From 6c59600c85ce37dfec8997f62ef657f813cabe3b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Wed, 8 Jun 2022 10:35:58 +0200 Subject: [PATCH] Speedup NEWTON-X regtests --- tests/QS/regtest-gpw-9/TEST_FILES | 2 +- tests/QS/regtest-gpw-9/h2o_NEWTONX.inp | 34 ++----------------- tests/QS/regtest-tddfpt-force/TEST_FILES | 2 +- .../h2o_tddfpt_newtonx.inp | 14 ++------ 4 files changed, 7 insertions(+), 45 deletions(-) diff --git a/tests/QS/regtest-gpw-9/TEST_FILES b/tests/QS/regtest-gpw-9/TEST_FILES index 6b0f02fc5d..529f0659a7 100644 --- a/tests/QS/regtest-gpw-9/TEST_FILES +++ b/tests/QS/regtest-gpw-9/TEST_FILES @@ -7,5 +7,5 @@ h2o_frozen_GRRM.inp 8 8.0E-06 # C2H4_SCINE.inp 1 1.0E-12 -13.137211552407610 h2o_SCINE.inp 8 8.0E-06 1465.672 -h2o_NEWTONX.inp 8 8.0E-06 1554.311 +h2o_NEWTONX.inp 8 8.0E-06 1447.380 #EOF diff --git a/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp b/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp index 9215c10236..8a2c5a8c62 100644 --- a/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp +++ b/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp @@ -8,37 +8,21 @@ METHOD Quickstep &DFT &QS - METHOD GPW + METHOD xTB &END QS &SCF - SCF_GUESS restart + SCF_GUESS MOPAC &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS &END OT &OUTER_SCF - MAX_SCF 900 + MAX_SCF 10 EPS_SCF 1.0E-8 &END OUTER_SCF MAX_SCF 10 EPS_SCF 1.0E-8 &END SCF - POTENTIAL_FILE_NAME POTENTIAL_UZH - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - &MGRID - CUTOFF 600 - REL_CUTOFF 60 - &END MGRID - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC &END DFT &SUBSYS &CELL @@ -54,19 +38,7 @@ &TOPOLOGY &CENTER_COORDINATES T &END - NATOMS 3 - CONNECTIVITY OFF &END TOPOLOGY - &KIND H - BASIS_SET AUX_FIT admm-dzp-q1 - BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1 - POTENTIAL GTH-PBE0-q1 - &END KIND - &KIND O - BASIS_SET AUX_FIT admm-dzp-q6 - BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6 - POTENTIAL GTH-PBE0-q6 - &END KIND &END SUBSYS &END FORCE_EVAL &VIBRATIONAL_ANALYSIS diff --git a/tests/QS/regtest-tddfpt-force/TEST_FILES b/tests/QS/regtest-tddfpt-force/TEST_FILES index dd3f0be664..47017b3b9a 100644 --- a/tests/QS/regtest-tddfpt-force/TEST_FILES +++ b/tests/QS/regtest-tddfpt-force/TEST_FILES @@ -15,6 +15,6 @@ h2o_f08.inp 1 1.0E-11 h2o_f09.inp 1 1.0E-11 -17.21975280565217 h2o_f10.inp 1 1.0E-11 -17.02954820220558 h2o_f10b.inp 1 1.0E-11 -17.08503047402411 -h2o_tddfpt_newtonx.inp 1 1.0E-11 -17.22181320160399 +h2o_tddfpt_newtonx.inp 1 1.0E-11 -17.22207883865284 h2o_statefollow.inp 1 1.0E-11 -17.23201551909958 #EOF diff --git a/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp b/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp index 5f453328c1..56193ecc69 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp @@ -32,13 +32,13 @@ STATE 1 &END EXCITED_STATES &SCF - SCF_GUESS restart + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS &END OT &OUTER_SCF - MAX_SCF 900 + MAX_SCF 10 EPS_SCF 1.0E-8 &END OUTER_SCF MAX_SCF 10 @@ -46,12 +46,6 @@ &END SCF POTENTIAL_FILE_NAME POTENTIAL_UZH BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - &MGRID - CUTOFF 600 - REL_CUTOFF 60 - &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET @@ -75,16 +69,12 @@ &TOPOLOGY &CENTER_COORDINATES T &END - NATOMS 3 - CONNECTIVITY OFF &END TOPOLOGY &KIND H - BASIS_SET AUX_FIT admm-dzp-q1 BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1 POTENTIAL GTH-PBE0-q1 &END KIND &KIND O - BASIS_SET AUX_FIT admm-dzp-q6 BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6 POTENTIAL GTH-PBE0-q6 &END KIND