Documentation for module debug_os_integrals

Debugs Obara-Saika integral matrices

source: debug_os_integrals.F
Loading...

public Subroutines/Functions:

recursive test routines for integral (aa,bb)
recursive test routines for integral (a,b,c)
recursive test routines for integral (a,b)

SUBROUTINEoverlap_aabb_test(la_max1, la_min1, npgfa1, zeta1, la_max2, la_min2, npgfa2, zeta2, lb_max1, lb_min1, npgfb1, zetb1, lb_max2, lb_min2, npgfb2, zetb2, ra, rb, saabb, dmax)

recursive test routines for integral (aa,bb)

Arguments:
INTEGER,
INTENT(in)
:: la_max1 ...
INTEGER,
INTENT(in)
:: la_min1 ...
INTEGER,
INTENT(in)
:: npgfa1 ...
REAL(dp),
INTENT(in)
:: zeta1(:) ...
INTEGER,
INTENT(in)
:: la_max2 ...
INTEGER,
INTENT(in)
:: la_min2 ...
INTEGER,
INTENT(in)
:: npgfa2 ...
REAL(dp),
INTENT(in)
:: zeta2(:) ...
INTEGER,
INTENT(in)
:: lb_max1 ...
INTEGER,
INTENT(in)
:: lb_min1 ...
INTEGER,
INTENT(in)
:: npgfb1 ...
REAL(dp),
INTENT(in)
:: zetb1(:) ...
INTEGER,
INTENT(in)
:: lb_max2 ...
INTEGER,
INTENT(in)
:: lb_min2 ...
INTEGER,
INTENT(in)
:: npgfb2 ...
REAL(dp),
INTENT(in)
:: zetb2(:) ...
REAL(dp),
INTENT(in)
:: ra(3) ...
REAL(dp),
INTENT(in)
:: rb(3) ...
REAL(dp),
INTENT(in)
:: saabb(:,:,:,:) ...
REAL(dp),
INTENT(inout)
:: dmax ...

SUBROUTINEoverlap_abc_test(la_max, npgfa, zeta, la_min, lb_max, npgfb, zetb, lb_min, lc_max, npgfc, zetc, lc_min, ra, rb, rc, sabc, dmax)

recursive test routines for integral (a,b,c)

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: lb_max ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: lc_max ...
INTEGER,
INTENT(in)
:: npgfc ...
REAL(dp),
INTENT(in)
:: zetc(:) ...
INTEGER,
INTENT(in)
:: lc_min ...
REAL(dp),
INTENT(in)
:: ra(3) ...
REAL(dp),
INTENT(in)
:: rb(3) ...
REAL(dp),
INTENT(in)
:: rc(3) ...
REAL(dp),
INTENT(in)
:: sabc(:,:,:) ...
REAL(dp),
INTENT(inout)
:: dmax ...

SUBROUTINEoverlap_ab_test(la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, ra, rb, sab, dmax)

recursive test routines for integral (a,b)

Arguments:
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: npgfa ...
REAL(dp),
INTENT(in)
:: zeta(:) ...
INTEGER,
INTENT(in)
:: lb_max ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: npgfb ...
REAL(dp),
INTENT(in)
:: zetb(:) ...
REAL(dp),
INTENT(in)
:: ra(3) ...
REAL(dp),
INTENT(in)
:: rb(3) ...
REAL(dp),
INTENT(in)
:: sab(:,:) ...
REAL(dp),
INTENT(inout)
:: dmax ...