Next: 9.3 Specifying sorted integral
Up: 9 AO integral interface
Previous: 9.1 Computing AO integrals
logical function ao_integral_available ()
says whether or not sorted ao integrals are currently available.
subroutine ao_integral_status(new_basis,new_geometry,
> new_symmetry,new_charges)
returns detailed information about status of current AO integrals:
- new_basis=-1
- no basis set available
- new_basis=0
- basis unchanged since last integral evaluation
- new_basis=1
- basis changed since last integral evaluation
- new_geometry=-1
- no geometry or no integrals available
- new_geometry=0
- geometry unchanged since last integral evaluation
- new_geometry=1
- geometry or number of centers changed since last integral evaluation
- new_symmetry=-1
- no symmetry info or no integrals available
- new_symmetry=0
- symmetry unchanged since last integral evaluation
- new_symmetry=1
- symmetry or number of centers changed since last integral evaluation
- new_charges=-1
- no nuclear charges or no integrals available
- new_charges=0
- nuclear charges unchanged since last integral evaluation
- new_charges=1
- nuclear charges or number of centers changed since last integral evaluation
subroutine zmat_save
saves geometry and symmetry information for current integrals
subroutine basis_check(new_basis)
saves basis information for current integrals and updates basis records.
Output:
- new_basis=-1
- no integrals available
- new_basis=0
- basis unchanged since last integral evaluation
- new_basis=1
- basis changed since last integral evaluation
c-----------------------------------------------------------------------
subroutine ao_integral_reserve (n_integral,ifile,irec)
c-----------------------------------------------------------------------
ifile_aoint_
, irec_aoint
are set by default to 1, 1300
but can be changed any time after the first call to ao_integral_reserve
by responsible programmers.
Next: 9.3 Specifying sorted integral
Up: 9 AO integral interface
Previous: 9.1 Computing AO integrals
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000