Skip to content

Commit

Permalink
Test wavefunction restart file functionality
Browse files Browse the repository at this point in the history
The CP2K regression tester should detect issues like #2679
  • Loading branch information
mkrack committed Mar 13, 2023
1 parent d1a8893 commit ea454b3
Show file tree
Hide file tree
Showing 4 changed files with 59 additions and 0 deletions.
Binary file not shown.
51 changes: 51 additions & 0 deletions tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp
Original file line number Diff line number Diff line change
@@ -0,0 +1,51 @@
&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
7 changes: 7 additions & 0 deletions tests/QS/regtest-wfn-restart/TEST_FILES
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
# 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
1 change: 1 addition & 0 deletions tests/TEST_DIRS
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
# 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
Expand Down

0 comments on commit ea454b3

Please sign in to comment.