diff --git a/src/aobasis/ao_util.F b/src/aobasis/ao_util.F index 8f33b85ff7..181da52df5 100644 --- a/src/aobasis/ao_util.F +++ b/src/aobasis/ao_util.F @@ -94,7 +94,6 @@ MODULE ao_util ! *** Public subroutines *** PUBLIC :: exp_radius, & - exp_radius_base, & exp_radius_very_extended, & gauss_exponent, & gaussint_sph, & @@ -135,74 +134,13 @@ CONTAINS END FUNCTION gauss_exponent -! ************************************************************************************************** -!> \brief The radius of a primitive Gaussian function for a given threshold is calculated. -!> g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0 -!> \param l Angular momentum quantum number l. -!> \param alpha Exponent of the primitive Gaussian function. -!> \param threshold Determines if g(r) is accepted to be zero. -!> \param prefactor Prefactor of the Gaussian function g(r). -!> \param rlow Optional lower bound of interval with t <= g(rlow). -!> \param maxiter Optional maximum number of iterations (HUGE if not present). -!> \return Calculated radius of the Gaussian function such that g(r) < threshold. -! ************************************************************************************************** - FUNCTION exp_radius_base(l, alpha, threshold, prefactor, rlow, maxiter) RESULT(radius) - INTEGER, INTENT(IN) :: l - REAL(KIND=dp), INTENT(IN) :: alpha, threshold, prefactor - REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: rlow - INTEGER, INTENT(INOUT), OPTIONAL :: maxiter - REAL(KIND=dp) :: radius - - CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius_base', & - routineP = moduleN//':'//routineN - INTEGER, PARAMETER :: prec_exp = sp - REAL(KIND=dp), PARAMETER :: scale_next = 2.0_dp, step = 1.0_dp - - INTEGER :: i, n - REAL(KIND=dp) :: a, d, g, r, t - - t = ABS(threshold) - d = ABS(prefactor) - a = ABS(alpha) - r = SQRT(0.5_dp*REAL(l, dp)/a) - - ! facilitate early exit - IF (PRESENT(rlow)) r = MAX(r, rlow) - - radius = r - g = d*EXP(REAL(-a*r*r, KIND=prec_exp))*r**l - IF (g .LT. t) THEN ! early exit - IF (PRESENT(maxiter)) maxiter = 0 - IF (PRESENT(rlow)) rlow = r - RETURN - ENDIF - - IF (PRESENT(maxiter)) THEN - n = maxiter - ELSE - n = HUGE(i) - ENDIF - - radius = r*scale_next + step - DO i = 1, n - g = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l - IF (g .LT. t) EXIT - r = radius; radius = radius*scale_next + step - ENDDO - - IF (PRESENT(maxiter)) maxiter = i - IF (PRESENT(rlow)) rlow = r - CPASSERT(radius .EQ. radius) ! NaN - - END FUNCTION exp_radius_base - ! ************************************************************************************************** !> \brief The radius of a primitive Gaussian function for a given threshold !> is calculated. !> g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0 !> \param l Angular momentum quantum number l. !> \param alpha Exponent of the primitive Gaussian function. -!> \param threshold Threshold for radius. +!> \param threshold Threshold for function g(r). !> \param prefactor Prefactor of the Gaussian function (e.g. a contraction !> coefficient). !> \param epsabs Absolute tolerance (radius) @@ -210,10 +148,13 @@ CONTAINS !> \param rlow Optional lower bound radius, e.g., when searching maximum radius !> \return Calculated radius of the Gaussian function !> \par Variables -!> - g : The function g(r). -!> - itermax: Maximum number of iterations. -!> - contract: 0.62 - Golden Section Search (GSS) -!> 0.50 - original approach (Bisection) +!> - g : function g(r) +!> - prec_exp: single/double precision exponential function +!> - itermax : Maximum number of iterations +!> - contract: Golden Section Search (GSS): [0.38, 0.62] +!> Equidistant sampling: [0.2, 0.4, 0.6, 0.8] +!> Bisection (original approach): [0.5] +!> Array size may trigger vectorization ! ************************************************************************************************** FUNCTION exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow) RESULT(radius) INTEGER, INTENT(IN) :: l @@ -223,13 +164,13 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius', routineP = moduleN//':'//routineN INTEGER, PARAMETER :: itermax = 5000, prec_exp = sp - REAL(KIND=dp), PARAMETER :: contract = 0.5_dp, cocntrct = 1.0_dp - contract, & - mineps = EPSILON(0.0_dp)*(1.0E-12_dp/2.22044604925031E-16_dp) + REAL(KIND=dp), PARAMETER :: contract(*) = (/0.38, 0.62/), & + mineps = 1.0E-12, next = 2.0, & + step = 1.0 - INTEGER :: iter, iterexit - REAL(KIND=dp) :: a, c, d, eps, g, r0, r1, rd, t - - CPASSERT(cocntrct .LE. contract) + INTEGER :: i, j + REAL(KIND=dp) :: a, d, dr, eps, r, rd, t + REAL(KIND=dp), DIMENSION(SIZE(contract)) :: g, s IF (l .LT. 0) THEN CPABORT("The angular momentum quantum number is negative") @@ -247,17 +188,28 @@ CONTAINS CPABORT("The requested threshold is zero") ENDIF - d = ABS(prefactor) - iter = itermax - r0 = 0.0_dp + radius = 0.0_dp + IF (PRESENT(rlow)) radius = rlow + IF (prefactor .EQ. 0.0_dp) RETURN - ! facilitate early exit - IF (PRESENT(rlow)) r0 = MAX(r0, rlow) + ! MAX: facilitate early exit + r = MAX(SQRT(0.5_dp*REAL(l, dp)/a), radius) - ! data-dependent iterations are only in exp_radius_base - r1 = exp_radius_base(l, a, t, d, rlow=r0, maxiter=iter) - CPASSERT(r1 .EQ. r1) ! NaN - radius = r1 + d = ABS(prefactor); g(1) = d + IF (l .NE. 0) THEN + g(1) = g(1)*EXP(REAL(-a*r*r, KIND=prec_exp))*r**l + END IF + ! original approach may return radius=0 + ! with g(r) != g(radius) + !radius = r + IF (g(1) .LT. t) RETURN ! early exit + + radius = r*next + step + DO i = 1, itermax + g(1) = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l + IF (g(1) .LT. t) EXIT + r = radius; radius = r*next + step + ENDDO ! consider absolute and relative accuracy (interval width) IF (PRESENT(epsabs)) THEN @@ -267,31 +219,28 @@ CONTAINS ELSE eps = HUGE(eps) ENDIF - IF (PRESENT(epsrel)) eps = MIN(eps, epsrel*r0) + IF (PRESENT(epsrel)) eps = MIN(eps, epsrel*r) - rd = r1 - r0; c = contract - iterexit = 0 ! enable contraction != 0.5 - DO iter = iter, itermax - IF (rd .LT. eps) EXIT ! finished contraction - radius = r0 + rd*c ! interval contraction - g = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l - ! orig. approach was exiting if g(r) < t OR rd < eps, - ! which likely never reached rd < eps - IF (g .LT. t) THEN - IF (0 .LT. iterexit) RETURN - r1 = radius ! interval [r0, radius) - c = contract - ELSE - IF (contract .NE. cocntrct) iterexit = iterexit + 1 - r0 = radius ! interval [radius, r1) - c = cocntrct - ENDIF - rd = r1 - r0 + dr = 0.0_dp + DO i = i + 1, itermax + rd = radius - r + ! check if finished or no further progress + IF ((rd .LT. eps) .OR. (rd .EQ. dr)) RETURN + s = r + rd*contract ! interval contraction + g = d*EXP(REAL(-a*s*s, KIND=prec_exp))*s**l + DO j = 1, SIZE(contract) + IF (g(j) .LT. t) THEN + radius = s(j) ! interval [r, sj) + EXIT + ELSE + r = s(j) ! interval [sj, radius) + ENDIF + ENDDO + dr = rd ENDDO - IF (iter .EQ. itermax) THEN + IF (i .GE. itermax) THEN CPABORT("Maximum number of iterations reached") ENDIF - radius = r1 END FUNCTION exp_radius diff --git a/tests/Pimd/regtest-1/TEST_FILES b/tests/Pimd/regtest-1/TEST_FILES index 4eaa2a0602..71a58ef5dc 100644 --- a/tests/Pimd/regtest-1/TEST_FILES +++ b/tests/Pimd/regtest-1/TEST_FILES @@ -3,8 +3,8 @@ # see regtest/TEST_FILES h2o_pint_fist_nose.inp 9 2e-14 1.0721132870718006E-002 h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002 -h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051069296 -h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082483935 +h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051037059 +h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082566628 h2o_pint_qs_nose_restart.inp 9 2e-09 -17.1295368929579 h2o_pint_exact_harm.inp 9 3e-14 2.8542777100474888E-003 h2o_pint_rpmd.inp 9 2e-14 1.1503487725277912E-002 diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index e298c5d420..80b3a23d6d 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -4,27 +4,27 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Ar-qmmm.inp 1 4e-12 -5.2387720527083701 -H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909 +Ar-qmmm.inp 1 4e-12 -5.23877205327694 +H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092184132 H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582 +H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.83342020737120 H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699 -H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879 -H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680 -H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.693619987880659 +H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982393304 +H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479548539 +H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328403041 +H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.69361998788292 H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382 H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 -H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399452 +H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399367 H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439 -H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277 +H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276 H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585 H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385 H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887 H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395 H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395 -H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134169 -H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620359779 +H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134874 +H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620361094 #EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 3ceeb10664..fdd994572c 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -4,27 +4,27 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C4H10-qmmm-gauss-0.inp 1 2E-14 -27.995411661351529 -C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935895865 -C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.564420375899999 -C4H10-qmmm-gauss-3.inp 1 6e-14 -16.286464662188639 -C4H10-qmmm-gauss-4.inp 1 3e-14 -14.206400996299481 -C4H10-qmmm-gauss-5.inp 1 4e-14 -14.2064009962995 -C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099629961 -C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856898772 -C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809075 -C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.781943551200001 -C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.418645194099994 -C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.430559483700002 -sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647492343 -sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898447501487 -sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101549498 +C4H10-qmmm-gauss-0.inp 1 2E-14 -27.99541166137045 +C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935897715 +C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760 +C4H10-qmmm-gauss-3.inp 1 6e-14 -16.28646466174783 +C4H10-qmmm-gauss-4.inp 1 3e-14 -14.20640099562936 +C4H10-qmmm-gauss-5.inp 1 4e-14 -14.20640099562948 +C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919 +C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856836989 +C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076 +C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.7819435511 +C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942 +C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836 +sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602648630161 +sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898448582240 +sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714102063817 constr.inp 7 7e-12 -28.231415141199999 # different parallel scheme -C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996 +C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099562919 # hbonds selective constraints on QM and MM subsystems -constr_hb_mm.inp 1 7e-14 -30.728315242426049 -constr_hb_qm.inp 1 8e-14 -30.55019251857215 +constr_hb_mm.inp 1 7e-14 -30.72831524249530 +constr_hb_qm.inp 1 8e-14 -30.55019251858206 #constraints -water_3_dist.inp 2 1.0E-14 -0.171314409831E+02 +water_3_dist.inp 2 1.0E-14 -0.171314409828E+02 #EOF diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index 181625fc0a..d574610516 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -4,14 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #Periodic calculation -crys_per_qmmm.inp 1 7e-12 -0.08375440731388 -crys_per_qmmm_anal.inp 1 4e-11 -0.033069372414310003 -crys_per_qmmm_spln.inp 1 3e-11 -0.033069366767330001 +crys_per_qmmm.inp 1 7e-12 -0.08375440741138 +crys_per_qmmm_anal.inp 1 4e-11 -0.03306937253896 +crys_per_qmmm_spln.inp 1 4e-11 -0.03306936689191 # none calculation + periodic -> switch off periodic -crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997 +crys_per_qmmm_none.inp 1 7e-12 -0.08375440741161 # check zero of the potential for charged QM systems -acn-qmmm-re.inp 1 1e-12 -14.78512402427952 +acn-qmmm-re.inp 1 1e-12 -14.78512402427952 # check a qm/mm nasty topology -acn-conn-1.inp 1 2e-10 -291.98859636945974 -wat_nacl.inp 11 8e-14 -16.691503876219247 +acn-conn-1.inp 1 2e-10 -291.98859134043812 +wat_nacl.inp 11 8e-14 -16.691503876246994 #EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index 167b5feda7..9136f9db2c 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ b/tests/QMMM/QS/regtest-image/TEST_FILES @@ -6,7 +6,7 @@ # QM/MM Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103 Cu-H2-qmmm-image-1-gpw.inp 1 4e-12 -1.11673069976103 -Cu-H2-qmmm-image-2.inp 1 4e-12 -1.1544043800683801 +Cu-H2-qmmm-image-2.inp 1 4e-12 -1.15440438005054 Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 -Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301 +Cu-H2-qmmm-image-4.inp 1 9e-14 -1.11520145054562 #EOF diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES index fa0e804eb8..8ccaaa18ff 100644 --- a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026096176 +C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026098060 #EOF diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index 66d088ff38..1ef1a9c01c 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ b/tests/QS/regtest-admm-1/TEST_FILES @@ -1,11 +1,11 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-BP-MO_DIAG.inp 1 1e-13 -7.36936246289037 -CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246289037 -CH3-BP-NONE.inp 1 5e-13 -7.36784986949225 -CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794173857 -CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636703817 +CH3-BP-MO_DIAG.inp 1 1e-13 -7.36936246287967 +CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246287966 +CH3-BP-NONE.inp 1 5e-13 -7.36784986947964 +CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794172732 +CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636702633 CH3-BP-NO_CORR_GAPW.inp 1 5e-13 -38.83705343348557 -H2O-admm-emd.inp 2 1.0E-14 -0.167643118100E+02 +H2O-admm-emd.inp 2 1.0E-14 -0.167643118101E+02 #EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index 4595ebf4cf..48cb9c4efb 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ b/tests/QS/regtest-admm-2/TEST_FILES @@ -1,8 +1,8 @@ -CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.36936246289037 -CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080372607 -CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246289037 -CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080372607 -CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057522174 -CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057522174 -CH4-BP-NONE.inp 1 2e-13 -8.07630758919864 +CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.36936246287966 +CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080371464 +CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246287966 +CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080371464 +CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057522753 +CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057522753 +CH4-BP-NONE.inp 1 2e-13 -8.07630758920436 #EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES index 3aba11df3e..5b7bce7c5d 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES +++ b/tests/QS/regtest-admm-3/TEST_FILES @@ -1,8 +1,8 @@ -CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.07712136197944 -CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057522174 -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105297 -CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522174 -CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105297 +CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.07712136198516 +CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057522753 +CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105874 +CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522754 +CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105874 H2+-BLOCKED-PURIFY-OFF.inp 1 3e-13 -0.45795647554813002 H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002 #EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index 9f729d30ad..a0d7de3966 100644 --- a/tests/QS/regtest-admm-4/TEST_FILES +++ b/tests/QS/regtest-admm-4/TEST_FILES @@ -1,7 +1,7 @@ H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13 -0.49553675525916002 -2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591 -2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.077112055408371 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591 +2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448825141 +2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.07711205541384 +2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448825141 MD-1.inp 1 2e-10 -8.0907001008828097 MD-2_OT.inp 1 1E-10 -8.0881569069021495 MD-2_no_OT.inp 1 2e-11 -8.0881759470416394 diff --git a/tests/QS/regtest-admm-dm/TEST_FILES b/tests/QS/regtest-admm-dm/TEST_FILES index a487b71fa5..b322d7a7be 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES +++ b/tests/QS/regtest-admm-dm/TEST_FILES @@ -1,11 +1,11 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-BP-McWeeny.inp 1 2e-13 -7.36936245524640 -CH3-BP-NONE_DM.inp 1 5e-13 -7.36784986949224 -CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787150205 -CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758919883 -CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364253 -2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.077034488245907 +CH3-BP-McWeeny.inp 1 2e-13 -7.36936245523571 +CH3-BP-NONE_DM.inp 1 5e-13 -7.36784986947964 +CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787149080 +CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758920456 +CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364825 +2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.07703448825141 H2+-BLOCKED-NONE_DM.inp 1 3e-13 -0.45795647554813002 #EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index 0ec1ce2222..90bf5dd945 100644 --- a/tests/QS/regtest-almo-1/TEST_FILES +++ b/tests/QS/regtest-almo-1/TEST_FILES @@ -1,8 +1,8 @@ -almo-x.inp 11 1e-11 -137.653122950466042 -almo-guess.inp 11 1e-11 -137.653042899732242 -almo-scf.inp 11 1e-11 -137.652214090101893 -almo-d.inp 11 9e-12 -85.963944795578215 -almo-fullx.inp 11 1e-12 -137.653899523844018 -almo-fullx-then-scf.inp 11 1e-12 -137.653043394022006 -almo-then-wannier.inp 11 1e-12 -137.653091052205639 +almo-x.inp 11 1e-11 -137.653122944336531 +almo-guess.inp 11 1e-11 -137.653042893416284 +almo-scf.inp 11 1e-11 -137.652214083887657 +almo-d.inp 11 9e-12 -85.963944793676802 +almo-fullx.inp 11 1e-12 -137.653899517158095 +almo-fullx-then-scf.inp 11 1e-12 -137.653043387277364 +almo-then-wannier.inp 11 1e-12 -137.653091045563713 #EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index 361c7a000d..e1398c91d2 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -1,10 +1,10 @@ -almo-fullx.inp 11 1e-11 -137.653869656252283 +almo-fullx.inp 11 1e-11 -137.653869649992146 almo-no-deloc.inp 11 9e-12 -137.557304848837759 s-almo-no-deloc.inp 11 2e-5 -376.101195076451177 s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495 FH-chain.inp 11 3e-10 -98.108319997143496 -ion-pair.inp 11 1e-13 -115.006279651037687 -LiF.inp 11 3e-12 -127.539319485162494 +ion-pair.inp 11 1e-13 -115.006279639496825 +LiF.inp 11 3e-12 -127.539319485641016 zero-electron-frag.inp 11 1e-08 -98.728605260047331 matrix-iterate.inp 11 1e-09 -127.379124535900814 #EOF diff --git a/tests/QS/regtest-almo-md/TEST_FILES b/tests/QS/regtest-almo-md/TEST_FILES index f93f4b50b7..62d766f8cc 100644 --- a/tests/QS/regtest-almo-md/TEST_FILES +++ b/tests/QS/regtest-almo-md/TEST_FILES @@ -1,7 +1,7 @@ -almo-md-full-scf.inp 11 1.e-12 -136.705845206653748 -almo-md-full-x-then-scf.inp 11 1.e-12 -136.986095053499298 -almo-md-no-aspc.inp 11 1.e-12 -136.473484271103160 -xalmo-scf-md.inp 11 1.e-12 -136.705599282831827 -almo-md.inp 11 1.e-12 -136.622582483306388 -almo-md-wannier.inp 11 1.e-12 -136.473478972490227 +almo-md-full-scf.inp 11 1.e-12 -136.705845207359971 +almo-md-full-x-then-scf.inp 11 1.e-12 -136.986095054991779 +almo-md-no-aspc.inp 11 1.e-12 -136.473484272129724 +xalmo-scf-md.inp 11 1.e-12 -136.705599283542284 +almo-md.inp 11 1.e-12 -136.622582484212415 +almo-md-wannier.inp 11 1.e-12 -136.473478973446618 #EOF diff --git a/tests/QS/regtest-as/TEST_FILES b/tests/QS/regtest-as/TEST_FILES index 22fb938fce..1e9b257343 100644 --- a/tests/QS/regtest-as/TEST_FILES +++ b/tests/QS/regtest-as/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -h2o.inp 1 1e-12 -17.12434837099559 +h2o.inp 1 1e-12 -17.12434837130648 be.inp 1 1e-12 -14.49107600944466 #EOF diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES index 979464c1d7..96fd91ea5b 100644 --- a/tests/QS/regtest-bs/TEST_FILES +++ b/tests/QS/regtest-bs/TEST_FILES @@ -4,9 +4,9 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests simmetry breaking in initialization for spin polarized systems -cu2cl6_m1_std.inp 1 2e-11 -183.77482833875405 -cu2cl6_m3_std.inp 1 8e-11 -169.43148337857346 +cu2cl6_m1_std.inp 1 2e-11 -183.77482833928417 +cu2cl6_m3_std.inp 1 8e-11 -169.43148332807669 cu2cl6_m1_clp6cud9.inp 1 5e-13 -183.98920658853234 -cu2cl6_m3_clp6cud9.inp 1 2e-10 -183.76051965991530 +cu2cl6_m3_clp6cud9.inp 1 5e-13 -183.76051965979829 o2.inp 1 5e-13 -31.67129696553070 #EOF diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES index 229ac927ad..433351895b 100644 --- a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES +++ b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES @@ -6,8 +6,8 @@ HeH-noconstraint.inp 1 2e-13 He+-noconstraint.inp 1 2e-13 -2.05007934458372 H-noconstraint.inp 1 4e-13 -0.45734465780293 # These tests use different constraint formalisms so their value differs (see outputted charges) -HeH-cdft-1.inp 71 3e-11 1.135281644085 +HeH-cdft-1.inp 71 3e-11 1.135281643193 HeH-cdft-2.inp 71 2e-11 1.681172869379 HeH-cdft-3.inp 71 8e-08 1.197176189824 -HeH-cdft-4.inp 71 2e-11 1.567706385953 +HeH-cdft-4.inp 71 2e-11 1.567706385507 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES index 84f82c3bbd..748c921ab5 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES @@ -3,7 +3,7 @@ # 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 -ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052093834 +ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052111456 # dftd2_t1.inp 33 1.0E-14 -0.00291071418172 dftd2_t2.inp 33 1.0E-14 -0.00000858060151 @@ -14,5 +14,5 @@ dftd3_t2.inp 33 1.0E-14 dftd3_t3.inp 33 1.0E-14 -0.00021588485204 # dftd3src1.inp 33 1.0E-14 -0.02610167828267 -dftd3src2.inp 33 1.0E-14 -0.01190472609911 +dftd3src2.inp 33 1.0E-14 -0.01190472610032 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES index d96e955800..f0e3de98b9 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES @@ -11,12 +11,12 @@ dftd3_t12.inp 33 1.0E-14 dftd3_t13.inp 33 1.0E-14 -0.00045037056834 dftd3_t14.inp 33 1.0E-14 -0.00022349123009 # -argon-vdW-DF1.inp 1 3e-13 -85.04054534686564 -argon-vdW-DF2.inp 1 2e-13 -85.20254545249301 -argon-vdW-DF-cx.inp 1 2e-13 -84.54205188160201 -argon-vdW-DF1-C09.inp 1 9e-14 -84.50117957597702 -argon-vdW-DF-optB88.inp 1 2e-13 -84.83650261171786 -argon-vdW-DF-optPBE.inp 1 2e-13 -84.83934531950288 -argon-vdW-DF2-b86r.inp 1 2e-13 -84.62927314670310 +argon-vdW-DF1.inp 1 3e-13 -85.04054534692069 +argon-vdW-DF2.inp 1 2e-13 -85.20254545254821 +argon-vdW-DF-cx.inp 1 2e-13 -84.54205188165714 +argon-vdW-DF1-C09.inp 1 9e-14 -84.50117957603226 +argon-vdW-DF-optB88.inp 1 2e-13 -84.83650261177308 +argon-vdW-DF-optPBE.inp 1 2e-13 -84.83934531955803 +argon-vdW-DF2-b86r.inp 1 2e-13 -84.62927314675835 argon-vdW-DF-cx0p.inp 1 2e-13 -42.30331559084088 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES index 4b8aaf7f44..adf1e86ed6 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES @@ -3,7 +3,7 @@ argon06.inp 1 4e-13 argon07.inp 1 5e-13 -85.02497817793046 argon08.inp 1 4e-13 -85.02306261370136 argon09.inp 1 4e-13 -85.02787775596470 -argon10.inp 1 3e-13 -85.02786470424022 +argon10.inp 1 3e-13 -85.02786470427115 argon11.inp 1 3e-13 -84.67837136853488 argon12.inp 1 1e-12 -84.67843111943694 argon13.inp 1 1e-06 -84.81673425573452 diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index c46476f2af..8931c00ded 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -5,12 +5,12 @@ H2_curvy-1.inp 11 1e-13 - H2_curvy-2.inp 11 2e-13 -27.808687287777051 H2_curvy-3.inp 11 1e-13 -27.808687287777047 H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839 -H2O-ewindow-01.inp 11 2e-13 -17.178459065017723 -H2O-dft-ecube.inp 11 1e-13 -51.496123150109 +H2O-ewindow-01.inp 11 2e-13 -17.178459065026125 +H2O-dft-ecube.inp 11 1e-13 -51.496123149381503 H2O-dipole.inp 39 1.0E-14 0.48621122999999999 -H2O-restart-write.inp 11 1e-13 -51.496123150109 -H2O-restart-read.inp 11 3e-13 -51.496123419141597 -H2O-restart-read-curvy.inp 11 2e-13 -51.496124074418276 +H2O-restart-write.inp 11 1e-13 -51.496123149381503 +H2O-restart-read.inp 11 3e-13 -51.496123418414186 +H2O-restart-read-curvy.inp 11 2e-13 -51.496124073690879 H2O-curvy-prop.inp 11 1e-13 -17.163926787927892 H2O-dftb-tc2-1.inp 11 1e-10 -65.156509353902877 H2O-dftb-tc2-2.inp 11 1e-13 -65.156509348964946 diff --git a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES index 0e7e30a05b..b319bec234 100644 --- a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES @@ -1,15 +1,15 @@ -H2O-dft-ls-DEFAULTS.inp 11 2e-13 -17.031737705902110 -H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705902110 -H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715849740 -H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702667684 -H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600341966 -H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706145986 -H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706145982 -H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706145982 -H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706145911 -H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706152430 -H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705902110 -H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705902103 -H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706145982 -H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706145982 +H2O-dft-ls-DEFAULTS.inp 11 2e-13 -17.031737705912356 +H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705912356 +H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715859993 +H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702677930 +H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600352223 +H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706156235 +H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706156235 +H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706156235 +H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706156161 +H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706162669 +H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705912356 +H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705912356 +H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706156235 +H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706156235 #EOF diff --git a/tests/QS/regtest-elpa-2/TEST_FILES b/tests/QS/regtest-elpa-2/TEST_FILES index 22da318004..89803c0b82 100644 --- a/tests/QS/regtest-elpa-2/TEST_FILES +++ b/tests/QS/regtest-elpa-2/TEST_FILES @@ -3,8 +3,8 @@ # see regtest/TEST_FILES # These test would crash in ELPA diagonalization with mpiranks={5,7,8,9,..} if # the matrix that is diagonalized is not redistributed to a smaller number of MPI tasks -H2O-elpa-redistribute.inp 11 2e-14 -16.973327967225579 +H2O-elpa-redistribute.inp 11 2e-14 -16.973327966484170 # Force redistribution onto 2 MPI processes (instead of 6 with 8 MPI tasks in this system) # This leads to slower diagonalization at least with the default heuristics -H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327967225579 +H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327966484170 #EOF diff --git a/tests/QS/regtest-elpa-qr/TEST_FILES b/tests/QS/regtest-elpa-qr/TEST_FILES index ac8a600f60..2346d9461a 100644 --- a/tests/QS/regtest-elpa-qr/TEST_FILES +++ b/tests/QS/regtest-elpa-qr/TEST_FILES @@ -2,9 +2,9 @@ # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES # -si128-elpa.inp 48 6e-12 0.24150048520189 -si128-elpa-qr.inp 48 6e-12 0.24150048520189 +si128-elpa.inp 48 6e-12 0.24150048519605 +si128-elpa-qr.inp 48 6e-12 0.24150048519605 # Disable block size checks for ELPA versions 201605 and more recent # Potentially unsafe but not for this system with the allowed mpiranks -si128-elpa-qr-unsafe.inp 48 6e-12 0.24150048520189 +si128-elpa-qr-unsafe.inp 48 6e-12 0.24150048519605 #EOF diff --git a/tests/QS/regtest-elpa/TEST_FILES b/tests/QS/regtest-elpa/TEST_FILES index 6a7aa15075..f94f357753 100644 --- a/tests/QS/regtest-elpa/TEST_FILES +++ b/tests/QS/regtest-elpa/TEST_FILES @@ -1,2 +1,2 @@ -H2O-6.inp 1 2e-14 -17.14603641577057 +H2O-6.inp 1 2e-14 -17.14603641519601 #EOF diff --git a/tests/QS/regtest-embed/TEST_FILES b/tests/QS/regtest-embed/TEST_FILES index 88a8c97d62..39b92f5231 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 -18.3610866706 -H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.9755218059 +H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.361085684018075 +H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.97552180590 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 diff --git a/tests/QS/regtest-fftw/TEST_FILES b/tests/QS/regtest-fftw/TEST_FILES index 60ead59eda..7c91c83f7a 100644 --- a/tests/QS/regtest-fftw/TEST_FILES +++ b/tests/QS/regtest-fftw/TEST_FILES @@ -1,2 +1,2 @@ -H2-big-1.inp 11 2e-13 -28.149134409271145 +H2-big-1.inp 11 2e-13 -28.149134408985869 #EOF diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index e35e23eb5e..30963f09b5 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -6,7 +6,7 @@ # tests GAPW GTH and ALL # High-spin restricted open Kohn-Sham Li-ROKS.inp 1 3e-14 -7.3389104099416302 -NO2-ROKS.inp 1 1.0E-14 -203.77833570931807 +NO2-ROKS.inp 1 1.0E-14 -203.77833570926944 # Level-shifting for ROKS C-levelshift.inp 1 3e-13 -37.446946584782182 # Check restart for nmo = 0 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index 3b1ce3448f..d32460ad96 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -17,8 +17,8 @@ Ne-BP.inp 1 3.0E-14 - # mixed GPW/FULL_GAPW run H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033 H2O_Onopaw.inp 1 2e-13 -17.10774257571033 -H2O_allnopaw.inp 1 1e-11 -16.14000416589933 -H2O_Hnopaw_pp.inp 1 2e-12 -14.67449624330570 +H2O_allnopaw.inp 1 1e-11 -16.14000416634191 +H2O_Hnopaw_pp.inp 1 2e-12 -14.67461500144429 H_hf_gapw_forcepaw.inp 1 4e-13 -0.42427650604842998 H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999 H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index ea561f5192..06945be769 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -4,14 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL -H2O-gapw-gth.inp 1 3e-14 -17.16034506414413 -H2O-gapw-all.inp 1 1.0E-14 -75.88129901176967 +H2O-gapw-gth.inp 1 3e-14 -17.16034506414043 +H2O-gapw-all.inp 1 1.0E-14 -75.88129901177527 H2O-gapw-all_localize.inp 23 4e-10 7.0288209649 H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 H2O-gapw-all_loc_list.inp 23 4e-10 6.9876037457000004 H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204 # test with presence of soft S -H2S-gapw.inp 1 3e-13 -11.26886317833357 +H2S-gapw.inp 1 3e-13 -11.26886317831731 # tests GAPW 6-311++G(3df,3pd) HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456 # tests GAPW 6-311++G(3df,3pd) and LSD @@ -22,9 +22,9 @@ H-gapw-all.inp 1 2e-13 -0 He2-all.inp 1 3e-13 -5.00398521082516 He2-all-md.inp 1 7e-10 -5.02915069972336 # new option : stride_xyz -H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414413 +H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414043 # localization with non orthorhombic cell -H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710714778 +H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711736 H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684 # TPSS functional @@ -33,9 +33,9 @@ Be_GAPW.inp 1 7e-13 Na_atom.inp 1 5e-13 -154.80563563671905 # h2o_dist.inp 1 3e-13 -17.10541211310302 -H2S-gapw-gop.inp 1 5e-13 -11.25667348897755 -H2S-gapw-ot.inp 1 1e-12 -11.03318649906995 -H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225810540 +H2S-gapw-gop.inp 1 5e-13 -11.25667348799467 +H2S-gapw-ot.inp 1 1e-12 -11.03318649928833 +H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225805304 # XRD total density output to file xrd.inp 0 # TEST GAPW meta functional (was buggy, now corrected) diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES index c3cae9363a..daa12ebe8e 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/TEST_FILES @@ -3,16 +3,16 @@ # 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 -Ar.inp 1 3e-13 -21.04944232945006 +Ar.inp 1 3e-13 -21.04944231395054 NO2_lsd.inp 1 5e-14 -41.80953286582599 #QS -Ar-2.inp 1 3e-13 -21.04944232945005 +Ar-2.inp 1 3e-13 -21.04944231395055 Ar-3.inp 1 1e-8 -21.04610861679239 H2O_tddfpt.inp 0 -H2O-tddfpt-saop.inp 1 1e-13 -17.25120086998612 +H2O-tddfpt-saop.inp 1 1e-13 -17.25120086999037 Ar-4.inp 1 4e-13 -21.02354170107187 Ar-5.inp 1 4e-13 -20.99356122928001 -pyridine.inp 1 2e-13 -57.88808976704693 +pyridine.inp 1 2e-13 -57.88808976772817 Ar-12.inp 1 2.0E-14 -20.98454527375586 # these should in fact have all 'identical' energies Ar-6.inp 1 2e-13 -63.10192148105194 @@ -23,13 +23,13 @@ Ar-9.inp 1 2e-13 Ar-10.inp 1 2e-13 -63.29916456439326 Ar-11.inp 1 2e-13 -63.29916456439327 # b97grimme and electronic kineitc energy -Ar-13.inp 1 8e-13 -21.198877719987479 +Ar-13.inp 1 8e-13 -21.19887770475340 # different pseudo style -K2.inp 1 8e-12 -0.37652979291129 +K2.inp 1 8e-12 -0.37652979317666 H2.inp 1 1.0E-14 -1.06345574964568 # printing of structure data -H2O-geoopt.inp 1 8e-14 -17.15265558939335 -H2O-fixed.inp 1 4e-14 -17.15247383311236 +H2O-geoopt.inp 1 8e-14 -17.15265559026891 +H2O-fixed.inp 1 4e-14 -17.15247383327702 h2o_dip_berry.inp 17 1.0E-14 2.91646301 h2o_dip_iso.inp 17 1.0E-14 2.88539751 #pre-processor @@ -37,33 +37,33 @@ H2-inpp.inp 0 # vdW correction vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172 # core_ppl on grid -core_pp_1.inp 1 8e-14 -17.06757316648271 -core_pp_2.inp 1 3e-14 -16.52445511117634 +core_pp_1.inp 1 8e-14 -17.06757316686475 +core_pp_2.inp 1 3e-14 -16.52445511182576 # vdW correction vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307 vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302 # finer xc grids Ar-fine-1.inp 1 4e-14 -21.10344502369165 # a basis none first kind -H2O-none.inp 1 3e-14 -17.64549062021283 +H2O-none.inp 1 3e-14 -17.64549062000253 # Test printing of sparse matrices without headers -H2O-noheader.inp 1 3e-14 -17.64549062021283 +H2O-noheader.inp 1 3e-14 -17.64549062000253 # extended pseudopotentials -h4.t1.inp 1 4e-14 -2.09271001057167 -h4.t2.inp 1 2e-13 -1.16908577342979 -h4.t3.inp 1 9e-14 -2.02728809228231 -h4.t4.inp 1 6e-14 2.2054533417672202 -h4.t5.inp 1 4e-14 -2.09271001057167 -h2.t1.inp 1 9e-14 -1.13667556231480 -h2.t2.inp 1 5e-14 -1.1366755623147999 +h4.t1.inp 1 4e-14 -2.09271001057907 +h4.t2.inp 1 2e-13 -1.16908577343929 +h4.t3.inp 1 9e-14 -2.02728809228922 +h4.t4.inp 1 6e-14 2.20545334174384 +h4.t5.inp 1 4e-14 -2.09271001057907 +h2.t1.inp 1 9e-14 -1.13667556232085 +h2.t2.inp 1 5e-14 -1.13667556232085 # EV93 xc functional -Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473727 -Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606993 -Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912686272 +Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473645 +Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606754 +Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912686047 Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054496680776 -Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904862 +Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904859 # debug -Ne_debug.inp 1 1e-13 -34.33457110264324 +Ne_debug.inp 1 1e-13 -34.33457110264323 # ghost md ghost_md.inp 1 1.0E-14 0 # diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES b/tests/QS/regtest-gpw-2-1/TEST_FILES index 5245f57cc2..854be5bb11 100644 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES @@ -7,13 +7,13 @@ H2-vib.inp 8 9e-06 3855.5249239999998 H2-vib_tc.inp 62 2e-05 -5.75148845 # test thermostats -H2O-2.inp 1 3e-14 -17.14619644954343 -H2O-3.inp 1 4e-14 -17.14553123459507 -H2O-4.inp 1 3e-14 -17.14677584574921 +H2O-2.inp 1 3e-14 -17.14619644944913 +H2O-3.inp 1 4e-14 -17.14553123442895 +H2O-4.inp 1 3e-14 -17.14677584577026 # core ham bug -ZrO.inp 1 5e-14 -62.20520122489687 +ZrO.inp 1 5e-14 -62.20520122490129 # new xc routines -Ar-12.inp 1 3e-13 -21.04251997602562 -Ar-13.inp 1 8e-13 -21.12624105476781 +Ar-12.inp 1 3e-13 -21.042519995759061 +Ar-13.inp 1 8e-13 -21.12624107439710 # Metadynamics and restart of metadynamics #EOF diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES b/tests/QS/regtest-gpw-2-2/TEST_FILES index 80ba03cb58..29cad6b059 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -1,17 +1,17 @@ -H2O-meta_kinds.inp 1 4e-14 -17.161666748413939 -H2O-meta.inp 1 2e-14 -17.16168353864566 -H2O-meta_res0.inp 1 4e-14 -17.16173774136254 -H2O-meta_res1.inp 1 3e-14 -17.16200759021088 -H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901 -H2O-meta_res3.inp 1 3e-14 -17.16211383661781 +H2O-meta_kinds.inp 1 4e-14 -17.16166674842984 +H2O-meta.inp 1 2e-14 -17.16168353866058 +H2O-meta_res0.inp 1 4e-14 -17.16173774136890 +H2O-meta_res1.inp 1 3e-14 -17.16200759021129 +H2O-meta_res2.inp 1 1.0E-14 -17.16019189141385 +H2O-meta_res3.inp 1 3e-14 -17.16211383662706 # tpss -H2O-tpss.inp 1 2e-13 -34.47564039699695 +H2O-tpss.inp 1 2e-13 -34.47564039700952 # tpss new input -H2O-tpss_new.inp 1 2e-13 -34.47564039699695 +H2O-tpss_new.inp 1 2e-13 -34.47564039700952 # farming farming.inp 0 #more checking on metadynamics RESTART -H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02 +H2O-meta_coord.inp 2 1.0E-14 -0.171568202245E+02 H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02 H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02 #dimer with nested IO iteration levels diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES index d937d6a5a3..00c839c98c 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES @@ -7,10 +7,10 @@ hcn_ts_fix_x.inp 63 1e-14 hcn_ts_fix_y.inp 64 1e-14 -0.0003000000 hcn_ts_fix_z.inp 65 1e-14 0.0000000000 # chain of two coordination numbers -hcn_md.inp 1 2e-14 -16.50121471893103 -hcn_meta_coord.inp 1 4e-14 -16.65113632018285 -hcn_meta_chaincoord.inp 1 7e-14 -16.64019903523853 -hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903523853 +hcn_md.inp 1 2e-14 -16.50121471895406 +hcn_meta_coord.inp 1 4e-14 -16.65113632013810 +hcn_meta_chaincoord.inp 1 7e-14 -16.64019903493714 +hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903493714 # Population colvar H2O_meta_pop.inp 1 5e-08 -17.155197480118499 # Metadynamics with langevin on COLVAR @@ -21,5 +21,5 @@ Au13ico_mtd.inp 1 5e-13 - Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79481882168199 Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606915975093 # tpss new input -H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035 +H2O-tpss_lsd.inp 1 3e-13 -34.34058398103720 #EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index 1e8e6fbd69..64fffd924f 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -11,58 +11,58 @@ He2H-.inp 1 3e-08 -0 H+-bloechl.inp 1 6e-11 0.018423285333850001 He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004 He2H-bloechl.inp 1 8e-12 -0.33998448719952001 -H2O-bloechl.inp 1 1e-13 -17.15579833554386 -H2O-bloechl-Spl.inp 1 4e-14 -17.15578542676137 -H2O-bloechl-restraint.inp 1 3e-12 -17.14839328290806 +H2O-bloechl.inp 1 1e-13 -17.15579833528768 +H2O-bloechl-Spl.inp 1 4e-14 -17.15578542650509 +H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115 # S**2 CN.inp 4 1.0E-14 0.751382 # testing of distributed rs grids -rsgrid-dist-1.inp 1 3e-11 -1.71460240870923 +rsgrid-dist-1.inp 1 3e-11 -1.71460241038275 #BSSE 2H2O_bsse.inp 5 1.0E-14 -0.000221 2H2O_bsse_r.inp 5 1.0E-14 -0.000221 # This file is created from the previous run.. #H2O-1_3.restart 5 -3H2O_bsse.inp 5 1.0E-14 -1.271064 -3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271064 +3H2O_bsse.inp 5 1.0E-14 -1.271011 +3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271011 OH-H2O-bsse.inp 5 1.0E-14 -0.112213 # Langevin dynamics -H2O-langevin-1.inp 1 1.0E-14 -17.14549194476885 -H2O-langevin-2.inp 1 1.0E-14 -17.14566019283229 +H2O-langevin-1.inp 1 1.0E-14 -17.14549194468292 +H2O-langevin-2.inp 1 1.0E-14 -17.14566019286764 #Ref grid -H2O-ref-1.inp 1 2e-14 -17.14023455321637 -H2O-ref-2.inp 1 3e-14 -17.14023455851630 +H2O-ref-1.inp 1 2e-14 -17.14023455320299 +H2O-ref-2.inp 1 3e-14 -17.14023455845739 # All-to-all single communication in parallel runs H2O-ata.inp 1 2e-08 -17.14619639410385 # Lowdin charges CN-lowdin.inp 41 1.0E-14 1.000000 # High-spin restricted open Kohn-Sham -H-ROKS.inp 1 4e-14 -0.47437344090952999 +H-ROKS.inp 1 4e-14 -0.47437344093798 N-ROKS.inp 1 2e-13 -9.72861898224368 -O2-ROKS.inp 1 1.0E-14 -31.86289250203134 +O2-ROKS.inp 1 1.0E-14 -31.86289250218324 # Onsager Model H+solv1.inp 1 3e-12 -0.10460403923644 -H2O-solv.inp 1 3e-13 -14.76967241572270 -H2O-solv2.inp 1 3e-13 -14.76967241572270 +H2O-solv.inp 1 3e-13 -14.76967241543246 +H2O-solv2.inp 1 3e-13 -14.76967241543246 #XC_FUN NONE -H2O-xc_none.inp 1 5e-14 -13.34544415952613 +H2O-xc_none.inp 1 5e-14 -13.34544293762806 # ghost atom dynamics dynamics.inp 1 8e-09 -15.53408184176079 # RESP charges CH3OH.inp 0 # distributed non-ortho grids -rsgrid-dist-2.inp 1 3e-14 -17.15330029002257 +rsgrid-dist-2.inp 1 3e-14 -17.15330028606829 # also write wavefunctions rsgrid-dist-3.inp 1 1e-13 -16.47649111001175 # ghost atom dynamics at high cutoff highlights problems dynamics-2.inp 1 2e-13 -17.19699427513456 -ghost_overlap.inp 1 7e-14 -17.10554013276377 -ghost_overlap_vdw.inp 1 7e-14 -17.10561530347107 +ghost_overlap.inp 1 7e-14 -17.10554013359490 +ghost_overlap_vdw.inp 1 7e-14 -17.10561530430219 # Population analyses NO2-mulliken.inp 41 1.0E-14 1.000000 NO2-lowdin.inp 41 1.0E-14 1.000000 # Test the new option relax_multiplicity -O2-UKS-GPW-relax_multip.inp 1 5.0E-14 -31.86509210039696 -H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069253470 -O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209564050 +O2-UKS-GPW-relax_multip.inp 1 5.0E-14 -31.86509210053504 +H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069242800 +O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209577858 #EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index e47487e903..be23ef9148 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -4,52 +4,52 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # isokinetic ensemble -H2O-5.inp 1 2e-14 -17.14546535885302 +H2O-5.inp 1 2e-14 -17.14546535886802 # the added_MOs keyword -H2O-6.inp 1 2e-14 -17.14603641577057 +H2O-6.inp 1 2e-14 -17.14603641519601 # tests BFGS and LBFGS and CG -H2-geo-1.inp 1 2e-11 -0.58531808516099 -H2-geo-2.inp 1 2e-14 -1.12365243716306 +H2-geo-1.inp 1 2e-11 -0.58531808517407002 +H2-geo-2.inp 1 2e-14 -1.12365243716354 H2-geo-3.inp 1 4e-14 -1.12364549811055 -H2-geo-4.inp 1 8e-13 -1.09108573590439 -H2-geo-5.inp 1 1E-11 -1.15154865141102 +H2-geo-4.inp 1 8e-13 -1.09108573600833 +H2-geo-5.inp 1 1E-11 -1.15154865139492 # some problems with CU -Cu.inp 1 5.0E-14 -64.51883502593090 +Cu.inp 1 5.0E-14 -64.51883502594850 # test derivatives and keywords H2O-debug-1.inp 1 3e-14 -8.12084591824419 -H2O-debug-2.inp 1 1.0E-14 -16.00183627256310 -H2O-debug-3.inp 1 4e-14 -15.74262975087415 -H2O-debug-4.inp 1 4e-14 -15.74262975087415 +H2O-debug-2.inp 1 1.0E-14 -16.00183627257292 +H2O-debug-3.inp 1 4e-14 -15.74262975093193 +H2O-debug-4.inp 1 4e-14 -15.74262975093193 H2O-debug-5.inp 86 4e-10 -0.535129866059 H2O-debug-6.inp 86 4e-10 -0.535125994114 H2O-debug-7.inp 1 4e-12 -34.01122049558151 # new colvar -C2H4-meta.inp 1 7e-14 -14.34735860769307 +C2H4-meta.inp 1 7e-14 -14.34735860769572 # improved atomic_kind -test-pdb.inp 1 3e-13 -115.77996962493103 +test-pdb.inp 1 3e-13 -115.77996962516318 # Spin density DDAP charges H2O+SC.inp 0 # spin restraint spin_restraint.inp 1 9e-11 -4.6386880246752602 #New grouping colvar -H2O-meta_g.inp 1 2e-14 -17.16168353864566 +H2O-meta_g.inp 1 2e-14 -17.16168353866058 #Colvar for hydronium -H2O-meta_hydro.inp 1 1e-13 -77.65379785712791 +H2O-meta_hydro.inp 1 1e-13 -77.65379785769734 #NPT ensemble with QS -H2O-7.inp 1 3e-14 -17.14737299477585 +H2O-7.inp 1 3e-14 -17.14737299451047 #test wavelet based poisson solver for different boundary conditions -H2O_wavelet_free.inp 1 1e-13 -16.594171446977342 -H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778 -H2O_wavelet_XZ.inp 1 3e-14 -16.58705134777258 +H2O_wavelet_free.inp 1 1e-13 -16.59417144640717 +H2O_wavelet_free2.inp 1 3e-14 -16.58217277110943 +H2O_wavelet_XZ.inp 1 3e-14 -16.58705134722980 #function to compute splined values - distributed grids NO2-EFG-1.inp 19 7e-09 0.2895206349779316 -H2O-8.inp 1 2e-13 -16.99998002341023 -H2O-9.inp 1 2e-13 -17.16151288983608 +H2O-8.inp 1 2e-13 -16.99998002342145 +H2O-9.inp 1 2e-13 -17.16151288984377 # a system with a very small (1x1) KS matrix H.inp 1 2e-13 -0.40345508311902 # one (ghost) atom has no basis set associated -basis_none_1.inp 1 3e-12 -17.10569678703742 -basis_none_2.inp 1 2e-12 -17.11076726662862 +basis_none_1.inp 1 3e-12 -17.10569678759877 +basis_none_2.inp 1 2e-12 -17.11076726695875 # cell opt with a restart cell-1.inp 7 1.0E-14 -21.0495583581 cell-2.inp 7 1.0E-14 -21.0496558677 @@ -59,18 +59,18 @@ He3_multi_ddapc.inp 1 3e-09 N.inp 1 2e-13 -9.66927782045851 N_notfixedMM.inp 1 2e-13 -9.66080047890004 #new diagonalization -h2o-otdiag.inp 1 8e-13 -17.099513470015619 -h2o-diag.inp 1 6e-14 -16.101057762203698 -h2o-diag-sub.inp 1 6e-14 -17.10796281400148 -h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079 +h2o-otdiag.inp 1 8e-13 -17.09951347030708 +h2o-diag.inp 1 6e-14 -16.10105776251690 +h2o-diag-sub.inp 1 6e-14 -17.10796281427774 +h2o-otdiag-lsd.inp 1 1E-13 -12.43939517338400 #external electrostatic field H2O-extpot.inp 11 2e-12 -17.140002715561561 H-extpot.inp 11 1e-12 0.367583149161544 -H2O-analytic_vee.inp 11 3e-12 -17.165089831978857 -H2O-read_cube.inp 11 3e-12 -17.165069594465521 +H2O-analytic_vee.inp 11 3e-12 -17.165089831918642 +H2O-read_cube.inp 11 3e-12 -17.165069594404645 # welltempered metadynamics -2H2O_meta_welltemp.inp 1 4e-14 -34.16302155141452 -ND3_meta_welltemp.inp 1 2e-14 -11.80921591725914 +2H2O_meta_welltemp.inp 1 4e-14 -34.16302155139748 +ND3_meta_welltemp.inp 1 2e-14 -11.80921591725154 # gapw + npt H2O-gapw.inp 1 3e-14 -17.138804316237351 #EOF diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES index 0d32b02342..84e7e78256 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ b/tests/QS/regtest-gpw-5/TEST_FILES @@ -4,27 +4,27 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # mixing procedures nr. 1 -si8_pmix.inp 1 7e-14 -31.292343006469419 -si8_kerker.inp 1 1e-13 -31.152242948509159 -si8_pulay.inp 1 1e-13 -31.160585460161109 -si8_broy.inp 1 7e-14 -31.148630076168342 -si8_pulay_md.inp 1 2e-14 -31.16148751725105 -si8_pulay_skip.inp 1 5e-14 -31.161454050888501 +si8_pmix.inp 1 7e-14 -31.29234300650718 +si8_kerker.inp 1 1e-13 -31.15224294859119 +si8_pulay.inp 1 1e-13 -31.16058546019718 +si8_broy.inp 1 7e-14 -31.14863007620936 +si8_pulay_md.inp 1 2e-14 -31.16148751713639 +si8_pulay_skip.inp 1 5e-14 -31.16145405092692 # cholesky methods -si8_pulay_reduce.inp 1 1e-13 -31.160585460160672 -si8_pulay_restore.inp 1 1e-13 -31.160585460161009 -si8_pulay_inverse.inp 1 1e-13 -31.160585460160981 -si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546015924 -si8_pulay_off.inp 1 5e-13 -33.01431207828869 +si8_pulay_reduce.inp 1 2e-13 -31.16058546019707 +si8_pulay_restore.inp 1 2e-13 -31.16058546019718 +si8_pulay_inverse.inp 1 1e-13 -31.16058546019690 +si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546019509 +si8_pulay_off.inp 1 5e-13 -33.01431207828869 # -si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239 -si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065 +si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296986724 +si8_pulay_mocubes.inp 1 5e-13 -31.16058546019718 # -si7c_kerker_test4.inp 1 5e-13 -32.89092890918074 -si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487108195 -si7c_pulay_gapw.inp 1 5e-13 -32.83710556023730 -si7c_broy_gapw.inp 1 5e-13 -32.76991775855248 -si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.83664474205771 -si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373736445 -si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168871438 +si7c_kerker_test4.inp 1 5e-13 -32.89092890929145 +si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487122836 +si7c_pulay_gapw.inp 1 5e-13 -32.83710556026517 +si7c_broy_gapw.inp 1 5e-13 -32.76991775845813 +si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.83664474208422 +si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373739007 +si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168873963 #EOF diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES index e2181533d2..5dd9346f50 100644 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES @@ -1,9 +1,9 @@ si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429 si8_noort_broy_wc_jacobi_ene2.inp 23 3e-09 46.988569892999998 si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001 -si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.1772143350 +si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.1771778293 # -si8_lsd_broy_stm.inp 1 2e-13 -30.92831595105484 -si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4657847675 -si8_lsd_broy_wc.inp 23 4e-09 2032.3804942081999 +si8_lsd_broy_stm.inp 1 2e-13 -30.92831595126394 +si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4655686718 +si8_lsd_broy_wc.inp 23 4e-09 2032.3788474873 #EOF diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES index 3dfd4a673b..53e92be07e 100644 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES @@ -1,6 +1,6 @@ -si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2148538213 -si8_lsd_broy_wc_list.inp 23 4e-10 992.1692768095 -si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475504585 +si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2137083255 +si8_lsd_broy_wc_list.inp 23 4e-10 992.1693045962 +si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475824044 si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499 # c8_kerker.inp 1 1e-13 -44.11857062837854 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index c7ca9eec3f..5cf89e519e 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -2,10 +2,10 @@ c8_kerker_gapw.inp 1 5e-14 # c8_broy.inp 1 2e-13 -43.77621008751571 c8_broy_gop.inp 1 9e-07 -44.221327896913358 -c8_broy_gapw.inp 1 2e-12 -41.317194609546730 +c8_broy_gapw.inp 1 4e-14 -41.31719460954863 c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212 # NLCC corrected pseudos with forces -Ne_nlcc_md.inp 1 5e-14 -70.15254024271441 +Ne_nlcc_md.inp 1 5e-14 -70.152540242702045 # diagonalization library c8_broy_elpa.inp 1 3e-12 -43.77621008751571 # NLCC corrected pseudos with forces for GAPW diff --git a/tests/QS/regtest-gpw-7/TEST_FILES b/tests/QS/regtest-gpw-7/TEST_FILES index f91d65b805..aa02f13e44 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ b/tests/QS/regtest-gpw-7/TEST_FILES @@ -1,11 +1,11 @@ # Krylov space refiniment -si8_pmix_otdiag.inp 1 7e-14 -30.94979216396094 +si8_pmix_otdiag.inp 1 7e-14 -30.949792164003490 si8_broy_kry.inp 1 2e-10 -31.065344498161199 si8_broy_kry_r.inp 1 4e-10 -31.065371268044029 #metadyn with min displacement H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928645E+02 -H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02 +H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041401E+02 # smearing and g-space mixing with LSD -si8_broy_lsd.inp 1 7e-14 -31.14863007675815 +si8_broy_lsd.inp 1 7e-14 -31.1486300767991900 md-01.inp 2 1.0E-10 -0.116386167908E+01 #EOF diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index 31cb893cac..94380235d8 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -1,20 +1,20 @@ # bugs in berry phase dipole bug_ai_moments.inp 39 1.0E-14 0.28412117 # -si8_broy_stm.inp 1 2e-13 -30.92831595105487 +si8_broy_stm.inp 1 2e-13 -30.92831595126399 si8_broy_wc.inp 23 2e-06 1902.3469570831001 si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001 -si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048901 +si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048799 # block Davidson diagonalization si8_broy_dav_t300.inp 1 3e-12 -30.971242893996461 -si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047999371 +si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047969130 si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031 -si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207092921 -si8_broy_std_md.inp 1 6e-14 -31.065487707041239 -si8_broy_dav_md.inp 1 2e-13 -31.072835506792411 -si8_broy_davsparse_md.inp 1 5e-14 -31.06607603272782 +si8_broy_dav_t300_lsd.inp 1 1e-13 -30.973002070972000 +si8_broy_std_md.inp 1 6e-14 -31.065487707035060 +si8_broy_dav_md.inp 1 2e-13 -31.072835506867970 +si8_broy_davsparse_md.inp 1 5e-14 -31.066076032740830 # -si8_broy_ch.inp 1 8e-14 -30.95911274380945 +si8_broy_ch.inp 1 8e-14 -30.959112743855130 # mao_1.inp 1 1e-10 -34.301686017820316 mao_2.inp 1 1e-10 -34.301686017820316 diff --git a/tests/QS/regtest-gpw-9/TEST_FILES b/tests/QS/regtest-gpw-9/TEST_FILES index 17207380b7..c81f810e48 100644 --- a/tests/QS/regtest-gpw-9/TEST_FILES +++ b/tests/QS/regtest-gpw-9/TEST_FILES @@ -1,10 +1,10 @@ # nlcc-mix.inp 1 1.0E-12 -18.109625525665670 -C2H4_GRRM.inp 1 1.0E-12 -13.924538806910600 +C2H4_GRRM.inp 1 1.0E-12 -13.924538806947320 h2o_GRRM.inp 8 8.0E-06 1465.672 -C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806910600 +C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806947320 h2o_frozen_GRRM.inp 8 8.0E-06 872.278 # -C2H4_SCINE.inp 1 1.0E-12 -13.137211552379020 +C2H4_SCINE.inp 1 1.0E-12 -13.137211552407610 h2o_SCINE.inp 8 8.0E-06 1465.672 #EOF diff --git a/tests/QS/regtest-hfx-2/TEST_FILES b/tests/QS/regtest-hfx-2/TEST_FILES index fbc772f17c..ec5136883d 100644 --- a/tests/QS/regtest-hfx-2/TEST_FILES +++ b/tests/QS/regtest-hfx-2/TEST_FILES @@ -1,10 +1,10 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -H2O-c.inp 1 8.0E-14 -16.68704759380189 -H2O-sl.inp 1 8.0E-14 -16.68704759380181 -H2O-lsd-c.inp 1 8.0E-14 -16.68704759380189 -H2O-lsd-sl.inp 1 8.0E-14 -16.68704759380183 -H2O-lsd-c_ic.inp 1 8.0E-14 -16.68704759380189 -H2O-lsd-sl_ic.inp 1 8.0E-14 -16.68704759380183 +H2O-c.inp 1 8.0E-14 -16.68704759379992 +H2O-sl.inp 1 8.0E-14 -16.68704759379987 +H2O-lsd-c.inp 1 8.0E-14 -16.68704759379992 +H2O-lsd-sl.inp 1 8.0E-14 -16.68704759379986 +H2O-lsd-c_ic.inp 1 8.0E-14 -16.68704759379992 +H2O-lsd-sl_ic.inp 1 8.0E-14 -16.68704759379986 #EOF diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES b/tests/QS/regtest-hfx-ri/TEST_FILES index abe813e91f..c488ba272a 100644 --- a/tests/QS/regtest-hfx-ri/TEST_FILES +++ b/tests/QS/regtest-hfx-ri/TEST_FILES @@ -4,6 +4,6 @@ H2O-hfx-periodic-ri-truncated.inp 1 5.0E-12 H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15358900494054 CH-hfx-ri-mo.inp 1 1.0E-12 -37.91967383839648 CH-hfx-ri-rho.inp 1 1.0E-10 -38.26006228356700 -CH3-ADMM.inp 1 1.0E-12 -7.36918928540100 -CH3-hfx-converged.inp 1 1.0E-12 -7.21317273072467 -Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949221326 +CH3-ADMM.inp 1 1.0E-12 -7.36918928538798 +CH3-hfx-converged.inp 1 1.0E-12 -7.21317273072467 +Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949221326 diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index 2912eef77f..8cc936a522 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES @@ -1,13 +1,13 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-HSE06.inp 1 3e-13 -7.36850964072388 -CH3-PBE0.inp 1 1e-13 -7.36936246289037 -CH3-PBE0_TC.inp 1 1e-13 -7.35880126708183 -CH4-HSE06.inp 1 2e-13 -8.07752172778180 -CH4-HSE06_2.inp 1 2e-13 -8.07752172778180 -CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172778180 -CH4-rsLDA.inp 1 4e-12 -8.07876568953383 -CH4-PBE0.inp 1 2e-13 -8.07859057522174 -CH4-PBE0_TC.inp 1 2e-13 -8.06493647353703 +CH3-HSE06.inp 1 3e-13 -7.36850964071318 +CH3-PBE0.inp 1 1e-13 -7.36936246287967 +CH3-PBE0_TC.inp 1 1e-13 -7.35880126707143 +CH4-HSE06.inp 1 2e-13 -8.07752172778785 +CH4-HSE06_2.inp 1 2e-13 -8.07752172778785 +CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172778785 +CH4-rsLDA.inp 1 3e-13 -8.07876568953425 +CH4-PBE0.inp 1 2e-13 -8.07859057522753 +CH4-PBE0_TC.inp 1 2e-13 -8.06493647354302 #EOF diff --git a/tests/QS/regtest-hfx/TEST_FILES b/tests/QS/regtest-hfx/TEST_FILES index 1970f21cd1..20b60d8911 100644 --- a/tests/QS/regtest-hfx/TEST_FILES +++ b/tests/QS/regtest-hfx/TEST_FILES @@ -13,10 +13,10 @@ H2O_pw.inp 22 1.0E-14 H2O-hfx-emd.inp 2 1.0E-14 -0.168759280408E+02 H2O-hfx-emd-restart.inp 2 1E-11 -0.168759280409E+02 H2O-hfx-emd-ngs.inp 2 1.0E-14 -0.154149025813E+02 -H2O-hfx-atprop.inp 1 8e-14 -16.955115129211752 +H2O-hfx-atprop.inp 1 8e-14 -16.95511512921416 H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398027926E+02 -H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496522 -H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496523 +H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496808 +H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496808 H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398023991E+02 H2O-hfx-ls-emd-ngs.inp 2 1.0E-14 -0.167496522883E+02 #EOF diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES b/tests/QS/regtest-hirshfeld/TEST_FILES index 1798f59651..344974a3fc 100644 --- a/tests/QS/regtest-hirshfeld/TEST_FILES +++ b/tests/QS/regtest-hirshfeld/TEST_FILES @@ -4,22 +4,22 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -htest_1.inp 1 2e-14 -17.14603641577057 -htest_2.inp 1 2e-14 -17.14603641577057 -htest_3.inp 1 3e-14 -17.14603641577057 -htest_4.inp 1 2e-14 -17.14603641577057 -htest_5.inp 1 3e-14 -17.14603641577057 -htest_6.inp 1 2e-14 -17.14603641577057 -htest_7.inp 1 3e-14 -17.13771713040886 -htest_8.inp 1 3e-14 -17.13771713040886 -htest_9.inp 1 3e-14 -17.13771713040886 -hlsd_1.inp 1 2e-14 -16.81101156919560 -hlsd_2.inp 1 2e-14 -16.81101156919560 -hlsd_3.inp 1 2e-14 -16.81101156919560 -hlsd_4.inp 1 2e-14 -16.81101156919560 -hlsd_5.inp 1 2e-14 -16.81101156919560 -hlsd_6.inp 1 4e-14 -16.80070757657819 -hlsd_7.inp 1 4e-14 -16.80070757657819 -hlsd_8.inp 1 4e-14 -16.80070757657819 -hlsd_9.inp 1 4e-14 -16.80070757657819 +htest_1.inp 1 2e-14 -17.14603641519601 +htest_2.inp 1 2e-14 -17.14603641519601 +htest_3.inp 1 3e-14 -17.14603641519601 +htest_4.inp 1 2e-14 -17.14603641519601 +htest_5.inp 1 3e-14 -17.14603641519601 +htest_6.inp 1 2e-14 -17.14603641519601 +htest_7.inp 1 3e-14 -17.13771713041177 +htest_8.inp 1 3e-14 -17.13771713041177 +htest_9.inp 1 3e-14 -17.13771713041177 +hlsd_1.inp 1 2e-14 -16.81101156813314 +hlsd_2.inp 1 2e-14 -16.81101156813314 +hlsd_3.inp 1 2e-14 -16.81101156813314 +hlsd_4.inp 1 2e-14 -16.81101156813314 +hlsd_5.inp 1 2e-14 -16.81101156813314 +hlsd_6.inp 1 4e-14 -16.80070757658133 +hlsd_7.inp 1 4e-14 -16.80070757658133 +hlsd_8.inp 1 4e-14 -16.80070757658133 +hlsd_9.inp 1 4e-14 -16.80070757658133 #EOF diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES index d806e8746b..03fe206cc9 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES +++ b/tests/QS/regtest-hole-funct/TEST_FILES @@ -1,14 +1,14 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH_BeckeRoussel_R_0.0.inp 1 8e-14 -5.83598205931219 +CH_BeckeRoussel_R_0.0.inp 1 8e-14 -5.83598205931274 CH_BeckeRoussel_R_1.0.inp 1 7e-13 -5.19566047832476 -H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710761742 -H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850055908 -H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775 +H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710762995 +H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850057247 +H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290241284 CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251 -H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465 +H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854822981 CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148 CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998 -H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364 +H2O_GV09_1.0.inp 1 1e-13 -13.36025091212545 #EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index ea49a4cfd7..912cd2b857 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES +++ b/tests/QS/regtest-hybrid-4/TEST_FILES @@ -1,10 +1,10 @@ H2_PW_HFX.inp 22 1.0E-14 -0.7221763379 -CH4-PBE0_TC.inp 1 2e-13 -7.9439220739606702 -CH3-PBE0_TC.inp 1 6e-14 -7.3435180381291101 -CH3-PBE0_TC_LRC.inp 1 2e-14 -7.3584876704013196 -CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773 +CH4-PBE0_TC.inp 1 2e-13 -7.94392207394980 +CH3-PBE0_TC.inp 1 6e-14 -7.34351803811805 +CH3-PBE0_TC_LRC.inp 1 2e-14 -7.35848767039026 +CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821193431 farming-1.inp 0 Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946 -Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184619993640 -wB97X-V.inp 1 3e-13 -1.11098988553660 +Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008 +wB97X-V.inp 1 3e-13 -1.11098988553847 #EOF diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES index dc91824dad..98453f7f8d 100644 --- a/tests/QS/regtest-kp-1/TEST_FILES +++ b/tests/QS/regtest-kp-1/TEST_FILES @@ -3,14 +3,14 @@ # 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 -c_1.inp 1 1.0E-14 -45.10384660418016 -c_2.inp 1 1.0E-14 -45.68042106170807 -c_3.inp 1 2e-14 -45.66762356228016 -c_4.inp 1 3e-14 -45.66762356228016 -c_5.inp 1 3e-14 -46.02680478900357 -c_6.inp 1 3e-14 -45.65758013574602 -c_gapw.inp 1 2e-14 -302.06260708256889 -c_gapwxc.inp 1 2e-14 -45.66746891744315 +c_1.inp 1 1.0E-14 -45.10384660417721 +c_2.inp 1 1.0E-14 -45.68042106170509 +c_3.inp 1 2e-14 -45.66762356227670 +c_4.inp 1 3e-14 -45.66762356227670 +c_5.inp 1 3e-14 -46.02680478900018 +c_6.inp 1 3e-14 -45.65758013574263 +c_gapw.inp 1 2e-14 -302.06260709151996 +c_gapwxc.inp 1 2e-14 -45.66746891704994 cn_1.inp 1 6e-13 -49.27303752713806 -c_dos.inp 1 1.0E-14 -45.65699752126761 +c_dos.inp 1 1.0E-14 -45.65699752126638 #EOF diff --git a/tests/QS/regtest-kp-2/TEST_FILES b/tests/QS/regtest-kp-2/TEST_FILES index 9f8096398f..78e06c0d94 100644 --- a/tests/QS/regtest-kp-2/TEST_FILES +++ b/tests/QS/regtest-kp-2/TEST_FILES @@ -10,7 +10,7 @@ Al_1_4.inp 1 4.0E-12 H_sym.inp 0 cc1.inp 1 1.0E-12 -45.64761389790363 cc2.inp 1 1.0E-12 -46.03625569798420 -C_bs.inp 1 1.0E-12 -11.26359819449280 +C_bs.inp 1 1.0E-12 -11.26359819446578 C_band1.inp 1 1.0E-12 -45.08915810850318 C_band2.inp 1 1.0E-12 -45.08915810850318 C_band3.inp 1 1.0E-12 -45.08903830920785 diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES index c65f8bfa60..9e5072ff7a 100644 --- a/tests/QS/regtest-libxc/TEST_FILES +++ b/tests/QS/regtest-libxc/TEST_FILES @@ -4,13 +4,13 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035426581175 -H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251469094 -H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.132898334541299 -H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.231162514734059 +H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251470402 +H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.13289833455457 +H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.23116251474715 H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035426581175 H2O-hybrid-tpssh_libxc.inp 1 3e-14 -76.40464600997517 -H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.1328983345452 -H2O-tpssx_libxc.inp 1 3e-13 -33.883009632073247 -diamond_br89_libxc_uks.inp 1 7e-14 -11.06581614903731 -diamond_br89_libxc.inp 1 7e-14 -11.06581614903731 +H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.13289833455847 +H2O-tpssx_libxc.inp 1 3e-13 -33.88300963208589 +diamond_br89_libxc_uks.inp 1 7e-14 -11.06581614908332 +diamond_br89_libxc.inp 1 7e-14 -11.06581614908332 #EOF diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index a4684c1a0e..bfb361adb8 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ b/tests/QS/regtest-linearscaling/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest test-shrt.inp 0 -w3-filter.inp 1 8.0E-13 -51.14051793380911 -w3-filter-2.inp 1 1.0E-14 -78.30555080272261 +w3-filter.inp 1 8.0E-13 -51.14051793253244 +w3-filter-2.inp 1 1.0E-14 -78.30555080313505 #EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index 4fcfa557c4..6d02237ce8 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -11,9 +11,9 @@ H2_tz2p_lri_ot.inp 1 3e-11 O2_opt_lribas.inp 46 1.0E-14 0.0001055025 O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 O2_debug_ints.inp 0 -H2O_lri_stress.inp 1 2e-11 -17.14960221352944 +H2O_lri_stress.inp 1 6e-13 -17.14960221355828 H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567 -H2O_lri_shg.inp 1 2e-13 -10.25090613732856 +H2O_lri_shg.inp 1 2e-13 -10.25090613732518 H2O_lri_molopt.inp 1 1e-07 -17.16069016913325 H2O_lri_ppl.inp 72 1e-07 0.00096169 #EOF diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES b/tests/QS/regtest-ls-rtp/TEST_FILES index 503a9b27cf..89055f58ab 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES +++ b/tests/QS/regtest-ls-rtp/TEST_FILES @@ -6,14 +6,14 @@ # test mulliken constraints H2O-ls-emd.inp 1 1e-11 -17.0890686606 H2O-ls-emd-ewindow.inp 67 2e-11 0.05293807927656 -H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719537104 -H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706661396 -H2O-ls-rtp.inp 1 6e-14 -17.08907732640686 -H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732640686 +H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719537816 +H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706662020 +H2O-ls-rtp.inp 1 6e-14 -17.08907732641316 +H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732641316 H2O-ls-emd-scf-restart.inp 1 1e-11 -17.0890686606 H2O-ls-emd-mcweeny.inp 1 1e-11 -17.0890686606 H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 -17.0890598734 -emd-KG.inp 1 1e-14 -18.11820168793887 +emd-KG.inp 1 1e-14 -18.11820168769549 H2plus-ls-rtp.inp 1 2e-12 -0.52809706445746 H2plus-ls-rtp2.inp 1 3e-13 -0.53624161700164 H2O-ls-emd-mixing.inp 1 2e-11 -17.0889404255 diff --git a/tests/QS/regtest-lvlshift/TEST_FILES b/tests/QS/regtest-lvlshift/TEST_FILES index e73c39d0c7..7ed1f75db8 100644 --- a/tests/QS/regtest-lvlshift/TEST_FILES +++ b/tests/QS/regtest-lvlshift/TEST_FILES @@ -6,15 +6,15 @@ # # check that the level shifting technique has no influence on total energy and HOMO-LUMO gap # METHOD gpw ; CHOLESKY inverse -c2h2-gpw-inverse.inp 1 1.0E-12 -12.473871092222 -c2h2-gpw-inverse.inp 52 1.0E-8 0.261219 +c2h2-gpw-inverse.inp 1 1.0E-12 -12.47387109223699 +c2h2-gpw-inverse.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY off -c2h2-gpw-off.inp 1 1.0E-12 -12.473871092222 -c2h2-gpw-off.inp 52 1.0E-8 0.261219 +c2h2-gpw-off.inp 1 1.0E-12 -12.47387109223699 +c2h2-gpw-off.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY reduce -c2h2-gpw-reduce.inp 1 1.0E-12 -12.473871092222 -c2h2-gpw-reduce.inp 52 1.0E-8 0.261219 +c2h2-gpw-reduce.inp 1 1.0E-12 -12.47387109223699 +c2h2-gpw-reduce.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY restore -c2h2-gpw-restore.inp 1 1.0E-12 -12.473871092222 -c2h2-gpw-restore.inp 52 1.0E-8 0.261219 +c2h2-gpw-restore.inp 1 1.0E-12 -12.47387109223699 +c2h2-gpw-restore.inp 52 1.0E-8 0.261219 #EOF diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES index 0b20bab78f..81f31f540b 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -4,23 +4,23 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest extrap-1.inp 1 7e-08 -34.297439482884457 -extrap-2.inp 1 7e-08 -34.29743973262724 -extrap-3.inp 1 7e-08 -34.29743973259221 +extrap-2.inp 1 7e-08 -34.297439732627240 +extrap-3.inp 1 7e-08 -34.297439732592210 extrap-4.inp 1 4e-06 -23.968203720587439 -extrap-5.inp 1 7e-08 -34.29743973259221 -extrap-6.inp 1 7e-08 -34.29743996643133 -extrap-7.inp 1 6e-07 -24.76643074460451 -extrap-8.inp 1 7e-08 -34.29743818524954 +extrap-5.inp 1 7e-08 -34.297439732592210 +extrap-6.inp 1 7e-08 -34.297439966431330 +extrap-7.inp 1 6e-07 -24.766383579186960 +extrap-8.inp 1 7e-08 -34.297438185249540 extrap-9.inp 1 7e-08 -34.297439690709957 -extrap-10.inp 1 7e-08 -34.29743973259221 +extrap-10.inp 1 7e-08 -34.297439732592210 extrap-1-far.inp 1 4e-07 -34.037891375210037 extrap-2-far.inp 1 4e-07 -34.037891355615457 -extrap-3-far.inp 1 4e-07 -34.03789135566709 +extrap-3-far.inp 1 4e-07 -34.037891355667090 extrap-4-far.inp 1 4e-07 -34.037891355665508 -extrap-5-far.inp 1 4e-07 -34.03789135566709 -extrap-6-far.inp 1 4e-07 -34.03789123925006 +extrap-5-far.inp 1 4e-07 -34.037891355667090 +extrap-6-far.inp 1 4e-07 -34.037891239250060 extrap-7-far.inp 1 4e-07 -34.037891330267698 extrap-8-far.inp 1 4e-07 -34.037891355666268 extrap-9-far.inp 1 4e-07 -34.037891566935699 -extrap-10-far.inp 1 4e-07 -34.03789135566709 +extrap-10-far.inp 1 4e-07 -34.037891355667090 #EOF diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES index 592c6910fe..36c63affcc 100644 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES @@ -3,11 +3,11 @@ # 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 -langevin_regions-1.inp 1 4e-09 -34.28350376127468 -langevin_regions-2.inp 1 9e-09 -34.296779972654349 -langevin_regions-3.inp 1 4e-09 -34.28350376127468 -langevin_regions-4.inp 1 9e-09 -34.287272756211649 -langevin_regions-5.inp 1 9e-09 -34.367438373279330 -langevin_regions-6.inp 1 9e-09 -34.36335765731263 -langevin_regions-7.inp 1 9e-09 -34.37404052243433 +langevin_regions-1.inp 1 4e-09 -34.28350497029994 +langevin_regions-2.inp 1 9e-09 -34.29678091854693 +langevin_regions-3.inp 1 4e-09 -34.28350497029994 +langevin_regions-4.inp 1 9e-09 -34.28727330165907 +langevin_regions-5.inp 1 9e-09 -34.36743837327933 +langevin_regions-6.inp 1 9e-09 -34.36335813030992 +langevin_regions-7.inp 1 9e-09 -34.37404120268130 #EOF diff --git a/tests/QS/regtest-meta/TEST_FILES b/tests/QS/regtest-meta/TEST_FILES index cfd2c76fda..85f5a2751f 100644 --- a/tests/QS/regtest-meta/TEST_FILES +++ b/tests/QS/regtest-meta/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest H2O-IP-meta.inp 2 2e-11 -0.171588390000E+02 -acid_water_meta.inp 1 8e-14 -79.84585655592824 +acid_water_meta.inp 1 8e-14 -79.84585655596871 #EOF diff --git a/tests/QS/regtest-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES index a9998779bb..90882837e7 100644 --- a/tests/QS/regtest-mp2-2/TEST_FILES +++ b/tests/QS/regtest-mp2-2/TEST_FILES @@ -1,3 +1,3 @@ Ne2.inp 11 1e-13 -257.6386916124826 -H2O-02.inp 11 8e-14 -17.157097359314413 +H2O-02.inp 11 8e-14 -17.157097357548857 #EOF diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES index 38b86ac1b2..d889181308 100644 --- a/tests/QS/regtest-mp2-3/TEST_FILES +++ b/tests/QS/regtest-mp2-3/TEST_FILES @@ -1,3 +1,3 @@ -H2O-03.inp 11 3e-13 -17.156342204430604 -CH3_GPW.inp 11 4e-13 -7.299545357465924 +H2O-03.inp 11 3e-13 -17.156342200276399 +CH3_GPW.inp 11 4e-13 -7.299545357477856 #EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index ebcb6cfdbf..92caf1d218 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -1,8 +1,8 @@ H2O_grad_mme.inp 11 4e-09 -16.766973106034889 -H2O_grad_gpw.inp 11 4e-07 -16.990049647682127 -H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963722 -O2_dyn.inp 11 2e-11 -31.519149230450324 -O2_dyn_mme.inp 72 1e-8 0.50585916 +H2O_grad_gpw.inp 11 2e-08 -16.990049628200634 +H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963856 +O2_dyn.inp 11 2e-11 -31.519148246527102 +O2_dyn_mme.inp 72 1e-8 0.50585576 CH_dyn_screen.inp 11 2e-04 -5.700371305153854 MOM_MP2_geoopt.inp 11 2e-06 -13.969021542684464 H2O_MD_mme.inp 11 1e-10 -17.056807611430269 diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES index 326eb7f8f0..71c0ee7f46 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -1,5 +1,5 @@ -H2O_stress_an.inp 31 2E-5 -6.50931513E+00 -H2O_stress_numdiag_mme.inp 31 2e-04 7.69739704E-02 +H2O_stress_an.inp 31 2E-5 -6.50948035E+00 +H2O_stress_numdiag_mme.inp 31 2e-04 7.69446727E-02 H2_stress_num.inp 31 2e-04 -3.92969741E+00 H2_stress_num_mme.inp 31 1e-06 -1.10026734E+00 CH3_stress_an.inp 31 3e-04 1.66383004E+01 diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES index 51c2ccd3c4..3aa2d5c666 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ b/tests/QS/regtest-nonortho/TEST_FILES @@ -1,8 +1,8 @@ -graphite.inp 2 2e-09 -0.192757851961E+02 -graphite2.inp 2 2e-07 -0.191844938628E+02 -graphite3.inp 2 2e-09 -0.192757851961E+02 +graphite.inp 2 2e-09 -0.195249325151E+02 +graphite2.inp 2 3e-09 -0.197272966932E+02 +graphite3.inp 2 2e-09 -0.195249325151E+02 graphite-stm.inp 0 graphite-lumo.inp 30 1.0E-14 -15.517030 -graph_b111.inp 31 1.0E-14 2.15954942E+01 -graph_b111_gapw.inp 31 1.0E-14 1.70660903E+01 +graph_b111.inp 31 1.0E-14 2.15956188E+01 +graph_b111_gapw.inp 31 1.0E-14 1.70660770E+01 #EOF diff --git a/tests/QS/regtest-ot-1-vib/TEST_FILES b/tests/QS/regtest-ot-1-vib/TEST_FILES index 16faa2db15..8e0a084afc 100644 --- a/tests/QS/regtest-ot-1-vib/TEST_FILES +++ b/tests/QS/regtest-ot-1-vib/TEST_FILES @@ -6,7 +6,7 @@ # Mode selectiv vibrational analysis and intensities H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.010078 H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.010078 -vib-mixed.inp 8 1e-14 2160.694014 -dip-mixed.inp 11 2e-14 -17.248506334900103 -vib-int-mixed.inp 8 1e-14 2284.491110 +vib-mixed.inp 8 1e-14 2160.693948 +dip-mixed.inp 11 2e-14 -17.248506334913024 +vib-int-mixed.inp 8 1e-14 2284.489403 #EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index 76624da039..9be5ccbc25 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -3,20 +3,20 @@ # 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.inp 1 4.0E-14 -17.13993294311922 -H2O-print.inp 1 4.0E-14 -17.13993294311922 +H2O.inp 1 4.0E-14 -17.13993294347306 +H2O-print.inp 1 4.0E-14 -17.13993294347306 #restart -H2O-OT-1.inp 1 8e-13 -17.13993288675962 +H2O-OT-1.inp 1 8e-13 -17.13993288711863 #restart -H2O-OT-2.inp 1 8e-14 -17.13993271133824 +H2O-OT-2.inp 1 8e-14 -17.13993271169253 #restart -H2O-OT-3.inp 1 7e-14 -17.14010565288169 +H2O-OT-3.inp 1 7e-14 -17.14010565296123 #restart -H2O-OT-4.inp 1 1e-13 -17.13983663795506 +H2O-OT-4.inp 1 1e-13 -17.13983663796186 # restart, state selective -H2O-OT-5.inp 1 5e-14 -17.14028119979442 +H2O-OT-5.inp 1 5e-14 -17.14028120016578 # SCF not converged -H2O-OT-6.inp 1 8e-13 -17.14023441029536 +H2O-OT-6.inp 1 8e-13 -17.14023441038941 # LSD H2-1.inp 1 4e-13 -0.81434928939885998 H2-2.inp 1 8e-13 -0.80551808334119002 @@ -31,24 +31,24 @@ Ar-19.inp 1 4e-13 - Ar-20.inp 1 4e-13 -20.95260103651540 Ar-21.inp 1 3e-13 -20.949153295811559 # OT and occuation -H2O-7.inp 1 5.0E-14 -16.61131961071692 +H2O-7.inp 1 5.0E-14 -16.61131960956056 H2O-8.inp 1 2e-07 -16.810982640293279 H2O-9.inp 1 3e-09 -16.811010284996321 H2O-10.inp 1 2e-10 -16.811011547670141 # OT ASPC -H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294716708 -H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008001 -H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199188684 -H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373464 -H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757735 -H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008472001 +H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294752105 +H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008365 +H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199189048 +H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373829 +H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068768173 +H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008477993 # Input driven basis set and potential -H2O-bs_input.inp 1 4e-14 -17.13993294311922 +H2O-bs_input.inp 1 4e-14 -17.13993294347306 #broyden -H2O-broyden-1.inp 1 3e-14 -17.16150836006840 +H2O-broyden-1.inp 1 3e-14 -17.16150836032286 H2O-broyden-2.inp 1 2e-05 -17.160495479573299 #inverse_update_preconditioner solve -H2O-inverse_up.inp 1 1.0E-14 -17.14017488226564 +H2O-inverse_up.inp 1 1.0E-14 -17.14017488222629 #magnetic dipole moment H2O-magnetic.inp 17 1.0E-14 0.00000000 #EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index f290c7f404..85da50c0cb 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -4,35 +4,35 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # some tests of restricted -N3-1.inp 1 1e-13 -29.59821176173586 +N3-1.inp 1 1e-13 -29.598211761677990 N3-2.inp 1 1e-11 -29.659321253359352 # some tests of SIC needs restarting from N3-1 for stability # teo: no need anymore due to the new way of handling the restart # file. it's not overwritten anymore.. -N3-3.inp 1 3e-10 -29.4910404064658 -N3-4.inp 1 3e-11 -29.21393266860803 -N3-5.inp 1 5e-11 -29.50636857429028 +N3-3.inp 1 3e-10 -29.491040406465800 +N3-4.inp 1 3e-11 -29.213932668608030 +N3-5.inp 1 5e-11 -29.506368574290280 N3-6.inp 1 2e-10 -29.471559007370779 -N3-7.inp 1 4e-11 -29.34245996481164 -N3-8.inp 1 1e-11 -27.49588880558365 +N3-7.inp 1 4e-11 -29.342459964811640 +N3-8.inp 1 1e-11 -27.495888805583650 N3-9.inp 1 8e-07 -29.518552099878299 -N3-10.inp 1 1E-12 -29.76885496566072 +N3-10.inp 1 1E-12 -29.768854965665940 # further sics -H2O-sic-ad-1.inp 1 6e-14 -16.09479367270069 -H2O-sic-ad-2.inp 1 4e-14 -16.19211475612121 +H2O-sic-ad-1.inp 1 6e-14 -16.09479367271414 +H2O-sic-ad-2.inp 1 4e-14 -16.19211475613392 # running H LSD H-1.inp 1 1e-13 -0.4874782292714 H-2.inp 1 8e-14 -0.48747588716604001 # elec_conf -H2O-1.inp 1 5e-14 -15.42239209734336 +H2O-1.inp 1 5e-14 -15.42239209735920 # outer scf with FULL_ALL -H2O.inp 1 3e-13 -17.16150637178126 +H2O.inp 1 3e-13 -17.16150637179184 # different parallel distributions -H2O-dist-1.inp 1 5.0E-14 -34.28553811387586 -H2O-dist-2.inp 1 5.0E-14 -34.28553811387586 -H2O-dist-3.inp 1 5.0E-14 -34.28553811387586 -H2O-dist-4.inp 1 5.0E-14 -34.28553811387586 -H2O-dist-8.inp 1 8e-14 -33.47012389900128 +H2O-dist-1.inp 1 5.0E-14 -34.28553811389267 +H2O-dist-2.inp 1 5.0E-14 -34.28553811389267 +H2O-dist-3.inp 1 5.0E-14 -34.28553811389267 +H2O-dist-4.inp 1 5.0E-14 -34.28553811389267 +H2O-dist-8.inp 1 8e-14 -33.47012389900991 H2_trip.inp 1 2e-12 -0.71619563505473 C-sic-1.inp 1 5e-13 -5.25260234791279 C-sic-2.inp 1 1e-13 -5.28420620593518 @@ -40,12 +40,12 @@ C-sic-2.inp 1 1e-13 C_ot.inp 1 1e-13 -5.33746454516253 # use of the fermi distribution C_fermi.inp 1 1e-13 -5.34109284627944 -Al_fermi.inp 1 5e-14 -8.17296838744519 +Al_fermi.inp 1 5e-14 -8.17296838739042 # go through planned FFTs, but don't check results, they will depend on the selected plan H2O-plan-2.inp 0 H2O-plan-3.inp 0 #broyden minimization -H2O-broy.inp 1 5.0E-14 -15.92280592861541 +H2O-broy.inp 1 5.0E-14 -15.92280592863554 #BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 8e-14 -33.47012389900128 +H2O-dist-17.inp 1 8e-14 -33.47012389900991 #EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES index 064dee74c1..5b62e084c6 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES @@ -3,28 +3,28 @@ # 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_ot_chol_1.inp 1 9e-14 -17.09532117667713 -h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256793949 -h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220196384 -h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134600094 -o2_ot_chol_1.inp 1 6e-14 -31.70785812509056 -o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826054357 -o2_ot_lwdn_1.inp 1 5e-14 -31.70373819273748 -o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403024837 -h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407895316 -h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407895316 -h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948158617 -h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948158617 -h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079410870 -h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079410870 -h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125382258 -h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125382258 -no_ot_precond_2.inp 1 1.0E-14 -24.42342773824958 -no_ot_precond_3.inp 1 1.0E-14 -24.42342773824958 -no_ot_precond_5.inp 1 3e-14 -24.52785846603058 -no_ot_precond_6.inp 1 3e-14 -24.52785846603058 -no_ot_precond_7.inp 1 1.0E-14 -24.50843741738176 -no_ot_precond_8.inp 1 1.0E-14 -24.50843741738176 -no_ot_precond_10.inp 1 1.0E-14 -24.51330398783868 -no_ot_precond_11.inp 1 1.0E-14 -24.51330398783868 +h2o_ot_chol_1.inp 1 9e-14 -17.09532117669215 +h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256795214 +h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220197871 +h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134601361 +o2_ot_chol_1.inp 1 6e-14 -31.70785812513002 +o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826058755 +o2_ot_lwdn_1.inp 1 5e-14 -31.70373819277881 +o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403029244 +h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407904090 +h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407904090 +h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948167220 +h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948167220 +h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079420190 +h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079420190 +h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125390910 +h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125390910 +no_ot_precond_2.inp 1 1.0E-14 -24.42342773822931 +no_ot_precond_3.inp 1 1.0E-14 -24.42342773822931 +no_ot_precond_5.inp 1 3e-14 -24.52785846600640 +no_ot_precond_6.inp 1 3e-14 -24.52785846600640 +no_ot_precond_7.inp 1 1.0E-14 -24.50843741735971 +no_ot_precond_8.inp 1 1.0E-14 -24.50843741735971 +no_ot_precond_10.inp 1 1.0E-14 -24.51330398781535 +no_ot_precond_11.inp 1 1.0E-14 -24.51330398781535 #EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES index 2fad3ba48b..5b8262d983 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES @@ -3,16 +3,16 @@ # 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_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.13045715682445 -h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715682446 -o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200227994 -o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200227994 -h2o_ot_refine_3.inp 1 3e-14 -17.08884672062968 -h2o_ot_refine_4.inp 1 2e-14 -17.11857283462895 -o2_ot_refine_3.inp 1 5e-13 -31.60858514409655 -o2_ot_refine_4.inp 1 4e-14 -31.58768162890875 -h2o_ot_precond_1.inp 1 4e-14 -16.05766867320785 -h2o_ot_precond_2.inp 1 4e-14 -16.06790080245996 -h2o_ot_precond_3.inp 1 4e-14 -16.02559849774122 -h2o_ot_precond_4.inp 1 4e-14 -15.85782186381981 +h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.13045715683762 +h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715683761 +o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200232861 +o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200232861 +h2o_ot_refine_3.inp 1 3e-14 -17.08884672065213 +h2o_ot_refine_4.inp 1 2e-14 -17.11857283464189 +o2_ot_refine_3.inp 1 5e-13 -31.60858514412410 +o2_ot_refine_4.inp 1 4e-14 -31.58768162895743 +h2o_ot_precond_1.inp 1 4e-14 -16.05766867329444 +h2o_ot_precond_2.inp 1 4e-14 -16.06790080254975 +h2o_ot_precond_3.inp 1 4e-14 -16.02559849783371 +h2o_ot_precond_4.inp 1 4e-14 -15.85782186391535 #EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES index cfe15eeb0d..a8816782f2 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES +++ b/tests/QS/regtest-ot-refine/TEST_FILES @@ -3,14 +3,14 @@ # 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_ot_refine_1.inp 1 1e-13 -17.15555830622525 -h2o_ot_refine_2.inp 1 2e-13 -17.09533893326597 -h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285285233 -h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784413787 +h2o_ot_refine_1.inp 1 1e-13 -17.15555830623747 +h2o_ot_refine_2.inp 1 2e-13 -17.09533893327906 +h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285286430 +h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784415029 o2_ot_refine_1.inp 1 1e-13 -31.50322326962441 o2_ot_refine_2.inp 1 1e-13 -31.29867256671142 o2_ot_refine_diis_1.inp 1 8e-14 -31.68975974949591 -o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230138731 +o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230138910 ethylene_l1_loc.inp 13 1.0E-14 0.4063601640E+02 o2_ot_refine_roks.inp 1 1e-13 -31.23722653728602 #EOF diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index c77afb4f24..2d9b31ae26 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -C2H4-init.inp 1 1.0E-14 -12.67942274233262 -C2H4.inp 1 3e-14 -13.40449179371918 +C2H4-init.inp 1 1.0E-14 -12.67942273926137 +C2H4.inp 1 3e-14 -13.40449179131761 # test ddapc constraints He2_ddapc_constraint.inp 1 2e-12 -5.12409717641076 He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291 @@ -26,16 +26,16 @@ H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 H2O-geo-pdos_comp_list.inp 1 4e-14 -17.11090886166302 H2O-geo-ot-lumo-all.inp 1 9e-14 -17.08951226957496 # sic ddapc decoupled -sic_ddapc_rt.inp 1 2E-11 -13.49756231656666 +sic_ddapc_rt.inp 1 2E-11 -13.49756236388298 # introduce coeff He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703 #test constraint on becke wight population H2-BECKE-MD.inp 1 1e-03 -1.2233386124261501 H2-diffBECKE-ET_coupling.inp 11 5e-08 -1.24257949981589 # just energy with sic -sic_energy.inp 1 3e-14 -16.68885651350989 +sic_energy.inp 1 3e-14 -16.68885651353145 # elf -C2H4-elf.inp 1 1.0E-14 -13.40989428665070 +C2H4-elf.inp 1 1.0E-14 -13.40989428421623 # analytic poisson solver He_a_xyz.inp 1 9e-14 -2.7989297163646398 He_a_xz.inp 1 1e-13 -2.79892418663782 diff --git a/tests/QS/regtest-pao-1/TEST_FILES b/tests/QS/regtest-pao-1/TEST_FILES index 068c1ba2b7..a220dd126d 100644 --- a/tests/QS/regtest-pao-1/TEST_FILES +++ b/tests/QS/regtest-pao-1/TEST_FILES @@ -1,5 +1,5 @@ # All pao methods should reproduce the reference energy -H2_ref.inp 11 9e-14 -1.160920966911983 +H2_ref.inp 11 9e-14 -1.160920966916433 H2_pao_exp.inp 11 1e-07 -1.160920966911983 H2_pao_fock.inp 11 1e-07 -1.160920966911983 H2_pao_rotinv.inp 11 1e-07 -1.160920966911983 diff --git a/tests/QS/regtest-pao-2/TEST_FILES b/tests/QS/regtest-pao-2/TEST_FILES index b29dfceb66..bb8e4019d6 100644 --- a/tests/QS/regtest-pao-2/TEST_FILES +++ b/tests/QS/regtest-pao-2/TEST_FILES @@ -1,5 +1,5 @@ # All pao methods should reproduce the reference energy -H2O_ref.inp 11 9e-14 -17.202700812326320 +H2O_ref.inp 11 9e-14 -17.202700812329230 H2O_pao_exp.inp 11 1e-08 -17.202700812326320 H2O_pao_fock.inp 11 1e-08 -17.202700812326320 H2O_pao_rotinv.inp 11 1e-06 -17.202700812326320 @@ -22,7 +22,7 @@ H2O_pao_gth_hybrid.inp 11 9e-05 - # # rotated system, energy changes slightly due to grid and cell # -H2O_ref2.inp 11 9e-14 -17.202822380853704 +H2O_ref2.inp 11 9e-14 -17.202822380856801 H2O_pao_rotinv_restart.inp 11 1e-06 -17.202822380853704 # # misc diff --git a/tests/QS/regtest-pao-4/TEST_FILES b/tests/QS/regtest-pao-4/TEST_FILES index 8ea066b48b..98007647fa 100644 --- a/tests/QS/regtest-pao-4/TEST_FILES +++ b/tests/QS/regtest-pao-4/TEST_FILES @@ -1,7 +1,7 @@ # generate training-data / reference -H2_dist_0.7_pao.inp 11 2e-13 -1.162990066005036 -H2_dist_0.9_pao.inp 11 2e-13 -1.153696829898623 -H2_dist_1.2_pao.inp 11 2e-13 -1.105593015894113 +H2_dist_0.7_pao.inp 11 2e-13 -1.162990066005869 +H2_dist_0.9_pao.inp 11 2e-13 -1.153696829899648 +H2_dist_1.2_pao.inp 11 2e-13 -1.105593015895884 # # predict mid-point using machine learning H2_dist_0.9_GP.inp 11 1e-4 -1.153696829898623 diff --git a/tests/QS/regtest-pexsi/TEST_FILES b/tests/QS/regtest-pexsi/TEST_FILES index e04970af62..3beb5a6498 100644 --- a/tests/QS/regtest-pexsi/TEST_FILES +++ b/tests/QS/regtest-pexsi/TEST_FILES @@ -1,4 +1,4 @@ -test_pexsi_md.inp 11 4e-13 -17.161733583409202 +test_pexsi_md.inp 11 4e-13 -17.161733577340730 test_pexsi.inp 11 1e-10 -103.006481139376916 test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 rho_mixing_pexsi.inp 11 1e-10 -43.839713739029456 diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES index 4c205a1f02..74e7e302a0 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ b/tests/QS/regtest-plus_u/TEST_FILES @@ -1,19 +1,19 @@ -H2O-rks-diag.inp 24 1E-11 0.00810388136119 +H2O-rks-diag.inp 24 1E-11 0.0081038814259000000 H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 -H2O-uks-diag.inp 24 3e-12 0.00708260998139 +H2O-uks-diag.inp 24 3e-12 0.0070826097691200000 H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 -H2O-rks-diag-mulliken.inp 24 2e-11 0.04016461178100 -H2O-rks-otcg-mulliken.inp 24 9e-08 0.040161615018089999 -H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477283486 -H2O-uks-otcg-mulliken.inp 24 2e-08 0.043408072784850003 -H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888607881 -H2O-rks-otcg-lowdin.inp 24 1E-12 0.03063889566042 -H2O-uks-diag-lowdin.inp 24 1E-12 0.03279091877125 -H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997 +H2O-rks-diag-mulliken.inp 24 2e-11 0.0401646116479500000 +H2O-rks-otcg-mulliken.inp 24 9e-08 0.0401616150180899990 +H2O-uks-diag-mulliken.inp 24 5e-13 0.0434047728284000000 +H2O-uks-otcg-mulliken.inp 24 2e-08 0.0434080727848500030 +H2O-rks-diag-lowdin.inp 24 1E-12 0.0306388860861400000 +H2O-rks-otcg-lowdin.inp 24 1E-12 0.0306388956677500000 +H2O-uks-diag-lowdin.inp 24 1E-12 0.0327909187785700000 +H2O-uks-otcg-lowdin.inp 24 1e-08 0.0327909985079399970 # U ramping -H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002 -H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003 +H2O-rks-u_ramping.inp 24 1e-06 0.0401615789381200020 +H2O-uks-u_ramping.inp 24 3e-07 0.0401667259122000030 # U ramping with reset -H2O-rks-u_ramping_reset.inp 24 1e-06 0.040160303621210001 -H2O-uks-u_ramping_reset.inp 24 3e-07 0.040165185327229999 +H2O-rks-u_ramping_reset.inp 24 1e-06 0.0401603036212100010 +H2O-uks-u_ramping_reset.inp 24 3e-07 0.0401651853272299990 #EOF diff --git a/tests/QS/regtest-pod/TEST_FILES b/tests/QS/regtest-pod/TEST_FILES index f15d46bdc5..5f0d16bf30 100644 --- a/tests/QS/regtest-pod/TEST_FILES +++ b/tests/QS/regtest-pod/TEST_FILES @@ -2,6 +2,6 @@ hellium-pbe-3A.inp 1 1.0e-10 -5.07324596212970 hellium-pbe-4A.inp 1 1.0e-10 -4.96152027219956 hellium-pbe-5A.inp 1 1.0e-10 -4.96149931118524 -ethylene-pbe-4A.inp 1 1.0e-10 -26.56120428551344 -furane-pbe-4A.inp 1 1.0e-10 -80.83277822270713 +ethylene-pbe-4A.inp 1 1.0e-10 -26.56120428945601 +furane-pbe-4A.inp 1 1.0e-10 -80.83277823390648 #EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES index 6b57f90d96..07507d7d7d 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES @@ -1,6 +1,6 @@ # testing implicit (generalized) Poisson solver H2O_periodic.inp 1 1e-12 -17.23756105673132 -H2plus2_implicit_md.inp 11 1e-12 -0.48057077954383398 -Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884150053 +H2plus2_implicit_md.inp 11 1e-12 -0.480570779548886 +Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884153805 H2O_dbl_cstr_otcg.inp 1 1e-12 -17.219858377889120 #EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index 4d6052c5a5..10252fd315 100644 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-mp2/TEST_FILES @@ -1,10 +1,10 @@ RI_MP2_H2O.inp 11 1e-10 -17.182557669712715 RI_MP2_H2O_MME.inp 11 1e-10 -17.054236987683787 RI_MP2_H2O_NONORTHO_MME.inp 11 1e-10 -17.056851399429092 -RI_MP2_CH3.inp 11 4e-14 -7.284101371049733 +RI_MP2_CH3.inp 11 4e-14 -7.284101370683143 opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 -RI_MP2_CH3_auto.inp 11 4e-14 -7.283986190245491 +RI_MP2_CH3_auto.inp 11 4e-14 -7.283986189880400 RI_MP2_H2O_svd.inp 11 1e-10 -17.049450983959126 #EOF diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES index 0a58427401..1247f589c9 100644 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ b/tests/QS/regtest-ri-rpa/TEST_FILES @@ -1,6 +1,6 @@ RI_RPA_H2O.inp 11 1e-09 -17.145691221376179 RI_RPA_H2O_overlap_metric.inp 11 1e-09 -17.145538849244058 -RI_RPA_CH3.inp 11 1.0E-14 -7.415612316023349 +RI_RPA_CH3.inp 11 1.0E-14 -7.415612316027350 RI_RPA_H2O_SYRK.inp 11 7e-09 -17.145691221376179 RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 RI_RPA_H2O_minimax.inp 11 1e-08 -17.145691263471381 diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES index 28ff3c68d3..83ed2fe20a 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ b/tests/QS/regtest-rtp-2/TEST_FILES @@ -9,8 +9,8 @@ H2-rtp_restart.inp 1 3e-13 H2-rtp_restart-1.inp 1 3e-13 -0.90223968361437 H2-rtp-efield.inp 1 2e-10 -0.8296879654 H2-emd-efield.inp 2 4e-11 -0.894866854822E+00 -H2-emd-efield-ramp.inp 2 1e-14 -0.886674608725 -H2-emd-efield-custom.inp 2 1e-14 -0.902238072010 +H2-emd-efield-ramp.inp 2 1e-14 -0.886674608727E+00 +H2-emd-efield-custom.inp 2 1e-14 -0.902238072012E+00 H2-rtp_ETRS_ARNOLDI.inp 1 3e-13 -0.90223968349550 H2-emd_ETRS_ARNOLDI.inp 1 1e-10 -17.085427015 #EOF diff --git a/tests/QS/regtest-rtp-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES index eb83c02404..cca800b476 100644 --- a/tests/QS/regtest-rtp-3/TEST_FILES +++ b/tests/QS/regtest-rtp-3/TEST_FILES @@ -8,8 +8,8 @@ wfn_mix_loc_mark-1.inp 1 2e-13 H2O_excit_emd.inp 2 1.0E-14 -0.166780672968E+02 H2O-delta-01.inp 1 2e-12 -16.81088193410585 H2O-delta-02.inp 1 1e-13 -17.17819891050733 -H2O-delta-03.inp 1 1e-13 -16.81088185881393 -H2O-delta-04.inp 1 4e-14 -17.17819854564469 +H2O-delta-03.inp 1 1e-13 -16.81088185881686 +H2O-delta-04.inp 1 4e-14 -17.17819854564585 H2O_rtp_dbcsr_gemm.inp 2 1.0E-14 -0.171661642587E+02 H2O_added_mos_emd.inp 1 3e-14 -17.16616425765393 #EOF diff --git a/tests/QS/regtest-sccs-1/TEST_FILES b/tests/QS/regtest-sccs-1/TEST_FILES index a7b3a39005..f5bbe8465e 100644 --- a/tests/QS/regtest-sccs-1/TEST_FILES +++ b/tests/QS/regtest-sccs-1/TEST_FILES @@ -1,6 +1,6 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # e.g. 0 means do not compare anything, running is enough -H2O_sccs_td_fft.inp 1 1.0E-12 -17.22606913258754 -H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536454364 +H2O_sccs_td_fft.inp 1 1.0E-12 -17.22606913408235 +H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536606654 #EOF diff --git a/tests/QS/regtest-sccs-2/TEST_FILES b/tests/QS/regtest-sccs-2/TEST_FILES index 6d697e295d..ed88276638 100644 --- a/tests/QS/regtest-sccs-2/TEST_FILES +++ b/tests/QS/regtest-sccs-2/TEST_FILES @@ -1,5 +1,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Tests inputs for the SCCS models -H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22654049549435 +H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22654049702960 #EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES b/tests/QS/regtest-sccs-3/TEST_FILES index fc644b5148..17f8e95790 100644 --- a/tests/QS/regtest-sccs-3/TEST_FILES +++ b/tests/QS/regtest-sccs-3/TEST_FILES @@ -1,3 +1,3 @@ -H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665379895256 -H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667238890011 +H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665380048718 +H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667239110424 #EOF diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index 156fb54056..df4a67f0eb 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -1,4 +1,4 @@ -LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 +LiH-stress-lda-rks.inp 31 1.0E-14 1.432163E-02 LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02 LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01 LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01 diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index e59ee04c9e..b79a7e0622 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -12,8 +12,8 @@ 1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 -1H2_PBE.inp 1 5e-14 -1.15888443194966 -3H2_PBE.inp 1 8e-13 -0.79527067237464 -1H2_PBEsol.inp 1 2e-13 -1.1406006154186199 -3H2_PBEsol.inp 1 8e-14 -0.77570074529717 +1H2_PBE.inp 1 5e-14 -1.15888443195058 +3H2_PBE.inp 1 8e-13 -0.79527067237622 +1H2_PBEsol.inp 1 2e-13 -1.14060061541955 +3H2_PBEsol.inp 1 8e-14 -0.77570074529878 #EOF diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES index 59dc2bee07..36b30c32cd 100644 --- a/tests/xTB/regtest-1/TEST_FILES +++ b/tests/xTB/regtest-1/TEST_FILES @@ -10,11 +10,11 @@ ch2o_smear.inp 1 1.0E-12 -7.19650182 tmol.inp 1 1.0E-12 -41.90853885813245 h2.inp 1 1.0E-12 -1.03458111733093 h2_kab.inp 1 1.0E-12 -0.99816595710837 -h2o-md.inp 1 1.0E-12 -185.14802701162759 +h2o-md.inp 1 1.0E-12 -185.14802701162756 h2o_str.inp 1 1.0E-12 -5.76547341028092 h2o-atprop.inp 1 1.0E-10 -185.16704903931230 h2o-atprop0.inp 1 1.0E-12 -187.45499307089042 -si_geo.inp 1 1.0E-12 -14.55678348978412 -si_kp.inp 1 1.0E-12 -14.75431646565681 +si_geo.inp 1 1.0E-12 -14.55678348978414 +si_kp.inp 1 1.0E-12 -14.75431646565682 h2o_dimer.inp 1 1.0E-12 -11.54506384130837 #EOF diff --git a/tests/xTB/regtest-2/TEST_FILES b/tests/xTB/regtest-2/TEST_FILES index 36da163fe3..aa5dcc9d81 100644 --- a/tests/xTB/regtest-2/TEST_FILES +++ b/tests/xTB/regtest-2/TEST_FILES @@ -5,11 +5,11 @@ # for details see cp2k/tools/do_regtest # test mulliken constraints H2O-field-gopt.inp 1 3e-11 -5.76900010512329 -H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095198 +H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095199 H2O-field.inp 0 4e-13 H2O-field-lsd.inp 1 4e-14 -5.76948986131183 HF-field.inp 1 1e-12 -5.62817044142137 -HF-field-gopt.inp 1 1e-09 -5.66007154383300 +HF-field-gopt.inp 1 1e-09 -5.66007154383399 HF-field-debug.inp 0 1e-12 HF-dfilter-debug.inp 0 1e-12 HF-dfield-gopt.inp 1 1e-09 -5.66113975858277 diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES index ab23807cee..b15bf0cffe 100644 --- a/tests/xTB/regtest-3/TEST_FILES +++ b/tests/xTB/regtest-3/TEST_FILES @@ -4,10 +4,10 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest NdF3.inp 1 1.0E-12 -16.30904020314352 -h2o_rtp.inp 1 1.0E-12 -5.76549019124210 +h2o_rtp.inp 1 1.0E-12 -5.76549019124211 h2o_emd.inp 1 1.0E-12 -5.76683221354591 si8_wan.inp 1 1.0E-12 -14.36403406802528 -si_kp.inp 1 1.0E-12 -14.75266668155256 +si_kp.inp 1 1.0E-12 -14.75266668155253 tmol.inp 1 1.0E-12 -41.90853885813247 ch2o.inp 1 1.0E-12 -7.84456570305608 ch2o_print.inp 1 1.0E-12 -7.84456570305608 @@ -15,9 +15,9 @@ ch2o_cube.inp 1 1.0E-12 -7.84456570 ch2o_dens.inp 1 1.0E-12 -7.84456570305607 ch2o_loc.inp 1 1.0E-12 -13.55045387785839 ch2o_mos.inp 1 1.0E-12 -7.84456570305607 -si_print.inp 1 1.0E-12 -14.75266668154358 -si_band.inp 1 1.0E-12 -14.75266668154358 -H2O-geo-pdos.inp 1 1.0E-12 -5.76984102056604 +si_print.inp 1 1.0E-12 -14.75266668154365 +si_band.inp 1 1.0E-12 -14.75266668154365 +H2O-geo-pdos.inp 1 1.0E-12 -5.76984102056605 graphite-stm.inp 1 1.0E-12 -7.91352193418221 -si_dos.inp 1 1.0E-12 -14.75266668154358 +si_dos.inp 1 1.0E-12 -14.75266668154365 #EOF diff --git a/tests/xTB/regtest-4/TEST_FILES b/tests/xTB/regtest-4/TEST_FILES index 9855b414dd..0d1f2402e9 100644 --- a/tests/xTB/regtest-4/TEST_FILES +++ b/tests/xTB/regtest-4/TEST_FILES @@ -3,18 +3,18 @@ # 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-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327501134 -H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466617479 -H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985244652239 -H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055047508 -H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984900840107 -H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055047508 -H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880279302 -H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984903564356 -H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177510984 +H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327501148 +H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466617464 +H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985244652225 +H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055047494 +H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984900840121 +H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055047494 +H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880279260 +H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984903564313 +H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177511098 H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984177511282 -H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498649143 -H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498649143 +H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498649122 +H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498649122 h2o_vib.inp 8 8.0E-06 1465.672 tmol.inp 11 1.0E-12 -41.908538858132431 #EOF