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28.5 CHANGEVARS facility

The CHANGEVARS facility allows for a real-time dynamic adjustment of many of the parameters of the FCIQMC calculation. A file (which must be named CHANGEVARS) can be created in the working directory of the calculation, which contains one or more lines detailing changes to system parameters, as OPTION new_value (note no `='). Each updated option must be specified on a separate line. The options available via the CHANGEVARS interface are summarized in Table 14.


Table 14: Options available via CHANGEVARS interface
Option Allowed argument Short description
EXIT NONE Exit FCIQMC calculation (note: this can also separately
    exit from CALCMCSIZESPACE calculation
VARYSHIFT NONE Instantaneously leave fixed shift mode and
    enter variable shift
ZEROPROJE NONE Zero all averaged energy estimators
ITERATIONS INT See table 12
TIMESTEP REAL See table 12
TRUNCATE INT See table 12
    (note: must be increased from current value)
SHIFT REAL Instantaneously change value of shift
    (available in fixed and variable shift mode)
SHIFTDAMPING REAL See table 12
INTERVAL INT See table 12
CHANGEREF NONE Instantaneously change reference function
    to highest currently populated
INITIATOR_THRESH INT See table 12
SINGLESBIAS REAL See table 12
WRITEPOPSFILE NONE Instantaneously write out a restart file (POPSFILE)



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