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Test wavefunction restart file functionality
The CP2K regression tester should detect issues like #2679
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&GLOBAL | ||
PREFERRED_DIAG_LIBRARY ScaLAPACK | ||
PRINT_LEVEL low | ||
PROJECT H2O-wfn-restart-check | ||
RUN_TYPE energy | ||
&END GLOBAL | ||
|
||
&FORCE_EVAL | ||
METHOD Quickstep | ||
&DFT | ||
BASIS_SET_FILE_NAME BASIS_SET | ||
POTENTIAL_FILE_NAME POTENTIAL | ||
&MGRID | ||
CUTOFF 280 | ||
&END MGRID | ||
&QS | ||
EPS_DEFAULT 1.0E-10 | ||
&END QS | ||
&SCF | ||
EPS_SCF 1.0E-6 | ||
SCF_GUESS restart | ||
&RESTART | ||
BACKUP_COPIES 0 | ||
&END RESTART | ||
&END PRINT | ||
&END SCF | ||
&XC | ||
&XC_FUNCTIONAL Pade | ||
&END XC_FUNCTIONAL | ||
&END XC | ||
&END DFT | ||
&SUBSYS | ||
&CELL | ||
ABC 5.0 5.0 5.0 | ||
&END CELL | ||
&COORD | ||
O 0.000000 0.000000 -0.065587 | ||
H 0.000000 -0.757136 0.520545 | ||
H 0.000000 0.757136 0.520545 | ||
&END COORD | ||
&KIND H | ||
BASIS_SET DZV-GTH-PADE | ||
POTENTIAL GTH-PADE-q1 | ||
&END KIND | ||
&KIND O | ||
BASIS_SET DZVP-GTH-PADE | ||
POTENTIAL GTH-PADE-q6 | ||
&END KIND | ||
&END SUBSYS | ||
&END FORCE_EVAL |
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# runs are executed in the same order as in this file | ||
# the second field tells which test should be run in order to compare with the last available output | ||
# e.g. 0 means do not compare anything, running is enough | ||
# 1 compares the last total energy in the file | ||
# for details see cp2k/tools/do_regtest | ||
H2O-wfn-restart-check.inp 1 8e-14 -17.152160148865224 | ||
#EOF |
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