORE-CORE.

Parameters

sepi	...
sepj	...
rijv	...
itype	...
se_int_control	...
se_taper	...
enuc	...
denuc	...

History

04.2007 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 509 of file semi_empirical_int_debug.F.

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check_dterep_ana()

subroutine check_dterep_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	r,
		real(dp), dimension(491), intent(in)	ri,
		real(dp), dimension(491), intent(in)	dri,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		logical, intent(in)	lgrad
	)

Check Numerical Vs Analytical DTEREP_ANA.

Parameters

sepi	...
sepj	...
r	...
ri	...
dri	...
se_int_control	...
se_taper	...
lgrad	...

History

04.2007 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 573 of file semi_empirical_int_debug.F.

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check_rotint_ana()

subroutine check_rotint_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), dimension(2025), intent(in), optional	w,
		real(dp), dimension(3, 2025), intent(in), optional	dw,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Check Numerical Vs Analytical ROTINT_ANA.

Parameters

sepi	...
sepj	...
rijv	...
w	...
dw	...
se_int_control	...
se_taper	...

History

04.2008 created [tlaino]

Author

Teodoro Laino - Zurich University

Note

Debug routine

Definition at line 643 of file semi_empirical_int_debug.F.

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