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The following print options are for testing purposes.
EOMPRINT, key1=value1, key2=value2,...
where the following keywords key are possible:
- DAVIDSON=ipr
- Information about Davidson procedure:
ipr=1 print results of each "small diagonalization"
ipr=2 also print warning information about complex eigenvalues
ipr=3 also print hamiltonian and overlap matrix in trial space.
- DIAGONAL
- Information about configurations:
ipr=1 print the lowest approximate diagonal elements of the transformed hamiltonian
ipr=2 print orbital labels of important configurations
ipr=3 print all approximate diagonal elements
ipr=4 also print the long form of above.
- PSPACE
- Print information about the initial approximate hamiltonian:
ipr=2 print the approximate hamiltonian used to find the first approximation.
- HEFF
- Print information about effective Hamiltonian:
ipr=2 print columns of effective hamiltonian and overlap matrix in each iteration
- RESIDUUM
- Print information about residuum vectors:
ipr=-1 no print in iteration
ipr=0 print energy values + residuum norm (squared) for each iteration (default)
ipr=1 also print warning about complex eigenvalue
ipr=2 also print how many vectors are left
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000