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20.5 Print options

PRINT,code1=value,code2=value,$\ldots$

Print options. Generally, the value determines how much intermediate information is printed. value=-1 means no print (default for all codes). In some of the cases listed below the specification of higher values will generate even more output than described. The equal signs and zeros may be omitted. All codes may be truncated to three characters. The following codes are allowed (max 7 per card):

ORBITALS:
print orbitals
JOP=0:
print operator list
JOP=1:
print coulomb operators in MO basis
JOP=2:
print coulomb operators in AO and MO basis
KOP:
as JOP for internal exchange operators
KCP=0:
print paging information for CIKEXT
KCP=1:
print external exchange operators in MO basis
KCP=2:
print operators in AO and MO basis
DM=0:
print paging information for CIDIMA
DM=1:
print density matrix in MO basis
DM=2:
print density matrix in AO and MO basis
FPP=0:
print energy denominators for pairs
FPP=1:
in addition, print diagonal coupling coefficients in orthogonal basis.
FPP=2:
print operators FPP
CP=0:
print update information for pairs in each iteration
CP=1:
print pair matrix updates (MO basis)
CP=2:
in addition print pair matrices (MO basis)
CP=3:
print CP in AO basis (in CIKEXT)
CI=0:
print convergence information for internal CI
CI=1:
print internal CI coefficients and external expansion coefficients
CS:
as CP for singles
CPS=0:
print paging information for CICPS
CPS=1:
print matrices CPS in MO basis
GPP=0:
print paging information for CIGPQ
GPP=1:
print matrices GP at exit of CIGPQ
GPS=0:
print paging information for CIGPS
GPS=1:
print vectors GS at exit CIGPS
GSP=1:
print matrices GP at exit CIGPS
GPI=0:
print paging information for CIGPI
GPI=1:
print total GP in orthogonal basis
GPI=2:
print matrices GP and TP
GIP=0:
print paging information for CIGIP
GIP=1:
print GI at exit CIGIP
GSS=0:
print paging information for CIGSS
GSS=1:
print vectors GS at exit CIGSS
GSI=0:
print paging information for CIGSI
GSI=1:
print GS at exit CIGSI
GIS=0:
print paging information for CIGIS
GIS=1:
print GI at exit CIGIS
GII:
print intermediate information in internal CI
DPQ:
print coupling coefficients $\alpha(P,Q)$
EPQ:
print coupling coefficients $\beta(P,Q)$
HPQ:
print coupling coefficients $\gamma(P,Q)$
DPI:
print coupling coefficients for pair-internal interactions
DSS:
not yet used
DSI:
not yet used
LOG:
At end of each iteration, write summary to log file. Delete at end of job if LOG=0
CC=0:
print address lists for coupling coefficients
CC=1:
print coupling coefficients
DEN=1:
print internal first order density
DEN=2:
print internal second order density
DEN=3:
print internal third order density
DEN=4:
print first, second and third order densities
GAM=1:
print first order transition densities
GAM=2:
print second order transition densities
GAM=3:
print first and second order transition densities
PAIRS=0:
print list of non redundant pairs
PAIRS=1:
print list of all pairs
CORE=0:
print summary of internal configurations ($N, N-1$ and $N-2$ electron)
CORE=1:
print internal configurations ($N, N-1, N-2$)
REF=0:
print summary of reference configurations
REF=1:
print reference configurations and their coefficients
PSPACE:
print p-space configurations
HII:
print diagonal elements for internals
HSS:
print diagonal elements for singles
SPQ:
various levels of intermediate information in pair orthogonalization routine.
TEST=0:
print information at each subroutine call
TEST=1:
print in addition information about I/O in LESW, SREIBW
TEST=2:
print also information about I/O in FREAD, FWRITE
CPU:
print analysis of CPU and I/O times
ALL:
print everything at given level (be careful!)


Next: 20.6 Examples Up: 20 THE CI PROGRAM Previous: 20.4 Miscellaneous thresholds   Contents   Index   PDF

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