From a1add34e4df771b873920931a88ca1e3bd3ed58e Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 26 Jan 2024 12:41:58 +0100 Subject: [PATCH] Accelerate slow tests; add debug tags in output --- src/cp2k_debug.F | 20 ++++++++++---------- tests/QS/regtest-debug-6/ch2o_dip44.inp | 10 +++++----- tests/QS/regtest-debug-6/ch2o_dip45.inp | 12 ++++++------ tests/QS/regtest-debug-6/ch2o_dip46.inp | 12 ++++++------ tests/QS/regtest-debug-6/ch2o_dip47.inp | 5 +++-- tests/QS/regtest-debug-6/ch2o_xc_dip44.inp | 10 +++++----- tests/QS/regtest-debug-6/ch2o_xc_dip45.inp | 12 ++++++------ tests/QS/regtest-debug-6/ch2o_xc_dip46.inp | 6 +++--- tests/QS/regtest-debug-6/ch2o_xc_dip47.inp | 9 +++++---- tests/QS/regtest-debug-6/h2o_check1.inp | 3 ++- tests/QS/regtest-debug-6/h2o_check2.inp | 3 ++- tests/QS/regtest-debug-6/h2o_dip40.inp | 8 ++++---- tests/QS/regtest-debug-6/h2o_dip41.inp | 8 ++++---- tests/QS/regtest-debug-6/h2o_dip42.inp | 9 ++++----- tests/QS/regtest-debug-6/h2o_dip43.inp | 6 +++--- tests/QS/regtest-debug-6/h2o_xc_dip40.inp | 8 ++++---- tests/QS/regtest-debug-6/h2o_xc_dip41.inp | 8 ++++---- tests/QS/regtest-debug-6/h2o_xc_dip42.inp | 8 ++++---- tests/QS/regtest-debug-6/h2o_xc_dip43.inp | 6 +++--- 19 files changed, 83 insertions(+), 80 deletions(-) diff --git a/src/cp2k_debug.F b/src/cp2k_debug.F index 212498a31c..8249d293d5 100644 --- a/src/cp2k_debug.F +++ b/src/cp2k_debug.F @@ -455,17 +455,17 @@ SUBROUTINE cp2k_debug_energy_and_forces(force_env) dd = dipole_moment(k) - dipole_numer(k) IF (ABS(dipole_moment(k)) > eps_no_error_check) THEN derr = 100._dp*dd/dipole_moment(k) - WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") & - ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd, derr + WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") & + "DEBUG|", ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd, derr ELSE derr = 0.0_dp - WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3)") & - ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd + WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,F16.8,T38,F16.8,T56,G12.3)") & + "DEBUG|", ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd END IF err(k) = derr ELSE - WRITE (UNIT=iw, FMT="(T13,A1,T21,A16,T38,F16.8)") & - ACHAR(119 + k), " skipped", dipole_moment(k) + WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,A16,T38,F16.8)") & + "DEBUG|", ACHAR(119 + k), " skipped", dipole_moment(k) END IF END DO WRITE (UNIT=iw, FMT="((T2,A))") & @@ -530,11 +530,11 @@ SUBROUTINE cp2k_debug_energy_and_forces(force_env) dd = polar_analytic(k, j) - polar_numeric(k, j) IF (ABS(polar_analytic(k, j)) > eps_no_error_check) THEN derr = 100._dp*dd/polar_analytic(k, j) - WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") & - ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd, derr + WRITE (UNIT=iw, FMT="(T2,A,T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") & + "DEBUG|", ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd, derr ELSE - WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3)") & - ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd + WRITE (UNIT=iw, FMT="(T2,A,T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3)") & + "DEBUG|", ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd END IF END DO END DO diff --git a/tests/QS/regtest-debug-6/ch2o_dip44.inp b/tests/QS/regtest-debug-6/ch2o_dip44.inp index a0280e6517..83c3a1eba1 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip44.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip44.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -37,11 +37,11 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC &OT @@ -50,7 +50,7 @@ STEPSIZE 0.1 &END OT &OUTER_SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 &END OUTER_SCF &END SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 EV_SHIFT 6.0 KERNEL sTDA MAX_ITER 50 diff --git a/tests/QS/regtest-debug-6/ch2o_dip45.inp b/tests/QS/regtest-debug-6/ch2o_dip45.inp index 989e89fe1c..f1738870a6 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip45.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip45.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -25,7 +25,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 250 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -38,11 +38,11 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC &OT @@ -51,7 +51,7 @@ STEPSIZE 0.1 &END OT &OUTER_SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 &END OUTER_SCF &END SCF @@ -62,7 +62,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/ch2o_dip46.inp b/tests/QS/regtest-debug-6/ch2o_dip46.inp index 8199641d58..2e08f74a4f 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip46.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip46.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -25,7 +25,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 250 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -38,11 +38,11 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC &OT @@ -51,7 +51,7 @@ STEPSIZE 0.1 &END OT &OUTER_SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 &END OUTER_SCF &END SCF @@ -62,7 +62,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/ch2o_dip47.inp b/tests/QS/regtest-debug-6/ch2o_dip47.inp index 99f6a52b04..4d815bf78b 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip47.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip47.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -45,6 +45,7 @@ &END MOMENTS &END PRINT &QS + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -68,7 +69,7 @@ &PROPERTIES &TDDFPT ADMM_KERNEL_CORRECTION_SYMMETRIC - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp index 1dfcaf5c8d..990f4d3c7c 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -37,11 +37,11 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC &OT @@ -50,7 +50,7 @@ STEPSIZE 0.1 &END OT &OUTER_SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 &END OUTER_SCF &END SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 EV_SHIFT 6.0 KERNEL sTDA MAX_ITER 50 diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp index cd24d5ed05..4fe597cbe1 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -25,7 +25,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 250 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -38,11 +38,11 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC &OT @@ -51,7 +51,7 @@ STEPSIZE 0.1 &END OT &OUTER_SCF - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-6 MAX_SCF 20 &END OUTER_SCF &END SCF @@ -62,7 +62,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp index 9b0d21af2c..1a34eb6930 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -38,7 +38,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-10 + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF @@ -62,7 +62,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-6 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp index 46654eb7c0..689aad648a 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -45,10 +45,11 @@ &END MOMENTS &END PRINT &QS + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-6 MAX_SCF 10 SCF_GUESS ATOMIC &OT @@ -56,7 +57,7 @@ PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF &END SCF @@ -68,7 +69,7 @@ &PROPERTIES &TDDFPT ADMM_KERNEL_CORRECTION_SYMMETRIC - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-6 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_check1.inp b/tests/QS/regtest-debug-6/h2o_check1.inp index 8f00e4b10f..0e5675743d 100644 --- a/tests/QS/regtest-debug-6/h2o_check1.inp +++ b/tests/QS/regtest-debug-6/h2o_check1.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT dipole RUN_TYPE DEBUG &END GLOBAL @@ -25,6 +25,7 @@ &END MOMENTS &END PRINT &QS + EPS_DEFAULT 1.0E-10 METHOD GPW &END QS &SCF diff --git a/tests/QS/regtest-debug-6/h2o_check2.inp b/tests/QS/regtest-debug-6/h2o_check2.inp index cdd8afc501..d6bdde5b5d 100644 --- a/tests/QS/regtest-debug-6/h2o_check2.inp +++ b/tests/QS/regtest-debug-6/h2o_check2.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT dipole RUN_TYPE DEBUG &END GLOBAL @@ -18,6 +18,7 @@ METHOD Quickstep &DFT &QS + EPS_DEFAULT 1.0E-10 METHOD GPW &END QS &SCF diff --git a/tests/QS/regtest-debug-6/h2o_dip40.inp b/tests/QS/regtest-debug-6/h2o_dip40.inp index 98718a1bd9..8fd491dfc6 100644 --- a/tests/QS/regtest-debug-6/h2o_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_dip40.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -24,7 +24,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 400 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 KERNEL NONE MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_dip41.inp b/tests/QS/regtest-debug-6/h2o_dip41.inp index 477665f2b8..65bd81e87d 100644 --- a/tests/QS/regtest-debug-6/h2o_dip41.inp +++ b/tests/QS/regtest-debug-6/h2o_dip41.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -24,7 +24,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 400 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-10 + CONVERGENCE [eV] 1.0E-7 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_dip42.inp b/tests/QS/regtest-debug-6/h2o_dip42.inp index 7e30c6c137..8931abefcb 100644 --- a/tests/QS/regtest-debug-6/h2o_dip42.inp +++ b/tests/QS/regtest-debug-6/h2o_dip42.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -26,8 +26,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 250 - REL_CUTOFF 60 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -40,7 +39,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -64,7 +63,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_dip43.inp b/tests/QS/regtest-debug-6/h2o_dip43.inp index 68add6b524..625d910da8 100644 --- a/tests/QS/regtest-debug-6/h2o_dip43.inp +++ b/tests/QS/regtest-debug-6/h2o_dip43.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 EV_SHIFT 6.0 KERNEL sTDA MAX_ITER 50 diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip40.inp b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp index 746821cc87..956487335b 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -24,7 +24,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 400 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 KERNEL NONE MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip41.inp b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp index 074f6d7544..28c012dbd8 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip41.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -24,7 +24,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 400 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW_XC &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-10 + CONVERGENCE [eV] 1.0E-7 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip42.inp b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp index 3dc03866cb..8c02380e33 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip42.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -26,7 +26,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 250 + CUTOFF 200 &END MGRID &POISSON PERIODIC NONE @@ -39,7 +39,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -63,7 +63,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 KERNEL FULL MAX_ITER 50 NSTATES 1 diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip43.inp b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp index 68add6b524..625d910da8 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip43.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp @@ -1,5 +1,5 @@ &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL medium PROJECT td_dipole RUN_TYPE DEBUG &END GLOBAL @@ -37,7 +37,7 @@ &END MOMENTS &END PRINT &QS - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.0E-10 METHOD GAPW &END QS &SCF @@ -61,7 +61,7 @@ &END DFT &PROPERTIES &TDDFPT - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0E-7 EV_SHIFT 6.0 KERNEL sTDA MAX_ITER 50