Next: 7.3 Read-only operations on
Up: 7 Reading and writing
Previous: 7.1.14 Reading redundancy group
Subroutine find_orb tries to find the best suitable starting orbitals for a
given wave function type.
c-----------------------------------------------------------------------
subroutine find_orb(nwf,nfil,ityp,idiff)
c-----------------------------------------------------------------------
implicit double precision (a-h,o-z)
Input:
- nwf, nfil
- Default record to be searched first. If nwf.gt.0, this MUST be used.
If nwf=0, last saved orbitals will be searched first.
If nfil.eq.0, files 2,3,1 are searched.
If nfil.lt.0, start search with abs(nfil).
- ityp
- Type of present calculation:
ityp=1: HF
ityp=2: RHF
ityp=3: MCSCF
ityp=4: UHF
ityp=5: CI or CCSD
Output:
- nwf,nfil
- Record found. If nothing found, nwf=0 is returned.
- idiff
- If idiff.gt.0, orbitals found are for different basis.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000