From 0ea91c6b73893ebcd66acc6836a089d1c601130e Mon Sep 17 00:00:00 2001 From: Frederick Stein Date: Thu, 19 Jan 2023 16:16:52 +0100 Subject: [PATCH] Accelerate more tests --- tests/QS/regtest-debug-7/TEST_FILES | 8 +-- .../{ch2o_gapw_t5.inp => h2o_gapw_t5.inp} | 26 ++++---- .../{ch2o_gapw_t6.inp => h2o_gapw_t6.inp} | 24 +++----- ...ch2o_gapw_xc_t5.inp => h2o_gapw_xc_t5.inp} | 24 +++----- ...t_pot.inp => H2_H4_pbe_pbe0_const_pot.inp} | 60 +++++++------------ tests/QS/regtest-embed/TEST_FILES | 2 +- 6 files changed, 56 insertions(+), 88 deletions(-) rename tests/QS/regtest-debug-7/{ch2o_gapw_t5.inp => h2o_gapw_t5.inp} (75%) rename tests/QS/regtest-debug-7/{ch2o_gapw_t6.inp => h2o_gapw_t6.inp} (77%) rename tests/QS/regtest-debug-7/{ch2o_gapw_xc_t5.inp => h2o_gapw_xc_t5.inp} (77%) rename tests/QS/regtest-embed/{H4_H8_pbe_pbe0_const_pot.inp => H2_H4_pbe_pbe0_const_pot.inp} (85%) diff --git a/tests/QS/regtest-debug-7/TEST_FILES b/tests/QS/regtest-debug-7/TEST_FILES index 11ea5fa00e..7c89f83319 100644 --- a/tests/QS/regtest-debug-7/TEST_FILES +++ b/tests/QS/regtest-debug-7/TEST_FILES @@ -7,13 +7,13 @@ ch2o_gapw_t1.inp 87 1e-05 ch2o_gapw_t2.inp 87 1e-05 0.523034637680E+02 ch2o_gapw_t3.inp 87 1e-05 0.514019909196E+02 ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02 -ch2o_gapw_t5.inp 87 1e-05 0.510993992202E+02 -ch2o_gapw_t6.inp 87 1e-05 0.560991029797E+02 +h2o_gapw_t5.inp 87 1e-05 0.107325591393E+02 +h2o_gapw_t6.inp 87 1e-05 0.154795414458E+02 h2o_gapw_t7.inp 87 1e-05 0.999033988860E+01 ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02 ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02 ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02 ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02 -ch2o_gapw_xc_t5.inp 87 1e-05 0.510955039506E+02 -h2o_gapw_xc_t6.inp 87 1e-05 0.993781535670E+01 +h2o_gapw_xc_t5.inp 87 1e-05 0.108004306906E+02 +h2o_gapw_xc_t6.inp 87 1e-05 0.993781535670E+01 #EOF diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t5.inp b/tests/QS/regtest-debug-7/h2o_gapw_t5.inp similarity index 75% rename from tests/QS/regtest-debug-7/ch2o_gapw_t5.inp rename to tests/QS/regtest-debug-7/h2o_gapw_t5.inp index a570b8e135..ffd0f2c752 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t5.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_t5.inp @@ -3,7 +3,7 @@ &PROPERTIES &LINRES PRECONDITIONER FULL_ALL - EPS 1.e-10 + EPS 1.e-5 &POLAR DO_RAMAN T PERIODIC_DIPOLE_OPERATOR F @@ -15,7 +15,7 @@ BASIS_SET_FILE_NAME BASIS_ADMM &QS METHOD GAPW - EPS_DEFAULT 1.e-14 + EPS_DEFAULT 1.e-10 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION @@ -24,7 +24,7 @@ EXCH_SCALING_MODEL NONE &END &MGRID - CUTOFF 200 + CUTOFF 100 REL_CUTOFF 40 &END MGRID &EFIELD @@ -37,10 +37,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -59,23 +59,17 @@ PERIODIC NONE &END &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O - BASIS_SET DZVP-GTH-PADE + BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT fit3 POTENTIAL GTH-PBE-q6 &END KIND - &KIND C - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q4 - &END KIND &KIND H - BASIS_SET DZVP-GTH-PADE + BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT fit3 POTENTIAL GTH-PBE-q1 &END KIND diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t6.inp b/tests/QS/regtest-debug-7/h2o_gapw_t6.inp similarity index 77% rename from tests/QS/regtest-debug-7/ch2o_gapw_t6.inp rename to tests/QS/regtest-debug-7/h2o_gapw_t6.inp index e5badbd9fe..03af7b9c48 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t6.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_t6.inp @@ -3,7 +3,7 @@ &PROPERTIES &LINRES PRECONDITIONER FULL_ALL - EPS 1.e-10 + EPS 1.e-5 &POLAR DO_RAMAN T PERIODIC_DIPOLE_OPERATOR F @@ -23,7 +23,7 @@ EXCH_SCALING_MODEL NONE &END &MGRID - CUTOFF 200 + CUTOFF 100 REL_CUTOFF 40 &END MGRID &EFIELD @@ -36,10 +36,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -58,23 +58,17 @@ PERIODIC NONE &END &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O - BASIS_SET 6-311Gxx - BASIS_SET AUX_FIT 3-21Gx - POTENTIAL ALL - &END KIND - &KIND C - BASIS_SET 6-311Gxx + BASIS_SET 6-31Gx BASIS_SET AUX_FIT 3-21Gx POTENTIAL ALL &END KIND &KIND H - BASIS_SET 6-311Gxx + BASIS_SET 6-31Gx BASIS_SET AUX_FIT 3-21Gx POTENTIAL ALL &END KIND diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t5.inp b/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp similarity index 77% rename from tests/QS/regtest-debug-7/ch2o_gapw_xc_t5.inp rename to tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp index 499264d7fb..e9bb8c4c50 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t5.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp @@ -3,7 +3,7 @@ &PROPERTIES &LINRES PRECONDITIONER FULL_ALL - EPS 1.e-10 + EPS 1.e-5 &POLAR DO_RAMAN T PERIODIC_DIPOLE_OPERATOR F @@ -24,7 +24,7 @@ EXCH_SCALING_MODEL NONE &END &MGRID - CUTOFF 200 + CUTOFF 100 REL_CUTOFF 40 &END MGRID &EFIELD @@ -37,10 +37,10 @@ &END &OUTER_SCF MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-5 &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -59,23 +59,17 @@ PERIODIC NONE &END &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O - BASIS_SET DZVP-GTH-PADE + BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT fit3 POTENTIAL GTH-PBE-q6 &END KIND - &KIND C - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q4 - &END KIND &KIND H - BASIS_SET DZVP-GTH-PADE + BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT fit3 POTENTIAL GTH-PBE-q1 &END KIND diff --git a/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp b/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp similarity index 85% rename from tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp rename to tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp index a84f34a782..b4c151585a 100644 --- a/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp +++ b/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp @@ -18,36 +18,36 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 4 + 1 2 &END &FRAGMENT 2 - 5 8 + 3 4 &END &FRAGMENT 3 - 1 8 + 1 4 &END &END &FORCE_EVAL 1 &FRAGMENT 1 - 1 4 + 1 2 MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 - 1 4 + 1 2 MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 - 1 8 + 1 4 MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 - 1 4 + 1 2 MAP 2 &END &END @@ -55,17 +55,17 @@ &END EMBED &SUBSYS &CELL - ABC [angstrom] 10.000 10.000 10.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q6 POTENTIAL GTH-HF-q6 @@ -73,12 +73,8 @@ &COORD H 6.7935 6.0 4.0 H 7.3225 6.0 4.0 -H 5.2065 6.0 4.0 -H 4.6775 6.0 4.0 H 6.2645 6.0 4.0 H 5.7355 6.0 4.0 -H 6.0 5.7355 7.42105263158 -H 6.0 6.2645 7.42105263158 &END &END SUBSYS &END FORCE_EVAL @@ -111,7 +107,7 @@ H 6.0 6.2645 7.42105263158 PRECONDITIONER FULL_ALL &END SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 100 &PRINT &RESTART OFF @@ -125,11 +121,11 @@ H 6.0 6.2645 7.42105263158 &END DFT &SUBSYS &CELL - ABC [angstrom] 10.000 10.000 10.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 POTENTIAL GTH-HF-q1 @@ -137,8 +133,6 @@ H 6.0 6.2645 7.42105263158 &COORD H 6.7935 6.0 4.0 H 7.3225 6.0 4.0 -H 5.2065 6.0 4.0 -H 4.6775 6.0 4.0 &END &END SUBSYS &END FORCE_EVAL @@ -172,7 +166,7 @@ H 4.6775 6.0 4.0 PRECONDITIONER FULL_ALL &END SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 100 &PRINT &RESTART OFF @@ -186,17 +180,17 @@ H 4.6775 6.0 4.0 &END DFT &SUBSYS &CELL - ABC [angstrom] 10.000 10.000 10.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q6 POTENTIAL GTH-HF-q6 @@ -204,8 +198,6 @@ H 4.6775 6.0 4.0 &COORD H 6.2645 6.0 4.0 H 5.7355 6.0 4.0 -H 6.0 5.7355 7.42105263158 -H 6.0 6.2645 7.42105263158 &END &END SUBSYS &END FORCE_EVAL @@ -252,7 +244,7 @@ H 6.0 6.2645 7.42105263158 PRECONDITIONER FULL_ALL &END SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 100 &PRINT &RESTART OFF @@ -266,23 +258,19 @@ H 6.0 6.2645 7.42105263158 &END DFT &SUBSYS &CELL - ABC [angstrom] 10.000 10.000 10.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ POTENTIAL GTH-HF-q1 &END KIND &COORD H 6.7935 6.0 4.0 H 7.3225 6.0 4.0 -H 5.2065 6.0 4.0 -H 4.6775 6.0 4.0 H 6.2645 6.0 4.0 H 5.7355 6.0 4.0 -H 6.0 5.7355 7.42105263158 -H 6.0 6.2645 7.42105263158 &END &END SUBSYS &END FORCE_EVAL @@ -316,7 +304,7 @@ H 6.0 6.2645 7.42105263158 PRECONDITIONER FULL_ALL &END SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 100 &PRINT &RESTART OFF @@ -343,11 +331,11 @@ H 6.0 6.2645 7.42105263158 &END DFT &SUBSYS &CELL - ABC [angstrom] 10.000 10.000 10.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZ + BASIS_SET cc-DZ BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 POTENTIAL GTH-HF-q1 @@ -355,8 +343,6 @@ H 6.0 6.2645 7.42105263158 &COORD H 6.2645 6.0 4.0 H 5.7355 6.0 4.0 -H 6.0 5.7355 7.42105263158 -H 6.0 6.2645 7.42105263158 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/TEST_FILES b/tests/QS/regtest-embed/TEST_FILES index 39b92f5231..f3eb9812f6 100644 --- a/tests/QS/regtest-embed/TEST_FILES +++ b/tests/QS/regtest-embed/TEST_FILES @@ -1,7 +1,7 @@ H2O_H2_pbe.inp 11 2e-9 -18.3216363855 H2O_H2_pbe_mp2.inp 11 1e-9 -18.3178512470 H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.361085684018075 -H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.97552180590 +H2_H4_pbe_pbe0_const_pot.inp 11 1e-9 -2.078428409941856 H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029723471 H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029723455 H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.05060718524