From 909fc0d2a664be37f27fe570136fe9e34129eeac Mon Sep 17 00:00:00 2001 From: Martin Brehm Date: Tue, 8 Dec 2020 09:53:56 +0100 Subject: [PATCH] tests: add sanity tests for libbqb and libvori MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 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 --- tests/LIBTEST/libbqb/TEST_FILES | 1 + tests/LIBTEST/libbqb/test_01.inp | 85 ++++++++++++++++++++++++++++++ tests/LIBTEST/libvori/TEST_FILES | 1 + tests/LIBTEST/libvori/test_01.inp | 86 +++++++++++++++++++++++++++++++ tests/TEST_DIRS | 2 + 5 files changed, 175 insertions(+) create mode 100644 tests/LIBTEST/libbqb/TEST_FILES create mode 100644 tests/LIBTEST/libbqb/test_01.inp create mode 100644 tests/LIBTEST/libvori/TEST_FILES create mode 100644 tests/LIBTEST/libvori/test_01.inp diff --git a/tests/LIBTEST/libbqb/TEST_FILES b/tests/LIBTEST/libbqb/TEST_FILES new file mode 100644 index 0000000000..3063f3049b --- /dev/null +++ b/tests/LIBTEST/libbqb/TEST_FILES @@ -0,0 +1 @@ +test_01.inp 0 diff --git a/tests/LIBTEST/libbqb/test_01.inp b/tests/LIBTEST/libbqb/test_01.inp new file mode 100644 index 0000000000..03f5317f6a --- /dev/null +++ b/tests/LIBTEST/libbqb/test_01.inp @@ -0,0 +1,85 @@ +&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 diff --git a/tests/LIBTEST/libvori/TEST_FILES b/tests/LIBTEST/libvori/TEST_FILES new file mode 100644 index 0000000000..3063f3049b --- /dev/null +++ b/tests/LIBTEST/libvori/TEST_FILES @@ -0,0 +1 @@ +test_01.inp 0 diff --git a/tests/LIBTEST/libvori/test_01.inp b/tests/LIBTEST/libvori/test_01.inp new file mode 100644 index 0000000000..6a731db807 --- /dev/null +++ b/tests/LIBTEST/libvori/test_01.inp @@ -0,0 +1,86 @@ +&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 diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index bc83cd9e55..8b62cfd231 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -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