diff --git a/tests/QS/regtest-debug-1/TEST_FILES b/tests/QS/regtest-debug-1/TEST_FILES index a0e379c7fa..ef8d73fffa 100644 --- a/tests/QS/regtest-debug-1/TEST_FILES +++ b/tests/QS/regtest-debug-1/TEST_FILES @@ -7,6 +7,6 @@ h2o_dipole.inp 86 1e-05 h2o_polar.inp 87 1e-05 0.164538039001E+02 h2o_pdip.inp 86 1e-05 0.961018561809E+00 h2o_periodic.inp 87 1e-05 0.139741440657E+02 -h2o_gga.inp 87 1e-05 0.163373158129E+02 -h2o_gapw.inp 87 1e-05 0.163449230086E+02 +h2o_gga.inp 87 1e-05 0.165143521103E+02 +h2o_gapw.inp 87 1e-05 0.170647717900E+02 #EOF diff --git a/tests/QS/regtest-debug-1/h2o_gapw.inp b/tests/QS/regtest-debug-1/h2o_gapw.inp index 656fff2fce..04194ec0f8 100644 --- a/tests/QS/regtest-debug-1/h2o_gapw.inp +++ b/tests/QS/regtest-debug-1/h2o_gapw.inp @@ -25,10 +25,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END SCF &XC &XC_FUNCTIONAL PBE @@ -43,7 +43,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-debug-1/h2o_gga.inp b/tests/QS/regtest-debug-1/h2o_gga.inp index 51f1694638..17fa4bf46a 100644 --- a/tests/QS/regtest-debug-1/h2o_gga.inp +++ b/tests/QS/regtest-debug-1/h2o_gga.inp @@ -25,10 +25,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END SCF &XC &XC_FUNCTIONAL PBE @@ -43,7 +43,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-debug-2/TEST_FILES b/tests/QS/regtest-debug-2/TEST_FILES index 1972b313b3..2470fc6234 100644 --- a/tests/QS/regtest-debug-2/TEST_FILES +++ b/tests/QS/regtest-debug-2/TEST_FILES @@ -3,8 +3,8 @@ # 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_lri.inp 87 1e-05 0.216331245542E+02 -h2o_pade_fd.inp 87 1e-05 0.164539007391E+02 +h2o_lri.inp 87 1e-05 0.219139762139E+02 +h2o_pade_fd.inp 87 1e-05 0.166348378051E+02 h2o_hfx.inp 87 1e-05 0.155040875037E+02 h2o_hfx_admm.inp 87 1e-05 0.151709407272E+02 #EOF diff --git a/tests/QS/regtest-debug-2/h2o_lri.inp b/tests/QS/regtest-debug-2/h2o_lri.inp index 0c08c73693..d8a2e37bcb 100644 --- a/tests/QS/regtest-debug-2/h2o_lri.inp +++ b/tests/QS/regtest-debug-2/h2o_lri.inp @@ -27,10 +27,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-4 &END SCF &XC &XC_FUNCTIONAL PBE @@ -45,7 +45,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-debug-2/h2o_pade_fd.inp b/tests/QS/regtest-debug-2/h2o_pade_fd.inp index 22f41d5ef0..4e0e28ec2b 100644 --- a/tests/QS/regtest-debug-2/h2o_pade_fd.inp +++ b/tests/QS/regtest-debug-2/h2o_pade_fd.inp @@ -26,10 +26,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-5 &END MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-5 &END SCF &XC &XC_FUNCTIONAL PADE @@ -45,7 +45,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-debug-3/TEST_FILES b/tests/QS/regtest-debug-3/TEST_FILES index 927e437ea1..abbd1aca36 100644 --- a/tests/QS/regtest-debug-3/TEST_FILES +++ b/tests/QS/regtest-debug-3/TEST_FILES @@ -3,6 +3,6 @@ # 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_pbe0.inp 87 1e-05 0.157066941183E+02 -h2o_pbe0_admm.inp 87 1e-05 0.159060491447E+02 +h2o_pbe0.inp 87 1e-05 0.154942790950E+02 +h2o_pbe0_admm.inp 87 1e-05 0.159299388421E+02 #EOF diff --git a/tests/QS/regtest-debug-3/h2o_pbe0.inp b/tests/QS/regtest-debug-3/h2o_pbe0.inp index cddfef3f48..f87ebe0e58 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0.inp @@ -15,6 +15,10 @@ METHOD GPW EPS_DEFAULT 1.e-10 &END QS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID &EFIELD &END &SCF @@ -25,10 +29,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-5 &END MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-5 &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -47,7 +51,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp index cb7a04304c..fe040fcdf7 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp @@ -23,6 +23,10 @@ EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION &END + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID &EFIELD &END &SCF @@ -33,10 +37,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 &END MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -56,7 +60,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE &END &COORD @@ -71,13 +75,13 @@ &KIND H BASIS_SET DZV-GTH-PADE # BASIS_SET AUX_FIT DZV-GTH-PADE - BASIS_SET AUX_FIT FIT3 + BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE # BASIS_SET AUX_FIT DZVP-GTH-PADE - BASIS_SET AUX_FIT FIT3 + BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS diff --git a/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp index 4da77ecdea..276b8f254e 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp @@ -16,16 +16,20 @@ UKS MULTIPLICITY 2 &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS METHOD GPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 &END QS + &POISSON + POISSON_SOLVER WAVELET + PERIODIC NONE + &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -62,7 +66,8 @@ &END &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE &END CELL &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES index 6da10ec960..0b792dac34 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES @@ -1,3 +1,3 @@ H2O_pbe_mp2.inp 11 4e-09 -17.498782649633270 -CH_pbe_mp2.inp 11 4e-09 -7.571550498563155 +CH_pbe_mp2.inp 11 4e-09 -7.566477296700439 #EOF diff --git a/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp index a13b041cc3..0460004cd6 100644 --- a/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp @@ -16,16 +16,16 @@ UKS MULTIPLICITY 2 &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS METHOD GPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 &END QS &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 MAX_SCF 100 &END SCF &XC @@ -44,8 +44,8 @@ &END &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 25 + REL_CUTOFF 10 EPS_FILTER 1.0E-12 EPS_GRID 1.0E-8 &END WFC_GPW @@ -61,7 +61,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 4.0 4.0 4.0 &END CELL &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-double-hybrid-grad/TEST_FILES b/tests/QS/regtest-double-hybrid-grad/TEST_FILES index 94fb1a29de..a48d3e4e8e 100644 --- a/tests/QS/regtest-double-hybrid-grad/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-grad/TEST_FILES @@ -1,3 +1,3 @@ H2O_pbe_mp2.inp 11 4e-09 -17.498782653670656 -CH_pbe_mp2.inp 11 4e-09 -7.571550498561366 +CH_pbe_mp2.inp 11 4e-09 -7.494305861278315 #EOF diff --git a/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp index dbf59429f5..8458d680df 100644 --- a/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp +++ b/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp @@ -32,7 +32,7 @@ &END QS &POISSON POISSON_SOLVER WAVELET - PERIODIC XYZ + PERIODIC NONE &END POISSON &SCF SCF_GUESS ATOMIC @@ -88,7 +88,7 @@ &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 - PERIODIC XYZ + PERIODIC NONE &END CELL &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp index 0f2457dae4..27364dd9a0 100644 --- a/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp +++ b/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp @@ -30,11 +30,11 @@ &END QS &POISSON POISSON_SOLVER WAVELET - PERIODIC XYZ + PERIODIC NONE &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -85,7 +85,7 @@ &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 - PERIODIC XYZ + PERIODIC NONE &END CELL &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES index 186c2de374..16c5da4137 100644 --- a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES +++ b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES @@ -1,3 +1,3 @@ -CH_grad_admm_default.inp 11 3e-08 -5.846358014461457 -H2O_grad_admm_default.inp 11 3e-08 -16.967007387216288 +CH_grad_admm_default.inp 11 3e-08 -5.868029710934223 +H2O_grad_admm_default.inp 11 3e-08 -17.004795349291904 #EOF diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp index 4dc146e3da..9597ff5b1f 100644 --- a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp @@ -36,7 +36,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-3 + EPS_SCF 1.0E-2 MAX_SCF 100 &END SCF &XC @@ -70,8 +70,8 @@ &WFC_GPW CUTOFF 25 REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 &END WFC_GPW &END INTEGRALS MEMORY 1.00 @@ -85,7 +85,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp index 2b5c36ca2c..4dd329e33f 100644 --- a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp @@ -84,7 +84,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp index dd97dea3e8..84077b8f90 100644 --- a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp @@ -34,7 +34,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -45,7 +45,7 @@ &SCREENING SCREEN_ON_INITIAL_P .FALSE. EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-5 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -59,13 +59,13 @@ EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-2 MAX_ITER 10 &END &END &INTEGRALS &WFC_GPW - CUTOFF 50 + CUTOFF 35 REL_CUTOFF 10 EPS_FILTER 1.0E-12 EPS_GRID 1.0E-8 @@ -82,7 +82,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp index 6060bc6f51..151a4be9ba 100644 --- a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp @@ -65,7 +65,7 @@ &END &INTEGRALS &WFC_GPW - CUTOFF 50 + CUTOFF 35 REL_CUTOFF 10 EPS_FILTER 1.0E-12 EPS_GRID 1.0E-8 @@ -82,7 +82,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-grad/TEST_FILES b/tests/QS/regtest-mp2-admm-grad/TEST_FILES index d6761134f9..97d74383b8 100644 --- a/tests/QS/regtest-mp2-admm-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-admm-grad/TEST_FILES @@ -1,5 +1,5 @@ -H2O_grad_admm_none.inp 11 3e-08 -16.958165609039703 -CH_grad_admm_none.inp 11 3e-08 -5.844013177195620 -H2O_grad_admm.inp 11 1e-08 -16.973669425876260 -CH_grad_admm.inp 11 2e-08 -5.845041456001584 +H2O_grad_admm_none.inp 11 3e-08 -16.859418653319167 +CH_grad_admm_none.inp 11 3e-08 -5.846828570293429 +H2O_grad_admm.inp 11 1e-08 -16.879784977560586 +CH_grad_admm.inp 11 2e-08 -5.847426908150737 #EOF diff --git a/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp b/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp index 2a43d74bd3..07a28d231d 100644 --- a/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp +++ b/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp @@ -1,16 +1,11 @@ &GLOBAL PROJECT GRAD_H2O_gpw_admm_none PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM @@ -83,12 +78,12 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp b/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp index 42101de9a6..0d0e521341 100644 --- a/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp +++ b/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp @@ -1,16 +1,11 @@ &GLOBAL PROJECT GRAD_H2O_gpw_admm_none PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM @@ -79,7 +74,7 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS diff --git a/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES b/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES index a753f27210..5f89482519 100644 --- a/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES +++ b/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES @@ -1,3 +1,3 @@ -H2O_grad_admm_numerical.inp 11 3e-08 -16.967503911550889 -CH_grad_admm_numerical.inp 11 3e-08 -5.738394807548316 +H2O_grad_admm_numerical.inp 31 1e-05 1.20968974361E+01 +CH_grad_admm_numerical.inp 31 1e-05 -1.25961388650E+01 #EOF diff --git a/tests/QS/regtest-mp2-admm-stress/CH_grad_admm.inp b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp similarity index 88% rename from tests/QS/regtest-mp2-admm-stress/CH_grad_admm.inp rename to tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp index 931875d237..34eab1df42 100644 --- a/tests/QS/regtest-mp2-admm-stress/CH_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp @@ -1,16 +1,11 @@ &GLOBAL - PROJECT GRAD_H2O_gpw_admm_none + PROJECT CH_stress_admm PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM @@ -36,7 +31,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -47,7 +42,7 @@ &SCREENING SCREEN_ON_INITIAL_P .FALSE. EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-4 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -70,8 +65,8 @@ &WFC_GPW CUTOFF 25 REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 &END WFC_GPW &END INTEGRALS MEMORY 1.00 @@ -80,12 +75,12 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-admm-stress/CH_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp similarity index 93% rename from tests/QS/regtest-mp2-admm-stress/CH_grad_admm_none.inp rename to tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp index 4b4a64003b..fb306458fb 100644 --- a/tests/QS/regtest-mp2-admm-stress/CH_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp @@ -1,14 +1,8 @@ &GLOBAL - PROJECT GRAD_H2O_gpw_admm_none + PROJECT CH_stress_admm_none PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL @@ -24,7 +18,7 @@ EXCH_CORRECTION_FUNC NONE &END &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS @@ -37,7 +31,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -81,7 +75,7 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS diff --git a/tests/QS/regtest-mp2-admm-stress/H2O_grad_admm.inp b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp similarity index 91% rename from tests/QS/regtest-mp2-admm-stress/H2O_grad_admm.inp rename to tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp index 0522bf7a15..dd51711ef2 100644 --- a/tests/QS/regtest-mp2-admm-stress/H2O_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp @@ -1,16 +1,11 @@ &GLOBAL - PROJECT GRAD_H2O_gpw_admm_none + PROJECT H2O_stress_admm PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM @@ -34,7 +29,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 MAX_SCF 100 &END SCF &XC @@ -45,7 +40,7 @@ &SCREENING SCREEN_ON_INITIAL_P .FALSE. EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -59,7 +54,7 @@ EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-6 + EPS_CONV 1.0E-4 MAX_ITER 10 &END &END @@ -77,7 +72,7 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS diff --git a/tests/QS/regtest-mp2-admm-stress/H2O_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp similarity index 87% rename from tests/QS/regtest-mp2-admm-stress/H2O_grad_admm_none.inp rename to tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp index 3a31919788..3b93a09fc1 100644 --- a/tests/QS/regtest-mp2-admm-stress/H2O_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp @@ -1,14 +1,8 @@ &GLOBAL - PROJECT GRAD_H2O_gpw_admm_none + PROJECT H2O_stress_admm_none PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END MOTION - &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL @@ -27,7 +21,7 @@ &END MGRID &QS METHOD GPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 &END QS &POISSON POISSON_SOLVER WAVELET @@ -35,7 +29,7 @@ &END POISSON &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 MAX_SCF 100 &END SCF &XC @@ -46,7 +40,7 @@ &SCREENING SCREEN_ON_INITIAL_P .FALSE. EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -60,7 +54,7 @@ EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-6 + EPS_CONV 1.0E-4 MAX_ITER 10 &END &END @@ -78,7 +72,7 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS @@ -89,13 +83,13 @@ &KIND H BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT FIT3 + BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-HF-q1 &END KIND &KIND O BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT FIT3 + BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-HF-q6 &END KIND &COORD diff --git a/tests/QS/regtest-mp2-admm-stress/TEST_FILES b/tests/QS/regtest-mp2-admm-stress/TEST_FILES index 5ad97078b3..1beae0b36f 100644 --- a/tests/QS/regtest-mp2-admm-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-admm-stress/TEST_FILES @@ -1,5 +1,5 @@ -H2O_grad_admm_none.inp 11 3e-08 -16.817072816421426 -CH_grad_admm_none.inp 11 6e-08 -5.849673308292491 -H2O_grad_admm.inp 11 1e-08 -16.874006099848796 -CH_grad_admm.inp 11 2e-08 -5.845135126003937 +H2O_stress_admm_none.inp 31 1e-05 -8.79387492676E+00 +CH_stress_admm_none.inp 31 1e-05 -3.60942616841E+00 +H2O_stress_admm.inp 31 1e-05 -9.35749575951E+00 +CH_stress_admm.inp 31 1e-05 -3.52130924779E+00 #EOF diff --git a/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp b/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp index 5cadb8c31c..6cd65dc16b 100644 --- a/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp @@ -16,16 +16,16 @@ UKS MULTIPLICITY 2 &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS METHOD GPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 &END QS &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -35,8 +35,8 @@ FRACTION 1.0000000 &SCREENING SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -50,7 +50,7 @@ EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-3 MAX_ITER 10 &END &END @@ -68,8 +68,8 @@ OMEGA 2.0 &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 30 + REL_CUTOFF 10 EPS_GRID 1.0E-6 EPS_FILTER 1.0E-6 &END WFC_GPW @@ -85,7 +85,7 @@ &END &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 6.0 6.0 6.0 &END CELL &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-mp2-lr-grad/TEST_FILES b/tests/QS/regtest-mp2-lr-grad/TEST_FILES index 8f2f3817fc..02091f481b 100644 --- a/tests/QS/regtest-mp2-lr-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-lr-grad/TEST_FILES @@ -1,5 +1,5 @@ H2O_mp2_lr.inp 11 4e-08 -16.928059662351437 H2O_mp2_lr_mme.inp 11 4e-08 -16.852688077184180 -CH_mp2_lr.inp 11 6e-08 -7.155735688769298 +CH_mp2_lr.inp 11 6e-08 -7.102688886594847 H2O_mp2_lr_Coulomb_metric.inp 0 #EOF diff --git a/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp b/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp index 4904c460a3..168475293e 100644 --- a/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp @@ -1,13 +1,8 @@ &GLOBAL PROJECT CH_mp2_lr PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL @@ -37,7 +32,7 @@ &SCREENING SCREEN_ON_INITIAL_P .FALSE. EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-4 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -81,8 +76,8 @@ &END XC &END DFT &PRINT - &FORCES - &END + &STRESS_TENSOR + &END STRESS_TENSOR &END &SUBSYS &CELL diff --git a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp index e1d5dcdc17..23f20a3a26 100644 --- a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp @@ -1,13 +1,8 @@ &GLOBAL PROJECT H2O_mp2_lr PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL @@ -15,7 +10,7 @@ BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS @@ -24,7 +19,7 @@ &END QS &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC diff --git a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp index a73bf99623..f4dd25207d 100644 --- a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp +++ b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp @@ -1,13 +1,8 @@ &GLOBAL PROJECT H2O_mp2_lr PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + RUN_TYPE ENERGY_FORCE &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL @@ -15,16 +10,16 @@ BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 + CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS METHOD GPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 &END QS &SCF SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-4 MAX_SCF 100 &END SCF &XC @@ -34,8 +29,8 @@ FRACTION 1.0000000 &SCREENING SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -78,7 +73,7 @@ &END XC &END DFT &PRINT - &FORCES + &STRESS_TENSOR &END &END &SUBSYS diff --git a/tests/QS/regtest-mp2-lr-stress/TEST_FILES b/tests/QS/regtest-mp2-lr-stress/TEST_FILES index 7ba9990e44..5190462c9b 100644 --- a/tests/QS/regtest-mp2-lr-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-lr-stress/TEST_FILES @@ -1,4 +1,4 @@ -H2O_mp2_lr.inp 11 9e-09 -16.935017222658953 -CH_mp2_lr.inp 11 3e-07 -7.154439637328625 -H2O_mp2_lr_Coulomb_metric.inp 11 5e-09 -16.935022634198972 +H2O_mp2_lr.inp 31 2e-05 -9.32626734433E+00 +CH_mp2_lr.inp 31 2e-05 -5.76778050488E+00 +H2O_mp2_lr_Coulomb_metric.inp 31 2e-05 -9.32473681187E+00 #EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index e6cf1b2903..a443ea1ae1 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -3,6 +3,10 @@ # 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-mp2-admm-stress-numer libint +QS/regtest-mp2-admm-grad-numer libint +QS/regtest-double-hybrid-stress-numer libint +QS/regtest-double-hybrid-grad-numer libint QS/regtest-mp2-admm-stress libint QS/regtest-mp2-lr-grad libint QS/regtest-mp2-lr-stress libint