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Test wavefunction restart file functionality
The CP2K regression tester should detect issues like #2679
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BIN
tests/QS/regtest-wfn-restart/H2O-wfn-restart-check-RESTART.wfn
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BIN
tests/QS/regtest-wfn-restart/H2O-wfn-restart-check-RESTART.wfn
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tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp
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tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp
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@ -0,0 +1,51 @@
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&GLOBAL
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PREFERRED_DIAG_LIBRARY ScaLAPACK
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PRINT_LEVEL low
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PROJECT H2O-wfn-restart-check
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RUN_TYPE energy
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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BASIS_SET_FILE_NAME BASIS_SET
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POTENTIAL_FILE_NAME POTENTIAL
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&MGRID
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CUTOFF 280
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-10
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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SCF_GUESS restart
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&PRINT
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&RESTART
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BACKUP_COPIES 0
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&END RESTART
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&END PRINT
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&END SCF
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&XC
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&XC_FUNCTIONAL Pade
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 5.0 5.0 5.0
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&END CELL
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&COORD
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O 0.000000 0.000000 -0.065587
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H 0.000000 -0.757136 0.520545
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H 0.000000 0.757136 0.520545
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&END COORD
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&KIND H
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BASIS_SET DZV-GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END KIND
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q6
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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7
tests/QS/regtest-wfn-restart/TEST_FILES
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7
tests/QS/regtest-wfn-restart/TEST_FILES
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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H2O-wfn-restart-check.inp 1 8e-14 -17.152160148865224
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#EOF
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@ -3,6 +3,7 @@
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# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
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# in case a new directory is added just add it at the top of the list..
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# the order will be regularly checked and modified...
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QS/regtest-wfn-restart
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QS/regtest-dcdft-force libint libxc
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QS/regtest-dcdft-stress libint libxc
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QS/regtest-ec-stress libint libxc
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