From 542d4af9a4c1ff124e647fb44665d696fbf4ecd8 Mon Sep 17 00:00:00 2001 From: Hans Pabst Date: Wed, 13 May 2020 20:43:17 +0200 Subject: [PATCH] Exp radius (#913) * Folded exp_radius_base into exp_radius (it was only local to the module). * Reworked exp_radius to allow Bisection (1), GSS (2), or equidistant sampling (4). The advantage is to utilize small vectors that translate to vectorized implementation of EXP function. Documented source of performance regression (RPA/MP2) which is about returning radius=0 when taking the early exit. * Corrected documentation of exp_radius argument (threshold). Check for progress to fix cases where requested epsilon is too small wrt achievable precision. * All revised reference values are on top of the very original reference values (before any exp_radius related PRs). --- src/aobasis/ao_util.F | 155 +++++++------------- tests/Pimd/regtest-1/TEST_FILES | 4 +- tests/QMMM/QS/regtest-1/TEST_FILES | 22 +-- tests/QMMM/QS/regtest-3/TEST_FILES | 38 ++--- tests/QMMM/QS/regtest-4/TEST_FILES | 14 +- tests/QMMM/QS/regtest-image/TEST_FILES | 4 +- tests/QMMM/QS/regtest-lrigpw/TEST_FILES | 2 +- tests/QS/regtest-admm-1/TEST_FILES | 12 +- tests/QS/regtest-admm-2/TEST_FILES | 14 +- tests/QS/regtest-admm-3/TEST_FILES | 10 +- tests/QS/regtest-admm-4/TEST_FILES | 6 +- tests/QS/regtest-admm-dm/TEST_FILES | 12 +- tests/QS/regtest-almo-1/TEST_FILES | 14 +- tests/QS/regtest-almo-2/TEST_FILES | 6 +- tests/QS/regtest-almo-md/TEST_FILES | 12 +- tests/QS/regtest-as/TEST_FILES | 2 +- tests/QS/regtest-bs/TEST_FILES | 6 +- tests/QS/regtest-cdft-hirshfeld/TEST_FILES | 4 +- tests/QS/regtest-dft-vdw-corr-1/TEST_FILES | 4 +- tests/QS/regtest-dft-vdw-corr-2/TEST_FILES | 14 +- tests/QS/regtest-dft-vdw-corr-3/TEST_FILES | 2 +- tests/QS/regtest-dm-ls-scf-3/TEST_FILES | 10 +- tests/QS/regtest-dm-ls-scf-4/TEST_FILES | 28 ++-- tests/QS/regtest-elpa-2/TEST_FILES | 4 +- tests/QS/regtest-elpa-qr/TEST_FILES | 6 +- tests/QS/regtest-elpa/TEST_FILES | 2 +- tests/QS/regtest-embed/TEST_FILES | 4 +- tests/QS/regtest-fftw/TEST_FILES | 2 +- tests/QS/regtest-gapw-2/TEST_FILES | 2 +- tests/QS/regtest-gapw-4/TEST_FILES | 4 +- tests/QS/regtest-gapw/TEST_FILES | 16 +- tests/QS/regtest-gpw-1/TEST_FILES | 48 +++--- tests/QS/regtest-gpw-2-1/TEST_FILES | 12 +- tests/QS/regtest-gpw-2-2/TEST_FILES | 18 +-- tests/QS/regtest-gpw-2-3/TEST_FILES | 10 +- tests/QS/regtest-gpw-3/TEST_FILES | 42 +++--- tests/QS/regtest-gpw-4/TEST_FILES | 60 ++++---- tests/QS/regtest-gpw-5/TEST_FILES | 40 ++--- tests/QS/regtest-gpw-6-2/TEST_FILES | 8 +- tests/QS/regtest-gpw-6-3/TEST_FILES | 6 +- tests/QS/regtest-gpw-6-4/TEST_FILES | 4 +- tests/QS/regtest-gpw-7/TEST_FILES | 6 +- tests/QS/regtest-gpw-8/TEST_FILES | 16 +- tests/QS/regtest-gpw-9/TEST_FILES | 6 +- tests/QS/regtest-hfx-2/TEST_FILES | 12 +- tests/QS/regtest-hfx-ri/TEST_FILES | 6 +- tests/QS/regtest-hfx-wfn-fitting/TEST_FILES | 18 +-- tests/QS/regtest-hfx/TEST_FILES | 6 +- tests/QS/regtest-hirshfeld/TEST_FILES | 36 ++--- tests/QS/regtest-hole-funct/TEST_FILES | 12 +- tests/QS/regtest-hybrid-4/TEST_FILES | 12 +- tests/QS/regtest-kp-1/TEST_FILES | 18 +-- tests/QS/regtest-kp-2/TEST_FILES | 2 +- tests/QS/regtest-libxc/TEST_FILES | 14 +- tests/QS/regtest-linearscaling/TEST_FILES | 4 +- tests/QS/regtest-lrigpw/TEST_FILES | 4 +- tests/QS/regtest-ls-rtp/TEST_FILES | 10 +- tests/QS/regtest-lvlshift/TEST_FILES | 16 +- tests/QS/regtest-md-extrap/TEST_FILES | 22 +-- tests/QS/regtest-md-lgvregion/TEST_FILES | 14 +- tests/QS/regtest-meta/TEST_FILES | 2 +- tests/QS/regtest-mp2-2/TEST_FILES | 2 +- tests/QS/regtest-mp2-3/TEST_FILES | 4 +- tests/QS/regtest-mp2-grad/TEST_FILES | 8 +- tests/QS/regtest-mp2-stress/TEST_FILES | 4 +- tests/QS/regtest-nonortho/TEST_FILES | 10 +- tests/QS/regtest-ot-1-vib/TEST_FILES | 6 +- tests/QS/regtest-ot-1/TEST_FILES | 36 ++--- tests/QS/regtest-ot-2/TEST_FILES | 38 ++--- tests/QS/regtest-ot-refine-2/TEST_FILES | 48 +++--- tests/QS/regtest-ot-refine-3/TEST_FILES | 24 +-- tests/QS/regtest-ot-refine/TEST_FILES | 10 +- tests/QS/regtest-ot/TEST_FILES | 10 +- tests/QS/regtest-pao-1/TEST_FILES | 2 +- tests/QS/regtest-pao-2/TEST_FILES | 4 +- tests/QS/regtest-pao-4/TEST_FILES | 6 +- tests/QS/regtest-pexsi/TEST_FILES | 2 +- tests/QS/regtest-plus_u/TEST_FILES | 28 ++-- tests/QS/regtest-pod/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-2-1/TEST_FILES | 4 +- tests/QS/regtest-ri-mp2/TEST_FILES | 4 +- tests/QS/regtest-ri-rpa/TEST_FILES | 2 +- tests/QS/regtest-rtp-2/TEST_FILES | 4 +- tests/QS/regtest-rtp-3/TEST_FILES | 4 +- tests/QS/regtest-sccs-1/TEST_FILES | 4 +- tests/QS/regtest-sccs-2/TEST_FILES | 2 +- tests/QS/regtest-sccs-3/TEST_FILES | 4 +- tests/QS/regtest-stress/TEST_FILES | 2 +- tests/QS/regtest-xc/TEST_FILES | 8 +- tests/xTB/regtest-1/TEST_FILES | 6 +- tests/xTB/regtest-2/TEST_FILES | 4 +- tests/xTB/regtest-3/TEST_FILES | 12 +- tests/xTB/regtest-4/TEST_FILES | 22 +-- 93 files changed, 598 insertions(+), 649 deletions(-) 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