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87 lines
3.1 KiB
Plaintext
87 lines
3.1 KiB
Plaintext
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GCASdeloc GCASdeloc GCASdeloc GCASdeloc GCASdeloc
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-------------------------------------------------------------------
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Note: If you know GCAS, GCASdeloc is a simplified version, without
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reference to use of local orbitals
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Definition: merge the orbitals or several rasscf orbital files, to
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get average orbitals
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Method:
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Get Occupied, Active and Virtuals from several RasOrb files. Some of
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them appear more than once, as they were generated by different
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rasscf calculations. In that case they are almost identical.
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Step 1 Actives:
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Buils overlap matrix between actives, diagonalise. One gets almost
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integer eigenvalues. If ~1: the active was generated once. The
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eigenvector corresponds to the active orbital. If eigenvalue ~n (n>0)
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the state was present in n rasscf calculations. The eingenvector will
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result in an average vector of the n states. If eigenvalue ~0, the
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eigenvector should be eliminated, as it is the result or a linear
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dependency. there are n-1 eliminated vectors for a eigen value equal
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to n.
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Step 2 Once constructed the Active space, one must build the occupied and
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virtual spaces
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Occupied :
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It would be convenient to use the same method, but the number of
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cumulated occupied orbitals could be to large. it would be impossible
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to diagonalise
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Then:
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- take RasOrb file number 1
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- loop on orbitals
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- for occupied n, look for an equivalent in all other files
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if one equivalent is found, and if it corresponds to an active,
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forget the orbital
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- Otherwise, one has nf orbitals, where nf is the number of RasOrb files
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- Apply same method, as it was done for actives (overlap matrix,
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diagonalisation, get only eigenvalue equal to nf.
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Virtuelles : as for occupied
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Step 4 hierarchised orthogonalisation act, then occ+virt
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-------------------------------------------------------------------
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Input files: (on $WorkDir) :
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- Info et Mono files
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- RasOrb files
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Input files: (on $CurrDir)
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- rasin files (data files for rasscf calculations.
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Input data:
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1.
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&gcas prefix='...',nprint=..,symm= ,ninac= ,noac= ,nelac= /
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prefix : compulsory
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symm : needed on old molcas versions, if one wants a molden file.
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ninac,noac: number of doubly occupied, and active orbitals in each
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symmetry.
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nelac: number of active electrons.
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ninac,numac and nelac correspond to the final active space, once merged
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all active orbitals.
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2.
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&ras namelists, one for each RasOrb file
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&ras input= ,'rasorb= /
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input: name of rasscf input file (is on CurrDir!)
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rasorb: name of rasOrb file (is on WorkDir!)
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Output: sortie :- A RasOrb file with many actives ($Project.GCasOrb)
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Example of data:
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gcasdeloc << EOF
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&gcas prefix='Ni.',nprint=0,ninac=35,24,35,24,31,21,31,21,
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noac=1,0,1,0,1,0,1,0,nelac=6 /
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&ras input='rasin_357S',rasorb='Ni.RasOrb_357S' /
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&ras input='rasin_1357T',rasorb='Ni.RasOrb_1357T' /
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EOF
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