Documentation for module ao_util

All kind of helpfull little routines

source: ao_util.F
Loading...

public Subroutines/Functions:

FUNCTION
REAL(dp)
exp_radius (l, alpha, threshold, prefactor, epsin)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0
computes the radius of the Gaussian outside of which it is smaller than eps
FUNCTION
REAL(dp)
gaussint_sph (alpha, l)
...
The exponent of a primitive Gaussian function for a given radius and threshold is calculated.
FUNCTION
REAL(dp) PURE
trace_r_axb (a, lda, b, ldb, m, n)
...

FUNCTIONexp_radius(l, alpha, threshold, prefactor, epsin)

The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0

Return Value ::
REAL(dp)
Calculated radius of the Gaussian functio
Arguments:
INTEGER,
INTENT(in)
:: l Angular momentum quantum number l.
REAL(dp),
INTENT(in)
:: alpha Exponent of the primitive Gaussian function.
REAL(dp),
INTENT(in)
:: threshold Threshold for radius.
REAL(dp),
INTENT(in)
:: prefactor Prefactor of the Gaussian function (e.g. a contraction coefficient).
REAL(dp),
INTENT(in),
OPTIONAL
:: epsin Convergence criterion

FUNCTIONexp_radius_very_extended(la_min, la_max, lb_min, lb_max, pab, o1, o2, ra, rb, rp, zetp, eps, prefactor, cutoff, epsin)

computes the radius of the Gaussian outside of which it is smaller than eps

Return Value ::
REAL(dp)
Arguments:
INTEGER,
INTENT(in)
:: la_min ...
INTEGER,
INTENT(in)
:: la_max ...
INTEGER,
INTENT(in)
:: lb_min ...
INTEGER,
INTENT(in)
:: lb_max ...
REAL(dp),
OPTIONAL, POINTER
:: pab(:,:) ...
INTEGER,
OPTIONAL
:: o1 ...
INTEGER,
OPTIONAL
:: o2 ...
REAL(dp),
INTENT(in)
:: ra(3) ...
REAL(dp),
INTENT(in)
:: rb(3) ...
REAL(dp),
INTENT(in)
:: rp(3) ...
REAL(dp),
INTENT(in)
:: zetp ...
REAL(dp),
INTENT(in)
:: eps ...
REAL(dp),
INTENT(in)
:: prefactor ...
REAL(dp),
INTENT(in)
:: cutoff ...
REAL(dp),
OPTIONAL
:: epsin ...

FUNCTIONgaussint_sph(alpha, l)

...

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: alpha ...
INTEGER,
INTENT(in)
:: l ...

FUNCTIONgauss_exponent(l, radius, threshold, prefactor)

The exponent of a primitive Gaussian function for a given radius and threshold is calculated.

Return Value ::
REAL(dp)
Arguments:
INTEGER,
INTENT(in)
:: l ...
REAL(dp),
INTENT(in)
:: radius ...
REAL(dp),
INTENT(in)
:: threshold ...
REAL(dp),
INTENT(in)
:: prefactor ...

PURE FUNCTIONtrace_r_axb(a, lda, b, ldb, m, n)

...

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: a(lda,*) ...
INTEGER,
INTENT(in)
:: lda ...
REAL(dp),
INTENT(in)
:: b(ldb,*) ...
INTEGER,
INTENT(in)
:: ldb ...
INTEGER,
INTENT(in)
:: m ...
INTEGER,
INTENT(in)
:: n ...