Documentation for module hfx_libint_wrapper

Interface to the Libint-Library or a c++ wrapper.

source: hfx_libint_wrapper.F
Loading...

public Subroutines/Functions:

...
SUBROUTINE
get_eris (n_d, n_c, n_b, n_a, lib, prim, p_work, a_mysize)
...
...
...
...
SUBROUTINE
terminate_libint (lib)
...

SUBROUTINEget_derivs(n_d, n_c, n_b, n_a, deriv, prim, work_forces, a_mysize)

...

Arguments:
INTEGER,
INTENT(in)
:: n_d ...
INTEGER,
INTENT(in)
:: n_c ...
INTEGER,
INTENT(in)
:: n_b ...
INTEGER,
INTENT(in)
:: n_a ...
TYPE(lib_deriv)
:: deriv ...
TYPE(prim_data),
TARGET
:: prim ...
REAL(dp)
:: work_forces(nco(n_a)*nco(n_b)*nco(n_c)*nco(n_d),12) ...
INTEGER
:: a_mysize(1) ...

SUBROUTINEget_eris(n_d, n_c, n_b, n_a, lib, prim, p_work, a_mysize)

...

Arguments:
INTEGER,
INTENT(in)
:: n_d ...
INTEGER,
INTENT(in)
:: n_c ...
INTEGER,
INTENT(in)
:: n_b ...
INTEGER,
INTENT(in)
:: n_a ...
TYPE(lib_int)
:: lib ...
TYPE(prim_data),
TARGET
:: prim ...
REAL(dp),
POINTER
:: p_work(:) ...
INTEGER
:: a_mysize(1) ...

SUBROUTINEinitialize_libderiv(deriv, max_am)

...

Arguments:
TYPE(lib_deriv)
:: deriv ...
INTEGER
:: max_am ...

SUBROUTINEinitialize_libint(lib, max_am)

...

Arguments:
TYPE(lib_int)
:: lib ...
INTEGER
:: max_am ...

SUBROUTINEterminate_libderiv(deriv)

...

Arguments:
TYPE(lib_deriv)
:: deriv ...

SUBROUTINEterminate_libint(lib)

...

Arguments:
TYPE(lib_int)
:: lib ...