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tests: add sanity tests for libbqb and libvori

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since both libraries have self-checks which can be enabled, they act as
sanity checks despite that we don't check explicitly for any values

Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch>
This commit is contained in:
Martin Brehm 2020-12-08 09:53:56 +01:00 • committed by Tiziano Müller
parent b308320e5b
commit 909fc0d2a6
5 changed files with 175 additions and 0 deletions
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1
tests/LIBTEST/libbqb/TEST_FILES Normal file
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test_01.inp 0

85
tests/LIBTEST/libbqb/test_01.inp Normal file
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&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 15
EPS_SCF 1.0E-6
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-6
&END
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END RESTART
&END PRINT
&END SCF
&PRINT
&E_DENSITY_BQB
CHECK
FILENAME =out.bqb
&END E_DENSITY_BQB
&END PRINT
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
&END CELL
&COORD
O -2.05324 0.38067 -0.16312
H -1.33100 0.89052 0.28284
H -1.82503 -0.56850 0.00122
O 1.30380 0.61328 0.87127
H 1.45893 -0.19270 0.31516
H 1.53008 1.37137 0.27775
&END COORD
&KIND H
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT libbqb_test_01
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL

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tests/LIBTEST/libvori/TEST_FILES Normal file
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test_01.inp 0

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tests/LIBTEST/libvori/test_01.inp Normal file
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&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 15
EPS_SCF 1.0E-6
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-6
&END
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END RESTART
&END PRINT
&END SCF
&PRINT
&VORONOI
SANITY_CHECK
OUTPUT_EMP
REFINEMENT_FACTOR 1
&END VORONOI
&END PRINT
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
&END CELL
&COORD
O -2.05324 0.38067 -0.16312
H -1.33100 0.89052 0.28284
H -1.82503 -0.56850 0.00122
O 1.30380 0.61328 0.87127
H 1.45893 -0.19270 0.31516
H 1.53008 1.37137 0.27775
&END COORD
&KIND H
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT libvori_test_01
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL

2
tests/TEST_DIRS
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@ -160,6 +160,8 @@ QS/regtest-mp2-4 libint
QS/regtest-sym-3
QS/regtest-gpw-6-4
LIBTEST
LIBTEST/libvori libvori
LIBTEST/libbqb libbqb
Fist/regtest-5-vib mpiranks==1||mpiranks==2||mpiranks==4
QS/regtest-hfx-stress libint
QS/regtest-admm-1 libint