Test wavefunction restart file functionality

The CP2K regression tester should detect issues like #2679
This commit is contained in:
Matthias Krack 2023-03-13 17:02:11 +01:00
parent d1a8893d5c
commit ea454b3df0
4 changed files with 59 additions and 0 deletions

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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
&PRINT
&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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# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-wfn-restart
QS/regtest-dcdft-force libint libxc
QS/regtest-dcdft-stress libint libxc
QS/regtest-ec-stress libint libxc