diff --git a/src/aobasis/ao_util.F b/src/aobasis/ao_util.F index 3e9973b9ab..89a0349f25 100644 --- a/src/aobasis/ao_util.F +++ b/src/aobasis/ao_util.F @@ -33,68 +33,68 @@ MODULE ao_util !MK sqrt* constants moved to mathconstants - REAL(KIND=dp), PARAMETER :: s_root1o4pi = 0.5_dp*oorootpi + REAL(KIND=dp), PARAMETER :: s_root1o4pi = 0.5_dp*oorootpi REAL(KIND=dp), PARAMETER :: root4pi = 2.0_dp*rootpi - REAL(KIND=dp), PARAMETER :: s_root3o4pi = sqrt3*s_root1o4pi + REAL(KIND=dp), PARAMETER :: s_root3o4pi = sqrt3*s_root1o4pi REAL(KIND=dp), PARAMETER :: root4pio3 = root4pi/sqrt3 REAL(KIND=dp), PARAMETER :: root4pio5 = root4pi/sqrt5 - REAL(KIND=dp), PARAMETER :: s_root15o4pi = sqrt15*s_root1o4pi + REAL(KIND=dp), PARAMETER :: s_root15o4pi = sqrt15*s_root1o4pi REAL(KIND=dp), PARAMETER :: root4pio15 = root4pi/sqrt15 - REAL(KIND=dp), PARAMETER :: s_root105o4pi = sqrt105*s_root1o4pi + REAL(KIND=dp), PARAMETER :: s_root105o4pi = sqrt105*s_root1o4pi REAL(KIND=dp), PARAMETER :: root4pio105 = root4pi/sqrt105 - REAL(KIND=dp), PARAMETER :: s_root1o16pi = 0.25_dp*oorootpi + REAL(KIND=dp), PARAMETER :: s_root1o16pi = 0.25_dp*oorootpi REAL(KIND=dp), PARAMETER :: root16pi = 4.0_dp*rootpi - REAL(KIND=dp), PARAMETER :: s_root5o16pi = sqrt5*s_root1o16pi + REAL(KIND=dp), PARAMETER :: s_root5o16pi = sqrt5*s_root1o16pi REAL(KIND=dp), PARAMETER :: root16pio5 = root16pi/sqrt5 - REAL(KIND=dp), PARAMETER :: s_2root5o16pi = 2.0_dp*s_root5o16pi + REAL(KIND=dp), PARAMETER :: s_2root5o16pi = 2.0_dp*s_root5o16pi REAL(KIND=dp), PARAMETER :: root16pio5o2 = root16pio5*0.5_dp - REAL(KIND=dp), PARAMETER :: s_3root5o16pi = 3.0_dp*s_root5o16pi + REAL(KIND=dp), PARAMETER :: s_3root5o16pi = 3.0_dp*s_root5o16pi REAL(KIND=dp), PARAMETER :: root16pio5o3 = root16pio5/3.0_dp - REAL(KIND=dp), PARAMETER :: s_18root5o16pi = 18.0_dp*s_root5o16pi + REAL(KIND=dp), PARAMETER :: s_18root5o16pi = 18.0_dp*s_root5o16pi REAL(KIND=dp), PARAMETER :: root16pio5o18 = root16pio5/18.0_dp - REAL(KIND=dp), PARAMETER :: s_2root7o16pi = 2.0_dp*sqrt7*s_root1o16pi + REAL(KIND=dp), PARAMETER :: s_2root7o16pi = 2.0_dp*sqrt7*s_root1o16pi REAL(KIND=dp), PARAMETER :: root16pio7o2 = root16pi/sqrt7*0.5_dp - REAL(KIND=dp), PARAMETER :: s_3root7o16pi = 3.0_dp*sqrt7*s_root1o16pi + REAL(KIND=dp), PARAMETER :: s_3root7o16pi = 3.0_dp*sqrt7*s_root1o16pi REAL(KIND=dp), PARAMETER :: root16pio7o3 = root16pi/sqrt7/3.0_dp - REAL(KIND=dp), PARAMETER :: s_root15o16pi = sqrt15*s_root1o16pi + REAL(KIND=dp), PARAMETER :: s_root15o16pi = sqrt15*s_root1o16pi REAL(KIND=dp), PARAMETER :: root16pio15 = root16pi/sqrt15 - REAL(KIND=dp), PARAMETER :: s_3root35o16pi = sqrt5*s_3root7o16pi + REAL(KIND=dp), PARAMETER :: s_3root35o16pi = sqrt5*s_3root7o16pi REAL(KIND=dp), PARAMETER :: root16pio35o3 = root16pio7o3/sqrt5 - REAL(KIND=dp), PARAMETER :: s_root105o16pi = 0.5_dp*s_root105o4pi - REAL(KIND=dp), PARAMETER :: root16pio105 = root4pio105*2.0_dp - REAL(KIND=dp), PARAMETER :: s_root1o32pi = 0.25_dp*sqrthalf*oorootpi - REAL(KIND=dp), PARAMETER :: root32pi = root16pi*sqrt2 - REAL(KIND=dp), PARAMETER :: s_3root5o32pi = 3.0_dp*sqrt5*s_root1o32pi - REAL(KIND=dp), PARAMETER :: root32pio5o3 = root32pi/sqrt5/3.0_dp - REAL(KIND=dp), PARAMETER :: s_9root5o32pi = 9.0_dp*sqrt5*s_root1o32pi - REAL(KIND=dp), PARAMETER :: root32pio5o9 = root32pi/sqrt5/9.0_dp - REAL(KIND=dp), PARAMETER :: s_12root5o32pi = 12.0_dp*sqrt5*s_root1o32pi - REAL(KIND=dp), PARAMETER :: root32pio5o12 = root32pi/sqrt5/12.0_dp - REAL(KIND=dp), PARAMETER :: s_root21o32pi = sqrt21*s_root1o32pi - REAL(KIND=dp), PARAMETER :: root32pio21 = root32pi/sqrt21 - REAL(KIND=dp), PARAMETER :: s_4root21o32pi = 4.0_dp*s_root21o32pi - REAL(KIND=dp), PARAMETER :: root32pio21o4 = root32pio21/4.0_dp - REAL(KIND=dp), PARAMETER :: s_root35o32pi = sqrt35*s_root1o32pi - REAL(KIND=dp), PARAMETER :: root32pio35 = root32pi/sqrt35 - REAL(KIND=dp), PARAMETER :: s_3root35o32pi = 3.0_dp*s_root35o32pi - REAL(KIND=dp), PARAMETER :: s_9root35o32pi = 9.0_dp*s_root35o32pi - REAL(KIND=dp), PARAMETER :: s_18root35o32pi = 18.0_dp*s_root35o32pi - REAL(KIND=dp), PARAMETER :: s_root1o64pi = 0.125_dp*oorootpi - REAL(KIND=dp), PARAMETER :: s_3root5o64pi = 3.0_dp*sqrt5*s_root1o64pi - REAL(KIND=dp), PARAMETER :: s_18root5o64pi = 18.0_dp*sqrt5*s_root1o64pi - REAL(KIND=dp), PARAMETER :: s_root1o256pi = 0.0625_dp*oorootpi - REAL(KIND=dp), PARAMETER :: s_3root1o256pi = 3.0_dp*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_9root1o256pi = 9.0_dp*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_18root1o256pi = 18.0_dp*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_24root1o256pi = 24.0_dp*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_72root1o256pi = 72.0_dp*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_3root35o256pi = 3.0_dp*sqrt35*s_root1o256pi - REAL(KIND=dp), PARAMETER :: s_18root35o256pi = 18.0_dp*sqrt35*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_root105o16pi = 0.5_dp*s_root105o4pi + REAL(KIND=dp), PARAMETER :: root16pio105 = root4pio105*2.0_dp + REAL(KIND=dp), PARAMETER :: s_root1o32pi = 0.25_dp*sqrthalf*oorootpi + REAL(KIND=dp), PARAMETER :: root32pi = root16pi*sqrt2 + REAL(KIND=dp), PARAMETER :: s_3root5o32pi = 3.0_dp*sqrt5*s_root1o32pi + REAL(KIND=dp), PARAMETER :: root32pio5o3 = root32pi/sqrt5/3.0_dp + REAL(KIND=dp), PARAMETER :: s_9root5o32pi = 9.0_dp*sqrt5*s_root1o32pi + REAL(KIND=dp), PARAMETER :: root32pio5o9 = root32pi/sqrt5/9.0_dp + REAL(KIND=dp), PARAMETER :: s_12root5o32pi = 12.0_dp*sqrt5*s_root1o32pi + REAL(KIND=dp), PARAMETER :: root32pio5o12 = root32pi/sqrt5/12.0_dp + REAL(KIND=dp), PARAMETER :: s_root21o32pi = sqrt21*s_root1o32pi + REAL(KIND=dp), PARAMETER :: root32pio21 = root32pi/sqrt21 + REAL(KIND=dp), PARAMETER :: s_4root21o32pi = 4.0_dp*s_root21o32pi + REAL(KIND=dp), PARAMETER :: root32pio21o4 = root32pio21/4.0_dp + REAL(KIND=dp), PARAMETER :: s_root35o32pi = sqrt35*s_root1o32pi + REAL(KIND=dp), PARAMETER :: root32pio35 = root32pi/sqrt35 + REAL(KIND=dp), PARAMETER :: s_3root35o32pi = 3.0_dp*s_root35o32pi + REAL(KIND=dp), PARAMETER :: s_9root35o32pi = 9.0_dp*s_root35o32pi + REAL(KIND=dp), PARAMETER :: s_18root35o32pi = 18.0_dp*s_root35o32pi + REAL(KIND=dp), PARAMETER :: s_root1o64pi = 0.125_dp*oorootpi + REAL(KIND=dp), PARAMETER :: s_3root5o64pi = 3.0_dp*sqrt5*s_root1o64pi + REAL(KIND=dp), PARAMETER :: s_18root5o64pi = 18.0_dp*sqrt5*s_root1o64pi + REAL(KIND=dp), PARAMETER :: s_root1o256pi = 0.0625_dp*oorootpi + REAL(KIND=dp), PARAMETER :: s_3root1o256pi = 3.0_dp*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_9root1o256pi = 9.0_dp*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_18root1o256pi = 18.0_dp*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_24root1o256pi = 24.0_dp*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_72root1o256pi = 72.0_dp*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_3root35o256pi = 3.0_dp*sqrt35*s_root1o256pi + REAL(KIND=dp), PARAMETER :: s_18root35o256pi = 18.0_dp*sqrt35*s_root1o256pi ! *** Public subroutines *** PUBLIC :: exp_radius, & - exp_radius_fast, & + exp_radius_base, & exp_radius_very_extended, & gauss_exponent, & gaussint_sph, & @@ -142,24 +142,24 @@ CONTAINS !> \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; ensures (rlow, radius] are not approximated. +!> \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_fast(l, alpha, threshold, prefactor, rlow, maxiter) RESULT(radius) + 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(OUT), OPTIONAL :: rlow + REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: rlow INTEGER, INTENT(INOUT), OPTIONAL :: maxiter REAL(KIND=dp) :: radius - CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius_fast', & + CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius_base', & routineP = moduleN//':'//routineN - REAL(KIND=dp), PARAMETER :: scale_init = 0.1_dp, scale_max = 1.2_dp, & - step = 1.0_dp + 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, ds, g, h, r, s, t + REAL(KIND=dp) :: a, d, g, r, t t = ABS(threshold) d = ABS(prefactor) @@ -167,14 +167,13 @@ CONTAINS r = SQRT(0.5_dp*REAL(l, dp)/a) ! facilitate early exit - IF (PRESENT(rlow)) THEN - rlow = r - ENDIF + IF (PRESENT(rlow)) r = MAX(r, rlow) - g = MERGE(d*EXP(-a*r*r)*r**l, d, l .NE. 0) + 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 - radius = r + IF (PRESENT(rlow)) rlow = r RETURN ENDIF @@ -184,71 +183,18 @@ CONTAINS n = HUGE(i) ENDIF - s = r + MAX(MIN(scale_init*r, step), t) - radius = s; ds = 1.0_dp + radius = r*scale_next + step DO i = 1, n - h = d*radius**l*EXP(-a*radius*radius) - ! threshold reached or no progress - IF (MIN(g, h) .LT. t) EXIT - ! record previous progress - IF (0.0_dp .LT. r) ds = radius**2/r - IF (h .LT. g) THEN - ! estimated next radius - s = (radius*g - r*h)/(g - h) - ! adjusted progress - s = MIN(MAX(s, ds*r), scale_max*radius) - ELSE - s = MAX(s, scale_max*radius) - ENDIF - r = radius; radius = s; g = h + 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 - ! postcondition: rlow <= radius - IF (r .LE. radius) THEN - IF (PRESENT(rlow)) rlow = r - ELSE - IF (PRESENT(rlow)) rlow = radius - radius = r - ENDIF + IF (PRESENT(maxiter)) maxiter = i + IF (PRESENT(rlow)) rlow = r + CPASSERT(radius .EQ. radius) ! NaN - IF (PRESENT(maxiter)) THEN - ! avoid system calls in tight/arithmetic loops - IF (maxiter .LT. i) THEN - CPABORT("Maximum number of iterations reached") - ENDIF - maxiter = i - ENDIF - END FUNCTION exp_radius_fast - -! ************************************************************************************************** -!> \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 epsabs Optional interval width of bracketed radius (automatically chosen if not present). -!> \return Calculated radius of the Gaussian function such that g(r) < threshold. -! ************************************************************************************************** - FUNCTION exp_radius_simple(l, alpha, threshold, prefactor, epsabs) RESULT(radius) - INTEGER, INTENT(IN) :: l - REAL(KIND=dp), INTENT(IN) :: alpha, threshold, prefactor - REAL(KIND=dp), INTENT(IN), OPTIONAL :: epsabs - REAL(KIND=dp) :: radius - - CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius_simple', & - routineP = moduleN//':'//routineN - - REAL(KIND=dp) :: absiter - - IF (PRESENT(epsabs)) THEN - absiter = epsabs - ELSE ! arbitrary scaled epsilon? - absiter = EPSILON(absiter)*(1.0E-12_dp/2.22044604925031E-16_dp) - ENDIF - - radius = exp_radius_fast(l, alpha, threshold, prefactor, absiter) - END FUNCTION exp_radius_simple + END FUNCTION exp_radius_base ! ************************************************************************************************** !> \brief The radius of a primitive Gaussian function for a given threshold @@ -259,21 +205,15 @@ CONTAINS !> \param threshold Threshold for radius. !> \param prefactor Prefactor of the Gaussian function (e.g. a contraction !> coefficient). -!> \param epsabs Convergence criterion -!> \param epsrel ... -!> \param rlow Optional lower bound radius when searching maximum radius +!> \param epsabs Absolute tolerance (radius) +!> \param epsrel Relative tolerance (radius) +!> \param rlow Optional lower bound radius, e.g., when searching maximum radius !> \return Calculated radius of the Gaussian function -!> \date 26.02.1999 -!> \par History -!> - Modified to bisection to avoid division by zero (01.2002, Joost) -!> - that means the old version contains bugs .......(04.2002, Joost) -!> so keep this one ... -!> - Golden Section Search (GSS), several tweaks (06.2019, HansP) !> \par Variables !> - g : The function g(r). -!> - maxiter: Maximum number of iterations. -!> \author MK -!> \version 2.0 +!> - itermax: Maximum number of iterations. +!> - contract: 0.62 - Golden Section Search (GSS) +!> 0.50 - original approach (Bisection) ! ************************************************************************************************** FUNCTION exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow) RESULT(radius) INTEGER, INTENT(IN) :: l @@ -282,17 +222,20 @@ CONTAINS REAL(KIND=dp) :: radius CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius', routineP = moduleN//':'//routineN - INTEGER, PARAMETER :: maxiter = 5000 - REAL(KIND=dp), PARAMETER :: contract = 0.38_dp, logc = LOG(MAX(1.0_dp - contract, contract)) + 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) - INTEGER :: iter, neps - REAL(KIND=dp) :: a, absiter, d, eps, g, r0, r1, rd, rg, t + INTEGER :: iter, iterexit + REAL(KIND=dp) :: a, c, d, eps, g, r0, r1, rd, t + + CPASSERT(cocntrct .LE. contract) IF (l .LT. 0) THEN CPABORT("The angular momentum quantum number is negative") ENDIF - IF (alpha == 0.0_dp) THEN + IF (alpha .EQ. 0.0_dp) THEN CPABORT("The Gaussian function exponent is zero") ELSE a = ABS(alpha) @@ -304,57 +247,49 @@ CONTAINS CPABORT("The requested threshold is zero") ENDIF - IF (PRESENT(epsabs)) THEN - absiter = epsabs - ELSE - absiter = EPSILON(absiter)*(1.0E-12_dp/2.22044604925031E-16_dp) - ENDIF - d = ABS(prefactor) - iter = maxiter + iter = itermax + r0 = 0.0_dp - ! aim for data-dependent iterations only in exp_radius_fast (approximative) - r1 = exp_radius_fast(l, a, t, d, rlow=r0, maxiter=iter) + ! facilitate early exit + IF (PRESENT(rlow)) r0 = MAX(r0, rlow) - ! facilitate early exit (e.g., search maximum radius) - IF (PRESENT(rlow)) r0 = MAX(rlow, r0) - IF (r0 .GE. r1) THEN ! early exit - radius = r0 - RETURN - ENDIF - CPASSERT(r0 .LE. r1) + ! 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 - ! calculate trip count (deterministic after exp_radius_fast) - IF (PRESENT(epsrel)) THEN - eps = MIN(absiter, epsrel*r1) + ! consider absolute and relative accuracy (interval width) + IF (PRESENT(epsabs)) THEN + eps = epsabs ELSE - eps = absiter + eps = EPSILON(0.0_dp)*(1.0E-12_dp/2.22044604925031E-16_dp) ENDIF + IF (PRESENT(epsrel)) eps = MIN(eps, epsrel*r0) - ! GSS/CEILING is slightly faster - rd = r1 - r0 - IF (eps .LT. rd) THEN - neps = CEILING(LOG(REAL(eps/rd, KIND=sp))/logc) - ELSE - neps = 1 + 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 + ENDDO + IF (iter .EQ. itermax) THEN + CPABORT("Maximum number of iterations reached") ENDIF - - IF (iter + neps .LT. maxiter) THEN - DO iter = 1, neps - rg = r0 + rd*contract ! Golden Section - g = d*rg**l*EXP(-a*rg*rg) - IF (g .LT. t) THEN - r1 = rg ! interval [r0, rg) - ELSE - r0 = rg ! interval [rg, r1) - ENDIF - rd = r1 - r0 - ENDDO - radius = rg - ELSE - CPABORT("Maximum number of iterations exceeded") - ENDIF - CPASSERT(radius .EQ. radius) ! NaN + radius = r1 END FUNCTION exp_radius diff --git a/tests/Pimd/regtest-1/TEST_FILES b/tests/Pimd/regtest-1/TEST_FILES index e39004b586..4eaa2a0602 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 -17.137404051350341 -h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082760319 +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_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 c0d5c60247..e298c5d420 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 -5.23877205342837 -H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092184247 +Ar-qmmm.inp 1 4e-12 -5.2387720527083701 +H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909 H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.83342020737232 +H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582 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 -16.78375982393495 -H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479548496 -H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402792 -H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.69361998788409 -H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277409 -H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721446 -H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399322 +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-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-13.inp 1 2e-13 -16.67363982385439 -H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276 +H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277 H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 -H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059584 +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 -33.47241414134916 -H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620360555 +H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134169 +H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620359779 #EOF diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES index 65824ba5b6..e364b5283d 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -6,8 +6,8 @@ #GEEP library H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692 H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071 -H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862432 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633762 +H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245 +H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922 H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049 H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665 H2O-qmmm-gauss-14-geep-8.inp 1 3e-14 -12.91621682584684 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 62fd03890d..597b101e3b 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -7,7 +7,7 @@ H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708 H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121 H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743038 +H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678 H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718 H2O-qmmm-gauss-14-geep-7.inp 1 4e-14 -12.92123918724425 H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index cd78e4a762..3ceeb10664 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 -27.99541166136628 -C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935897257 -C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.56442037600000 -C4H10-qmmm-gauss-3.inp 1 6e-14 -16.28646466179529 -C4H10-qmmm-gauss-4.inp 1 3e-14 -14.20640099570507 -C4H10-qmmm-gauss-5.inp 1 4e-14 -14.20640099570508 -C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099570519 -C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856835872 -C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.55938090770000 +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 -69.418645194200000 +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 -487.25602645428444 -sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898445521676 -sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714100244793 +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 constr.inp 7 7e-12 -28.231415141199999 # different parallel scheme -C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099570519 +C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996 # hbonds selective constraints on QM and MM subsystems -constr_hb_mm.inp 1 7e-14 -30.72831524249939 -constr_hb_qm.inp 1 8e-14 -30.55019251858976 +constr_hb_mm.inp 1 7e-14 -30.728315242426049 +constr_hb_qm.inp 1 8e-14 -30.55019251857215 #constraints -water_3_dist.inp 2 1.0E-14 -0.171314409829E+02 +water_3_dist.inp 2 1.0E-14 -0.171314409831E+02 #EOF diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index 484229d426..181625fc0a 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 -0.08375440743104 -crys_per_qmmm_anal.inp 1 4e-11 -0.03306937255942 -crys_per_qmmm_spln.inp 1 3e-11 -0.03306936691240 +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 # none calculation + periodic -> switch off periodic -crys_per_qmmm_none.inp 1 7e-12 -0.08375440743127 +crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997 # check zero of the potential for charged QM systems acn-qmmm-re.inp 1 1e-12 -14.78512402427952 # check a qm/mm nasty topology -acn-conn-1.inp 1 2e-10 -291.98858229071897 -wat_nacl.inp 11 8e-14 -16.691503876237221 +acn-conn-1.inp 1 2e-10 -291.98859636945974 +wat_nacl.inp 11 8e-14 -16.691503876219247 #EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index 6eccb24de3..167b5feda7 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 -1.15440438003552 +Cu-H2-qmmm-image-2.inp 1 4e-12 -1.1544043800683801 Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 -Cu-H2-qmmm-image-4.inp 1 9e-14 -1.11520145054578 +Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301 #EOF diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES index 0c62a21950..fa0e804eb8 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 -28.00745026098937 +C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026096176 #EOF diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index 72a652ec24..66d088ff38 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 -7.36936246289016 -CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246289018 +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 -7.39804794173841 -CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636703809 +CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794173857 +CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636703817 CH3-BP-NO_CORR_GAPW.inp 1 5e-13 -38.83705343348557 -H2O-admm-emd.inp 2 1.0E-14 -0.167643118101E+02 +H2O-admm-emd.inp 2 1.0E-14 -0.167643118100E+02 #EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index db62fa5c8b..4595ebf4cf 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 -7.36936246289017 -CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080372592 -CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246289017 -CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080372592 -CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057523350 -CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057523349 -CH4-BP-NONE.inp 1 2e-13 -8.07630758921014 +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 #EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES index 9855380a4e..3aba11df3e 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 -8.07712136199088 -CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057523350 -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185106466 -CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057523350 -CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185106466 +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 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 e65de843e6..9f729d30ad 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 -34.07703448825323 -2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.07711205541565 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448825323 +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 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 6ec207bbbb..a487b71fa5 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 -7.36936245524621 +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 -7.39804787150189 -CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758921034 -CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135365397 -2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.07703448825323 +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 H2+-BLOCKED-NONE_DM.inp 1 3e-13 -0.45795647554813002 #EOF diff --git a/tests/QS/regtest-all-electron/TEST_FILES b/tests/QS/regtest-all-electron/TEST_FILES index af7cf3ae04..6d0214c20e 100644 --- a/tests/QS/regtest-all-electron/TEST_FILES +++ b/tests/QS/regtest-all-electron/TEST_FILES @@ -1,4 +1,4 @@ -H2O-xrd.inp 26 1.0E-14 -9.9999991393 -H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990358 +H2O-xrd.inp 26 1.0E-14 -9.9999991403 +H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366 NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244 #EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index 32df411711..0ec1ce2222 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 -137.653122952338663 -almo-guess.inp 11 1e-11 -137.653042901612196 -almo-scf.inp 11 1e-11 -137.652214091972866 -almo-d.inp 11 9e-12 -85.963944796990418 -almo-fullx.inp 11 1e-12 -137.653899525726672 -almo-fullx-then-scf.inp 11 1e-12 -137.653043395902074 -almo-then-wannier.inp 11 1e-12 -137.653091054079539 +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 #EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index dc65751331..361c7a000d 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 -137.653869658135051 -almo-no-deloc.inp 11 9e-12 -137.557304851085945 +almo-fullx.inp 11 1e-11 -137.653869656252283 +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 -115.006279652534914 -LiF.inp 11 3e-12 -127.539319484261966 +ion-pair.inp 11 1e-13 -115.006279651037687 +LiF.inp 11 3e-12 -127.539319485162494 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 a047b84109..f93f4b50b7 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 -136.705845207940456 -almo-md-full-x-then-scf.inp 11 1.e-12 -136.986095054173205 -almo-md-no-aspc.inp 11 1.e-12 -136.473484272408740 -xalmo-scf-md.inp 11 1.e-12 -136.705599284114754 -almo-md.inp 11 1.e-12 -136.622582484364443 -almo-md-wannier.inp 11 1.e-12 -136.473478973841566 +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 #EOF diff --git a/tests/QS/regtest-as/TEST_FILES b/tests/QS/regtest-as/TEST_FILES index 7dadb8c0fa..22fb938fce 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 -17.12434837182788 +h2o.inp 1 1e-12 -17.12434837099559 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 098cd9754a..41e69703fb 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 -183.77482834007620 -cu2cl6_m3_std.inp 1 8e-11 -169.43148331435327 +cu2cl6_m1_std.inp 1 2e-11 -183.77482833875405 +cu2cl6_m3_std.inp 1 8e-11 -169.43148337857346 cu2cl6_m1_clp6cud9.inp 1 5e-13 -183.98920658853234 -cu2cl6_m3_clp6cud9.inp 1 5e-13 -183.76051965946334 +cu2cl6_m3_clp6cud9.inp 1 5e-13 -183.76051965991530 o2.inp 1 5e-13 -31.67129696553070 #EOF diff --git a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES index 83bdb24ad6..6813493d96 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES +++ b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES @@ -3,16 +3,16 @@ # see regtest/TEST_FILES # HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -HeH-cdft-state-1.inp 71 5e-08 0.161055970489 -HeH-cdft-state-2.inp 71 1e-09 1.849710983859 +HeH-cdft-state-1.inp 71 5e-08 0.161058337228 +HeH-cdft-state-2.inp 71 1e-09 1.849710970513 # These tests compute the electronic coupling and related quantities # Coupling via rotation -HeH-mixed-cdft-1.inp 73 5e-10 204.356338308164 +HeH-mixed-cdft-1.inp 73 5e-10 204.357138287654 # Coupling via Lowdin orthogonalization -HeH-mixed-cdft-2.inp 76 5e-10 154.149317064380 +HeH-mixed-cdft-2.inp 76 5e-10 154.149819062673 # CDFT-CI -HeH-mixed-cdft-3.inp 77 3e-12 -2.80477611093677 +HeH-mixed-cdft-3.inp 77 3e-12 -2.80477609770094 # Rerun some tests using parallel mode (NGROUPS 2) # Electronic coupling and related -HeH-mixed-cdft-8.inp 73 5e-10 204.356338308164 +HeH-mixed-cdft-8.inp 73 5e-10 204.357138287651 #EOF diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES index eb0efd9f9b..229ac927ad 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 1.135281643324 -HeH-cdft-2.inp 71 2e-11 1.681172803968 +HeH-cdft-1.inp 71 3e-11 1.135281644085 +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 1.567706385572 +HeH-cdft-4.inp 71 2e-11 1.567706385953 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES index 22a17da38a..84f82c3bbd 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 -16.132333052132331 +ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052093834 # 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 -0.01190472609995 +dftd3src2.inp 33 1.0E-14 -0.01190472609911 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index b01863b960..025296bea1 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -1,17 +1,17 @@ -H2-big-1.inp 11 2e-13 -27.808422428028834 -H2-big-2.inp 11 1e-13 -27.808422428515964 -H2-big-3.inp 11 7e-13 -27.808586771693690 -H2-big-4.inp 11 6e-13 -27.808505541789739 -H2-big-5.inp 11 2e-13 -18.233645556477356 -H2-big-6.inp 11 2e-13 -18.233645556477356 -H2-big-7.inp 11 2e-13 -27.808422428028834 -H2-big-8.inp 11 2e-13 -27.808422428028834 -H2-big-9.inp 11 2e-12 -27.808396009044440 +H2-big-1.inp 11 2e-13 -27.808422055041142 +H2-big-2.inp 11 1e-13 -27.808422055528268 +H2-big-3.inp 11 7e-13 -27.808586398678841 +H2-big-4.inp 11 6e-13 -27.808505168773813 +H2-big-5.inp 11 2e-13 -18.233645147453636 +H2-big-6.inp 11 2e-13 -18.233645147453636 +H2-big-7.inp 11 2e-13 -27.808422055041142 +H2-big-8.inp 11 2e-13 -27.808422055041142 +H2-big-9.inp 11 2e-12 -27.808395635731472 H2-big-10.inp 11 3e-07 -27.86156878152865 H2-big-11.inp 11 3e-06 -27.861528192732166 -H2-big-12.inp 11 2e-13 -27.808422428028834 +H2-big-12.inp 11 2e-13 -27.808422055041142 H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 -H2-big-nimages.inp 11 2e-13 -27.808422428028834 +H2-big-nimages.inp 11 2e-13 -27.808422055041149 H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187281046839 H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566467816537354 H2O-32-dftb-ls-3.inp 11 1e-14 -65.156508566365304 diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index fad2abc5c7..c46476f2af 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,20 +1,20 @@ H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508767453730 H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509052448342 H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186126112359 -H2_curvy-1.inp 11 1e-13 -27.808687660893369 -H2_curvy-2.inp 11 2e-13 -27.808687660893362 -H2_curvy-3.inp 11 1e-13 -27.808687660893369 +H2_curvy-1.inp 11 1e-13 -27.808687287777047 +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 -17.178459065027873 -H2O-dft-ecube.inp 11 1e-13 -51.496123151261166 +H2O-ewindow-01.inp 11 2e-13 -17.178459065017723 +H2O-dft-ecube.inp 11 1e-13 -51.496123150109 H2O-dipole.inp 39 1.0E-14 0.48621122999999999 -H2O-restart-write.inp 11 1e-13 -51.496123151261166 -H2O-restart-read.inp 11 3e-13 -51.496123420293834 -H2O-restart-read-curvy.inp 11 2e-13 -51.496124075570528 +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-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 -ch4_DIIS-TRS4.inp 11 2e-14 -7.995026750654619 -cho_DIIS-TRS4.inp 11 2e-14 -22.137028020222075 +ch4_DIIS-TRS4.inp 11 2e-14 -7.995026750654139 +cho_DIIS-TRS4.inp 11 2e-14 -22.137028020221496 C_TRS4.inp 11 2e-04 -5.308503835702582 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES index 48958f4332..0e7e30a05b 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 -17.031737705909567 -H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705909567 -H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715857194 -H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702675137 -H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600349427 -H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706153447 -H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706153443 -H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706153443 -H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706153372 -H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706159880 -H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705909563 -H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705909567 -H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706153443 -H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706153443 +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 #EOF diff --git a/tests/QS/regtest-elpa-2/TEST_FILES b/tests/QS/regtest-elpa-2/TEST_FILES index d7de9ef8a6..22da318004 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 -16.973327967454757 +H2O-elpa-redistribute.inp 11 2e-14 -16.973327967225579 # 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 -16.973327967454757 +H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327967225579 #EOF diff --git a/tests/QS/regtest-elpa/TEST_FILES b/tests/QS/regtest-elpa/TEST_FILES index 6953c56698..7d4c99e901 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 -17.14603641589979 +H2O-6.inp 1 2e-14 -17.14603641576940 #EOF diff --git a/tests/QS/regtest-embed/TEST_FILES b/tests/QS/regtest-embed/TEST_FILES index 592064dca7..88a8c97d62 100644 --- a/tests/QS/regtest-embed/TEST_FILES +++ b/tests/QS/regtest-embed/TEST_FILES @@ -1,6 +1,6 @@ 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 -18.361088110969373 +H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.3610866706 H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.9755218059 H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029723471 H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029723455 diff --git a/tests/QS/regtest-fftw/TEST_FILES b/tests/QS/regtest-fftw/TEST_FILES index e11a006c3b..60ead59eda 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 -28.149134441262337 +H2-big-1.inp 11 2e-13 -28.149134409271145 #EOF diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index 81f10a7548..e35e23eb5e 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -8,7 +8,7 @@ Li-ROKS.inp 1 3e-14 -7.3389104099416302 NO2-ROKS.inp 1 1.0E-14 -203.77833570931807 # Level-shifting for ROKS -C-levelshift.inp 1 3e-13 -37.44694658445657 +C-levelshift.inp 1 3e-13 -37.446946584782182 # Check restart for nmo = 0 H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571 H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index 3bec02b3d1..3b1ce3448f 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 -16.14000416672869 -H2O_Hnopaw_pp.inp 1 2e-12 -14.67449630545589 +H2O_allnopaw.inp 1 1e-11 -16.14000416589933 +H2O_Hnopaw_pp.inp 1 2e-12 -14.67449624330570 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 @@ -27,8 +27,8 @@ H2O_Onopaw_gop.inp 1 1e-13 # GAPW element with local basis > number of projectors Fe.inp 1 6e-14 -1169.32261586004188 # GAPW with an external potential -H2O_constant_extpot_GAPW.inp 1 2e-13 -17.15693243214288 -H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477357510 +H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339 +H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598 #XAS with for beta channel O2_xas_beta_spin.inp 84 2e-14 -20.79715367779695 #EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 7b0d06c6f6..243ba466f6 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -4,8 +4,8 @@ # 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 -17.160345064142241 -H2O-gapw-all.inp 1 1.0E-14 -75.881299011769760 +H2O-gapw-gth.inp 1 3e-14 -17.16034506414413 +H2O-gapw-all.inp 1 1.0E-14 -75.88129901176967 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 @@ -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 -17.160345064142241 +H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414413 # localization with non orthorhombic cell -H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710709523 +H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710714778 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 -11.25667348810099 -H2S-gapw-ot.inp 1 1e-12 -11.03318649953536 -H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225834188 +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 # 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 b2ca7834ab..c3cae9363a 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/TEST_FILES @@ -9,10 +9,10 @@ NO2_lsd.inp 1 5e-14 Ar-2.inp 1 3e-13 -21.04944232945005 Ar-3.inp 1 1e-8 -21.04610861679239 H2O_tddfpt.inp 0 -H2O-tddfpt-saop.inp 1 1e-13 -17.25120086994900 +H2O-tddfpt-saop.inp 1 1e-13 -17.25120086998612 Ar-4.inp 1 4e-13 -21.02354170107187 Ar-5.inp 1 4e-13 -20.99356122928001 -pyridine.inp 1 2e-13 -57.88808977385042 +pyridine.inp 1 2e-13 -57.88808976704693 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 @@ -28,8 +28,8 @@ Ar-13.inp 1 8e-13 - K2.inp 1 8e-12 -0.37652979291129 H2.inp 1 1.0E-14 -1.06345574964568 # printing of structure data -H2O-geoopt.inp 1 8e-14 -17.15265559030271 -H2O-fixed.inp 1 4e-14 -17.15247383385330 +H2O-geoopt.inp 1 8e-14 -17.15265558939335 +H2O-fixed.inp 1 4e-14 -17.15247383311236 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 -17.06757316764298 -core_pp_2.inp 1 3e-14 -16.52445511275306 +core_pp_1.inp 1 8e-14 -17.06757316648271 +core_pp_2.inp 1 3e-14 -16.52445511117634 # 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 -17.64549061996235 +H2O-none.inp 1 3e-14 -17.64549062021283 # Test printing of sparse matrices without headers -H2O-noheader.inp 1 3e-14 -17.64549061996235 +H2O-noheader.inp 1 3e-14 -17.64549062021283 # extended pseudopotentials -h4.t1.inp 1 4e-14 -2.09271001056995 -h4.t2.inp 1 2e-13 -1.16908577343195 -h4.t3.inp 1 9e-14 -2.02728809228035 -h4.t4.inp 1 6e-14 2.20545334175535 -h4.t5.inp 1 4e-14 -2.09271001056995 -h2.t1.inp 1 9e-14 -1.13667556231800 -h2.t2.inp 1 5e-14 -1.13667556231800 +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 # EV93 xc functional -Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473084 -Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606267 -Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912685471 -Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054496680774 -Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904859 +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 +Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054496680776 +Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904862 # debug -Ne_debug.inp 1 1e-13 -34.33457110264359 +Ne_debug.inp 1 1e-13 -34.33457110264324 # 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 66e43e963e..5245f57cc2 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 -17.14619644948662 -H2O-3.inp 1 4e-14 -17.14553123453403 -H2O-4.inp 1 3e-14 -17.14677584575296 +H2O-2.inp 1 3e-14 -17.14619644954343 +H2O-3.inp 1 4e-14 -17.14553123459507 +H2O-4.inp 1 3e-14 -17.14677584574921 # core ham bug -ZrO.inp 1 5e-14 -62.20520122490542 +ZrO.inp 1 5e-14 -62.20520122489687 # new xc routines -Ar-12.inp 1 3e-13 -21.04251997602561 -Ar-13.inp 1 8e-13 -21.12624105476780 +Ar-12.inp 1 3e-13 -21.04251997602562 +Ar-13.inp 1 8e-13 -21.12624105476781 # 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 d67f63ad4a..80ba03cb58 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -1,13 +1,13 @@ -H2O-meta_kinds.inp 1 4e-14 -17.161666748430320 -H2O-meta.inp 1 2e-14 -17.161683538661120 -H2O-meta_res0.inp 1 4e-14 -17.161737741367350 -H2O-meta_res1.inp 1 3e-14 -17.162007590211889 -H2O-meta_res2.inp 1 1.0E-14 -17.160191891409990 -H2O-meta_res3.inp 1 3e-14 -17.162113836624730 +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 # tpss -H2O-tpss.inp 1 2e-13 -34.47564039700652 +H2O-tpss.inp 1 2e-13 -34.47564039699695 # tpss new input -H2O-tpss_new.inp 1 2e-13 -34.47564039700652 +H2O-tpss_new.inp 1 2e-13 -34.47564039699695 # farming farming.inp 0 #more checking on metadynamics RESTART diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES index b8ae2638bc..d937d6a5a3 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 -16.50121471894000 -hcn_meta_coord.inp 1 4e-14 -16.65113632018041 -hcn_meta_chaincoord.inp 1 7e-14 -16.64019903506155 -hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903506155 +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 # 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 -34.34058398103507 +H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035 #EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index 27e7d56b19..1e8e6fbd69 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -11,9 +11,9 @@ 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 -17.15579833555739 -H2O-bloechl-Spl.inp 1 4e-14 -17.15578542677489 -H2O-bloechl-restraint.inp 1 3e-12 -17.14839328297982 +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 # S**2 CN.inp 4 1.0E-14 0.751382 # testing of distributed rs grids @@ -23,15 +23,15 @@ rsgrid-dist-1.inp 1 3e-11 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 -1.270984 -3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.270984 +3H2O_bsse.inp 5 1.0E-14 -1.271064 +3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271064 OH-H2O-bsse.inp 5 1.0E-14 -0.112213 # Langevin dynamics -H2O-langevin-1.inp 1 1.0E-14 -17.14549194483670 -H2O-langevin-2.inp 1 1.0E-14 -17.14566019292594 +H2O-langevin-1.inp 1 1.0E-14 -17.14549194476885 +H2O-langevin-2.inp 1 1.0E-14 -17.14566019283229 #Ref grid -H2O-ref-1.inp 1 2e-14 -17.14023455404025 -H2O-ref-2.inp 1 3e-14 -17.14023455922942 +H2O-ref-1.inp 1 2e-14 -17.14023455321637 +H2O-ref-2.inp 1 3e-14 -17.14023455851630 # All-to-all single communication in parallel runs H2O-ata.inp 1 2e-08 -17.14619639410385 # Lowdin charges @@ -39,30 +39,30 @@ CN-lowdin.inp 41 1.0E-14 # High-spin restricted open Kohn-Sham H-ROKS.inp 1 4e-14 -0.47437344090952999 N-ROKS.inp 1 2e-13 -9.72861898224368 -O2-ROKS.inp 1 1.0E-14 -31.86289250231205 +O2-ROKS.inp 1 1.0E-14 -31.86289250203134 # 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 #XC_FUN NONE -H2O-xc_none.inp 1 5e-14 -13.34544324461909 +H2O-xc_none.inp 1 5e-14 -13.34544415952613 # 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 -17.15330027360940 +rsgrid-dist-2.inp 1 3e-14 -17.15330029002257 # 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 -17.10554012904802 -ghost_overlap_vdw.inp 1 7e-14 -17.10561529975532 +ghost_overlap.inp 1 7e-14 -17.10554013276377 +ghost_overlap_vdw.inp 1 7e-14 -17.10561530347107 # 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 -31.86509210074004 -H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069268692 -O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209598358 +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 #EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index f90f2ecf0f..ba7b1c3117 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 -17.14546535896303 +H2O-5.inp 1 2e-14 -17.14546535885302 # the added_MOs keyword -H2O-6.inp 1 2e-14 -17.14603641589979 +H2O-6.inp 1 2e-14 -17.14603641577057 # tests BFGS and LBFGS and CG -H2-geo-1.inp 1 2e-11 -0.58531808504868 -H2-geo-2.inp 1 2e-14 -1.12365243716062 -H2-geo-3.inp 1 4e-14 -1.12364549810762 -H2-geo-4.inp 1 8e-13 -1.09108573600597 -H2-geo-5.inp 1 1E-11 -1.15154865139658 +H2-geo-1.inp 1 2e-11 -0.58531808517407002 +H2-geo-2.inp 1 2e-14 -1.12365243716306 +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 # some problems with CU -Cu.inp 1 5.0E-14 -64.51883502594258 +Cu.inp 1 5.0E-14 -64.51883502593090 # test derivatives and keywords H2O-debug-1.inp 1 3e-14 -8.12084591824419 -H2O-debug-2.inp 1 1.0E-14 -16.00183627255919 -H2O-debug-3.inp 1 4e-14 -15.74262975093033 -H2O-debug-4.inp 1 4e-14 -15.74262975093033 +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-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 -14.34735860769584 +C2H4-meta.inp 1 7e-14 -14.34735860769307 # improved atomic_kind -test-pdb.inp 1 3e-13 -115.77996963521426 +test-pdb.inp 1 3e-13 -115.77996962493103 # 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 -17.16168353866112 +H2O-meta_g.inp 1 2e-14 -17.16168353864566 #Colvar for hydronium -H2O-meta_hydro.inp 1 1e-13 -77.65379785778282 +H2O-meta_hydro.inp 1 1e-13 -77.65379785712791 #NPT ensemble with QS -H2O-7.inp 1 3e-14 -17.14737299466773 +H2O-7.inp 1 3e-14 -17.14737299477585 #test wavelet based poisson solver for different boundary conditions -H2O_wavelet_free.inp 1 1e-13 -16.59417144706148 -H2O_wavelet_free2.inp 1 3e-14 -16.58217277114448 -H2O_wavelet_XZ.inp 1 3e-14 -16.58705134773117 +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 #function to compute splined values - distributed grids NO2-EFG-1.inp 19 7e-09 0.2895206349779316 -H2O-8.inp 1 2e-13 -16.99998002341995 -H2O-9.inp 1 2e-13 -17.16151288984334 +H2O-8.inp 1 2e-13 -16.99998002341023 +H2O-9.inp 1 2e-13 -17.16151288983608 # 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 -17.10569678219769 -basis_none_2.inp 1 2e-12 -17.11076726203010 +basis_none_1.inp 1 3e-12 -17.10569678703742 +basis_none_2.inp 1 2e-12 -17.11076726662862 # 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 -17.09951346505837 -h2o-diag.inp 1 6e-14 -16.10105775728189 -h2o-diag-sub.inp 1 6e-14 -17.10796280889925 -h2o-otdiag-lsd.inp 1 1E-13 -12.43939516904567 +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 #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 -17.165089832271374 -H2O-read_cube.inp 11 3e-12 -17.165069594758052 +H2O-analytic_vee.inp 11 3e-12 -17.165089831978857 +H2O-read_cube.inp 11 3e-12 -17.165069594465521 # welltempered metadynamics -2H2O_meta_welltemp.inp 1 4e-14 -34.16302155143980 -ND3_meta_welltemp.inp 1 2e-14 -11.80921591725694 +2H2O_meta_welltemp.inp 1 4e-14 -34.16302155141452 +ND3_meta_welltemp.inp 1 2e-14 -11.80921591725914 # gapw + npt -H2O-gapw.inp 1 3e-14 -17.13880431617800 +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 8d52012f2f..0d32b02342 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ b/tests/QS/regtest-gpw-5/TEST_FILES @@ -8,7 +8,7 @@ si8_pmix.inp 1 7e-14 - 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 -31.161487517113920 +si8_pulay_md.inp 1 2e-14 -31.16148751725105 si8_pulay_skip.inp 1 5e-14 -31.161454050888501 # cholesky methods si8_pulay_reduce.inp 1 1e-13 -31.160585460160672 diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES index 0152c61dec..e2181533d2 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-9 555.1772211124 +si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.1772143350 # -si8_lsd_broy_stm.inp 1 2e-13 -30.92831595120559 +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 #EOF diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES index 09094d5353..3dfd4a673b 100644 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES @@ -1,4 +1,4 @@ -si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2148310738 +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_fm0.2.inp 48 1.0E-14 -0.049499 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index 442ae7d702..a8cbb6abfd 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -1,13 +1,13 @@ -c8_kerker_gapw.inp 1 5e-14 -42.051315136642310 +c8_kerker_gapw.inp 1 5e-14 -42.05131513664231 # -c8_broy.inp 1 2e-13 -43.776210087515710 +c8_broy.inp 1 2e-13 -43.77621008751571 c8_broy_gop.inp 1 9e-07 -44.221327896913358 -c8_broy_gapw.inp 1 3e-13 -41.317194609547150 +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 -70.152540242659400 +Ne_nlcc_md.inp 1 5e-14 -70.15254024271441 # diagonalization library -c8_broy_elpa.inp 1 3e-12 -43.776210087515710 +c8_broy_elpa.inp 1 3e-12 -43.77621008751571 # NLCC corrected pseudos with forces for GAPW Ne_GAPW_nlcc_md.inp 1 2e-13 -70.170280255455950 #EOF diff --git a/tests/QS/regtest-gpw-7/TEST_FILES b/tests/QS/regtest-gpw-7/TEST_FILES index 6d7e6b2b22..f91d65b805 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ b/tests/QS/regtest-gpw-7/TEST_FILES @@ -4,7 +4,7 @@ si8_broy_kry.inp 1 2e-10 - 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 -0.171500041400E+02 +H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02 # smearing and g-space mixing with LSD si8_broy_lsd.inp 1 7e-14 -31.14863007675815 md-01.inp 2 1.0E-10 -0.116386167908E+01 diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index b07118c940..31cb893cac 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -1,18 +1,18 @@ # bugs in berry phase dipole bug_ai_moments.inp 39 1.0E-14 0.28412117 # -si8_broy_stm.inp 1 2e-13 -30.92831595120558 +si8_broy_stm.inp 1 2e-13 -30.92831595105487 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-12 154.1072048816 +si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048901 # 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_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 -31.06548770700538 -si8_broy_dav_md.inp 1 2e-13 -31.07283550675434 -si8_broy_davsparse_md.inp 1 5e-14 -31.06607603269103 +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_ch.inp 1 8e-14 -30.95911274380945 # diff --git a/tests/QS/regtest-gpw-9/TEST_FILES b/tests/QS/regtest-gpw-9/TEST_FILES index daaebbdf4b..17207380b7 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 -13.924538806950690 +C2H4_GRRM.inp 1 1.0E-12 -13.924538806910600 h2o_GRRM.inp 8 8.0E-06 1465.672 -C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806950690 +C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806910600 h2o_frozen_GRRM.inp 8 8.0E-06 872.278 # -C2H4_SCINE.inp 1 1.0E-12 -13.137211552361130 +C2H4_SCINE.inp 1 1.0E-12 -13.137211552379020 h2o_SCINE.inp 8 8.0E-06 1465.672 #EOF diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index d7974f3eca..eae837b54a 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 -7.36850964072369 -CH3-PBE0.inp 1 1e-13 -7.36936246289016 -CH3-PBE0_TC.inp 1 1e-13 -7.35880126708166 -CH4-HSE06.inp 1 2e-13 -8.07752172779385 -CH4-HSE06_2.inp 1 2e-13 -8.07752172779385 -CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172779385 -CH4-rsLDA.inp 1 3e-13 -8.07876568954620 -CH4-PBE0.inp 1 2e-13 -8.07859057523350 -CH4-PBE0_TC.inp 1 2e-13 -8.06493647354883 +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 3e-13 -8.07876568953383 +CH4-PBE0.inp 1 2e-13 -8.07859057522174 +CH4-PBE0_TC.inp 1 2e-13 -8.06493647353703 #EOF diff --git a/tests/QS/regtest-hfx/TEST_FILES b/tests/QS/regtest-hfx/TEST_FILES index 919b88df50..1970f21cd1 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 -16.95511512921399 +H2O-hfx-atprop.inp 1 8e-14 -16.955115129211752 H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398027926E+02 -H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496808 -H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496808 +H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496522 +H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496523 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 9eacb3be65..1798f59651 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 -17.14603641589979 -htest_2.inp 1 2e-14 -17.14603641589979 -htest_3.inp 1 3e-14 -17.14603641589979 -htest_4.inp 1 2e-14 -17.14603641589979 -htest_5.inp 1 3e-14 -17.14603641589979 -htest_6.inp 1 2e-14 -17.14603641589979 -htest_7.inp 1 3e-14 -17.13771713052934 -htest_8.inp 1 3e-14 -17.13771713052934 -htest_9.inp 1 3e-14 -17.13771713052934 -hlsd_1.inp 1 2e-14 -16.81101156938617 -hlsd_2.inp 1 2e-14 -16.81101156938617 -hlsd_3.inp 1 2e-14 -16.81101156938617 -hlsd_4.inp 1 2e-14 -16.81101156938617 -hlsd_5.inp 1 2e-14 -16.81101156938617 -hlsd_6.inp 1 4e-14 -16.80070757675916 -hlsd_7.inp 1 4e-14 -16.80070757675916 -hlsd_8.inp 1 4e-14 -16.80070757675916 -hlsd_9.inp 1 4e-14 -16.80070757675916 +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 #EOF diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES index 8873d43cad..d806e8746b 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 -5.83598205931359 +CH_BeckeRoussel_R_0.0.inp 1 8e-14 -5.83598205931219 CH_BeckeRoussel_R_1.0.inp 1 7e-13 -5.19566047832476 -H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710762916 -H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850057253 -H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290241294 +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 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 -13.36240854822991 +H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465 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 -13.36025091212545 +H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364 #EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index ba10d4decd..ea49a4cfd7 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 -7.9439220739465200 +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 -7.96099821193154 +CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773 farming-1.inp 0 Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946 -Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184619993651 -wB97X-V.inp 1 3e-13 -1.11098988553847 +Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184619993640 +wB97X-V.inp 1 3e-13 -1.11098988553660 #EOF diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES index 8a449cf863..dc91824dad 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 -45.10384660417719 -c_2.inp 1 1.0E-14 -45.68042106170514 -c_3.inp 1 2e-14 -45.66762356227674 -c_4.inp 1 3e-14 -45.66762356227674 -c_5.inp 1 3e-14 -46.02680478900021 -c_6.inp 1 3e-14 -45.65758013574258 -c_gapw.inp 1 2e-14 -302.06260709058114 -c_gapwxc.inp 1 2e-14 -45.66746891682244 +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 cn_1.inp 1 6e-13 -49.27303752713806 -c_dos.inp 1 1.0E-14 -45.65699752126683 +c_dos.inp 1 1.0E-14 -45.65699752126761 #EOF diff --git a/tests/QS/regtest-kp-2/TEST_FILES b/tests/QS/regtest-kp-2/TEST_FILES index 12def87c68..9f8096398f 100644 --- a/tests/QS/regtest-kp-2/TEST_FILES +++ b/tests/QS/regtest-kp-2/TEST_FILES @@ -6,14 +6,14 @@ Ar_1.inp 0 Ar_2.inp 1 1.0E-12 -1055.791708472367 Ar_3.inp 1 1.0E-12 -1055.30526447111038 -Al_1_4.inp 1 4.0E-12 -8.27931596218832 +Al_1_4.inp 1 4.0E-12 -8.279315962263460 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 -11.26359819440760 -C_band1.inp 1 1.0E-12 -45.08915810868293 -C_band2.inp 1 1.0E-12 -45.08915810868293 -C_band3.inp 1 1.0E-12 -45.08903830938767 +C_bs.inp 1 1.0E-12 -11.26359819449280 +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 ccn1.inp 69 1.0E-04 12.8455 ccn2.inp 69 1.0E-04 12.8456 ccn3.inp 69 1.0E-04 3.7586 diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES index 19bee8723f..c65f8bfa60 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 -17.23116251470360 -H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.13289833455415 -H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.23116251474671 +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-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 -17.13289833455805 +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 -11.06581614931130 -diamond_br89_libxc.inp 1 7e-14 -11.06581614931130 +diamond_br89_libxc_uks.inp 1 7e-14 -11.06581614903731 +diamond_br89_libxc.inp 1 7e-14 -11.06581614903731 #EOF diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index 3af56b86e6..a4684c1a0e 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 -51.14051793248318 -w3-filter-2.inp 1 1.0E-14 -78.30555080308049 +w3-filter.inp 1 8.0E-13 -51.14051793380911 +w3-filter-2.inp 1 1.0E-14 -78.30555080272261 #EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index e71c09cc80..c9d7971221 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 6e-13 -17.14960221356931 +H2O_lri_stress.inp 1 6e-13 -17.14960221354003 H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567 -H2O_lri_shg.inp 1 2e-13 -10.25090613732005 +H2O_lri_shg.inp 1 2e-13 -10.25090613732856 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 5a558ed504..503a9b27cf 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES +++ b/tests/QS/regtest-ls-rtp/TEST_FILES @@ -5,15 +5,15 @@ # for details see cp2k/tools/do_regtest # test mulliken constraints H2O-ls-emd.inp 1 1e-11 -17.0890686606 -H2O-ls-emd-ewindow.inp 67 2e-11 0.05293807927542 -H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719537835 -H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706662153 -H2O-ls-rtp.inp 1 6e-14 -17.08907732641451 -H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732641451 +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-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 -18.11820168858294 +emd-KG.inp 1 1e-14 -18.11820168793887 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-lsroks/TEST_FILES b/tests/QS/regtest-lsroks/TEST_FILES index 84e9427377..8ec173767d 100644 --- a/tests/QS/regtest-lsroks/TEST_FILES +++ b/tests/QS/regtest-lsroks/TEST_FILES @@ -1,2 +1,2 @@ -O2.inp 1 2e-13 -31.43642997435157 +O2.inp 1 2e-13 -31.43642997434278 #EOF diff --git a/tests/QS/regtest-lvlshift/TEST_FILES b/tests/QS/regtest-lvlshift/TEST_FILES index eef6f7b992..e73c39d0c7 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 -12.47387109224178 +c2h2-gpw-inverse.inp 1 1.0E-12 -12.473871092222 c2h2-gpw-inverse.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY off -c2h2-gpw-off.inp 1 1.0E-12 -12.47387109224177 +c2h2-gpw-off.inp 1 1.0E-12 -12.473871092222 c2h2-gpw-off.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY reduce -c2h2-gpw-reduce.inp 1 1.0E-12 -12.47387109224178 +c2h2-gpw-reduce.inp 1 1.0E-12 -12.473871092222 c2h2-gpw-reduce.inp 52 1.0E-8 0.261219 # METHOD gpw ; CHOLESKY restore -c2h2-gpw-restore.inp 1 1.0E-12 -12.47387109224178 +c2h2-gpw-restore.inp 1 1.0E-12 -12.473871092222 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 2a5f781a75..0b20bab78f 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -9,7 +9,7 @@ extrap-3.inp 1 7e-08 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 -24.76644638274723 +extrap-7.inp 1 6e-07 -24.76643074460451 extrap-8.inp 1 7e-08 -34.29743818524954 extrap-9.inp 1 7e-08 -34.297439690709957 extrap-10.inp 1 7e-08 -34.29743973259221 diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES index dce0da7519..592c6910fe 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 -34.28350536797594 -langevin_regions-2.inp 1 9e-09 -34.29678137324903 -langevin_regions-3.inp 1 4e-09 -34.28350536797594 -langevin_regions-4.inp 1 9e-09 -34.28727391904324 -langevin_regions-5.inp 1 9e-09 -34.36743922967619 -langevin_regions-6.inp 1 9e-09 -34.36335887909725 -langevin_regions-7.inp 1 9e-09 -34.37404118349389 +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 #EOF diff --git a/tests/QS/regtest-meta/TEST_FILES b/tests/QS/regtest-meta/TEST_FILES index de7d086499..cfd2c76fda 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 -79.84585655600671 +acid_water_meta.inp 1 8e-14 -79.84585655592824 #EOF diff --git a/tests/QS/regtest-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES index 568914897a..a9998779bb 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 -17.157097361233262 +H2O-02.inp 11 8e-14 -17.157097359314413 #EOF diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES index 1ce52fe94e..38b86ac1b2 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 -17.156342201100820 -CH3_GPW.inp 11 4e-13 -7.299545357479265 +H2O-03.inp 11 3e-13 -17.156342204430604 +CH3_GPW.inp 11 4e-13 -7.299545357465924 #EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index a137c27f08..f84746968b 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -2,7 +2,7 @@ H2O_grad_mme.inp 11 4e-09 - H2O_grad_gpw.inp 11 2e-08 -16.990049628200634 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 0.50586230 +O2_dyn_mme.inp 72 1e-8 0.50585916 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 82970113aa..326eb7f8f0 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -1,6 +1,6 @@ -H2O_stress_an.inp 31 2E-5 -6.50957736E+00 -H2O_stress_numdiag_mme.inp 31 2e-04 7.70409338E-02 +H2O_stress_an.inp 31 2E-5 -6.50931513E+00 +H2O_stress_numdiag_mme.inp 31 2e-04 7.69739704E-02 H2_stress_num.inp 31 2e-04 -3.92969741E+00 -H2_stress_num_mme.inp 31 1e-06 -1.10020792E+00 +H2_stress_num_mme.inp 31 1e-06 -1.10026734E+00 CH3_stress_an.inp 31 3e-04 1.66383004E+01 #EOF diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES index afea4a9718..d8b6229fc0 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ b/tests/QS/regtest-nonortho/TEST_FILES @@ -1,8 +1,8 @@ -graphite.inp 2 2e-09 -0.193294230215E+02 -graphite2.inp 2 3e-09 -0.194873227323E+02 -graphite3.inp 2 2e-09 -0.193294230215E+02 +graphite.inp 2 2e-09 -0.192757851961E+02 +graphite2.inp 2 3e-09 -0.191844939061E+02 +graphite3.inp 2 2e-09 -0.192757851961E+02 graphite-stm.inp 0 graphite-lumo.inp 30 1.0E-14 -15.517030 -graph_b111.inp 31 1.0E-14 2.15957011E+01 -graph_b111_gapw.inp 31 1.0E-14 1.70658742E+01 +graph_b111.inp 31 1.0E-14 2.15954942E+01 +graph_b111_gapw.inp 31 1.0E-14 1.70660903E+01 #EOF diff --git a/tests/QS/regtest-ot-1-vib/TEST_FILES b/tests/QS/regtest-ot-1-vib/TEST_FILES index 8e9e720efe..16faa2db15 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 2160.693949 -dip-mixed.inp 11 2e-14 -17.248506334915003 -vib-int-mixed.inp 8 1e-14 2284.489404 +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 #EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index ee657a5cd6..76624da039 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 -17.13993294397335 -H2O-print.inp 1 4.0E-14 -17.13993294397335 +H2O.inp 1 4.0E-14 -17.13993294311922 +H2O-print.inp 1 4.0E-14 -17.13993294311922 #restart -H2O-OT-1.inp 1 8e-13 -17.13993288761874 +H2O-OT-1.inp 1 8e-13 -17.13993288675962 #restart -H2O-OT-2.inp 1 8e-14 -17.13993271219152 +H2O-OT-2.inp 1 8e-14 -17.13993271133824 #restart -H2O-OT-3.inp 1 7e-14 -17.14010565360406 +H2O-OT-3.inp 1 7e-14 -17.14010565288169 #restart -H2O-OT-4.inp 1 1e-13 -17.13983663854899 +H2O-OT-4.inp 1 1e-13 -17.13983663795506 # restart, state selective -H2O-OT-5.inp 1 5e-14 -17.14028120064524 +H2O-OT-5.inp 1 5e-14 -17.14028119979442 # SCF not converged -H2O-OT-6.inp 1 8e-13 -17.14023441116289 +H2O-OT-6.inp 1 8e-13 -17.14023441029536 # 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 -16.61131961084789 +H2O-7.inp 1 5.0E-14 -16.61131961071692 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 -17.13993294802116 -H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008473 -H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199189157 -H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373937 -H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068843047 -H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008472503 +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 # Input driven basis set and potential -H2O-bs_input.inp 1 4e-14 -17.13993294397335 +H2O-bs_input.inp 1 4e-14 -17.13993294311922 #broyden -H2O-broyden-1.inp 1 3e-14 -17.16150836083927 +H2O-broyden-1.inp 1 3e-14 -17.16150836006840 H2O-broyden-2.inp 1 2e-05 -17.160495479573299 #inverse_update_preconditioner solve -H2O-inverse_up.inp 1 1.0E-14 -17.14017488321591 +H2O-inverse_up.inp 1 1.0E-14 -17.14017488226564 #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 6b559d008a..f290c7f404 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -16,23 +16,23 @@ N3-6.inp 1 2e-10 - N3-7.inp 1 4e-11 -29.34245996481164 N3-8.inp 1 1e-11 -27.49588880558365 N3-9.inp 1 8e-07 -29.518552099878299 -N3-10.inp 1 1E-12 -29.76885496566706 +N3-10.inp 1 1E-12 -29.76885496566072 # further sics -H2O-sic-ad-1.inp 1 6e-14 -16.09479367271221 -H2O-sic-ad-2.inp 1 4e-14 -16.19211475613067 +H2O-sic-ad-1.inp 1 6e-14 -16.09479367270069 +H2O-sic-ad-2.inp 1 4e-14 -16.19211475612121 # running H LSD -H-1.inp 1 1e-13 -0.48747822927146 -H-2.inp 1 8e-14 -0.48747588716610 +H-1.inp 1 1e-13 -0.4874782292714 +H-2.inp 1 8e-14 -0.48747588716604001 # elec_conf -H2O-1.inp 1 5e-14 -15.42239209736020 +H2O-1.inp 1 5e-14 -15.42239209734336 # outer scf with FULL_ALL -H2O.inp 1 3e-13 -17.16150637179144 +H2O.inp 1 3e-13 -17.16150637178126 # different parallel distributions -H2O-dist-1.inp 1 5.0E-14 -34.28553811389249 -H2O-dist-2.inp 1 5.0E-14 -34.28553811389249 -H2O-dist-3.inp 1 5.0E-14 -34.28553811389249 -H2O-dist-4.inp 1 5.0E-14 -34.28553811389249 -H2O-dist-8.inp 1 8e-14 -33.47012389902569 +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 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 -8.17296838761493 +Al_fermi.inp 1 5e-14 -8.17296838744519 # 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 -15.92280592863646 +H2O-broy.inp 1 5.0E-14 -15.92280592861541 #BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 8e-14 -33.47012389902569 +H2O-dist-17.inp 1 8e-14 -33.47012389900128 #EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES index d15183782f..064dee74c1 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 -17.09532117670031 -h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256794912 -h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220198481 -h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134601073 -o2_ot_chol_1.inp 1 6e-14 -31.70785812509467 -o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826054710 -o2_ot_lwdn_1.inp 1 5e-14 -31.70373819274167 -o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403025196 -h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407903393 -h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407903393 -h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948166483 -h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948166483 -h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079419473 -h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079419473 -h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125390189 -h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125390189 -no_ot_precond_2.inp 1 1.0E-14 -24.42342773823959 -no_ot_precond_3.inp 1 1.0E-14 -24.42342773823959 -no_ot_precond_5.inp 1 3e-14 -24.52785846602148 -no_ot_precond_6.inp 1 3e-14 -24.52785846602148 -no_ot_precond_7.inp 1 1.0E-14 -24.50843741737201 -no_ot_precond_8.inp 1 1.0E-14 -24.50843741737201 -no_ot_precond_10.inp 1 1.0E-14 -24.51330398782936 -no_ot_precond_11.inp 1 1.0E-14 -24.51330398782936 +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 #EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES index 1a66c12d15..2fad3ba48b 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 -17.13045715683744 -h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715683744 -o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200228470 -o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200228470 -h2o_ot_refine_3.inp 1 3e-14 -17.08884672064660 -h2o_ot_refine_4.inp 1 2e-14 -17.11857283464860 -o2_ot_refine_3.inp 1 5e-13 -31.60858514410060 -o2_ot_refine_4.inp 1 4e-14 -31.58768162891306 -h2o_ot_precond_1.inp 1 4e-14 -16.05766867328734 -h2o_ot_precond_2.inp 1 4e-14 -16.06790080254307 -h2o_ot_precond_3.inp 1 4e-14 -16.02559849782691 -h2o_ot_precond_4.inp 1 4e-14 -15.85782186390857 +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 #EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES index e93772551d..cfe15eeb0d 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 -17.15555830623904 -h2o_ot_refine_2.inp 1 2e-13 -17.09533893328151 -h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285286554 -h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784415185 -o2_ot_refine_1.inp 1 1e-13 -31.50322326963158 -o2_ot_refine_2.inp 1 1e-13 -31.29867256672030 -o2_ot_refine_diis_1.inp 1 8e-14 -31.68975974950374 -o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230139561 +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 +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 ethylene_l1_loc.inp 13 1.0E-14 0.4063601640E+02 -o2_ot_refine_roks.inp 1 1e-13 -31.23722653729526 +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 20b0981487..c77afb4f24 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 -12.67942274280031 -C2H4.inp 1 3e-14 -13.40449179463615 +C2H4-init.inp 1 1.0E-14 -12.67942274233262 +C2H4.inp 1 3e-14 -13.40449179371918 # 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 -13.49756254553197 +sic_ddapc_rt.inp 1 2E-11 -13.49756231656666 # 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 -16.68885651352475 +sic_energy.inp 1 3e-14 -16.68885651350989 # elf -C2H4-elf.inp 1 1.0E-14 -13.40989428702916 +C2H4-elf.inp 1 1.0E-14 -13.40989428665070 # 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-p-efield/TEST_FILES b/tests/QS/regtest-p-efield/TEST_FILES index 75a463ed23..4dbbd5bc37 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES +++ b/tests/QS/regtest-p-efield/TEST_FILES @@ -7,7 +7,7 @@ H2O-field-gopt.inp 1 3e-11 -16.82099420860903 H2O-field-gopt-lsd.inp 1 4e-12 -16.84348812829990 H2O-field.inp 1 4e-13 -15.90320150373305 -H2O-field-lsd.inp 1 4e-14 -15.92914916395298 +H2O-field-lsd.inp 1 4e-14 -15.92914916395207 HF-field.inp 1 1e-12 -24.70767796237102 HF-field-gopt.inp 1 1e-12 -24.70292863028889 HF-field-debug.inp 0 1e-12 diff --git a/tests/QS/regtest-pao-1/TEST_FILES b/tests/QS/regtest-pao-1/TEST_FILES index e0def29e58..068c1ba2b7 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 -1.160920966915937 +H2_ref.inp 11 9e-14 -1.160920966911983 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 171444bd24..b29dfceb66 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 -17.202700812332914 +H2O_ref.inp 11 9e-14 -17.202700812326320 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 -17.202822380858915 +H2O_ref2.inp 11 9e-14 -17.202822380853704 H2O_pao_rotinv_restart.inp 11 1e-06 -17.202822380853704 # # misc diff --git a/tests/QS/regtest-pao-3/TEST_FILES b/tests/QS/regtest-pao-3/TEST_FILES index 94e85a58cd..6f7fc1d007 100644 --- a/tests/QS/regtest-pao-3/TEST_FILES +++ b/tests/QS/regtest-pao-3/TEST_FILES @@ -1,5 +1,5 @@ # For a single atom PAO's initial guess should be reasonably close to the true solution -He_ref.inp 11 2e-13 -2.889334869156289 +He_ref.inp 11 2e-13 -2.889334869153459 He_pao_initguess_exp.inp 11 5e-4 -2.889334869153459 He_pao_initguess_fock.inp 11 5e-4 -2.889334869153459 He_pao_initguess_rotinv.inp 11 5e-4 -2.889334869153459 diff --git a/tests/QS/regtest-pao-4/TEST_FILES b/tests/QS/regtest-pao-4/TEST_FILES index 5565b76dcf..8ea066b48b 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 -1.162990066005303 -H2_dist_0.9_pao.inp 11 2e-13 -1.153696829898958 -H2_dist_1.2_pao.inp 11 2e-13 -1.105593015895940 +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 # # predict mid-point using machine learning H2_dist_0.9_GP.inp 11 1e-4 -1.153696829898623 diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES index fa51a4fc6d..4c205a1f02 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ b/tests/QS/regtest-plus_u/TEST_FILES @@ -1,18 +1,18 @@ -H2O-rks-diag.inp 24 1E-11 0.0081038815682100000 +H2O-rks-diag.inp 24 1E-11 0.00810388136119 H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 -H2O-uks-diag.inp 24 3e-12 0.0070826096187100000 +H2O-uks-diag.inp 24 3e-12 0.00708260998139 H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 -H2O-rks-diag-mulliken.inp 24 2e-11 0.040164629756030000 -H2O-rks-otcg-mulliken.inp 24 9e-08 0.040161636771930000 -H2O-uks-diag-mulliken.inp 24 5e-13 0.043404772841060000 +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 0.03063888610347 -H2O-rks-otcg-lowdin.inp 24 1E-12 0.03063889568504 -H2O-uks-diag-lowdin.inp 24 1E-12 0.03279091879012 +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 # U ramping H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002 -H2O-uks-u_ramping.inp 24 3e-07 0.040166743354280000 +H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003 # 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 diff --git a/tests/QS/regtest-pod/TEST_FILES b/tests/QS/regtest-pod/TEST_FILES index b35e5d40bc..f15d46bdc5 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 -26.56120429630028 -furane-pbe-4A.inp 1 1.0e-10 -80.83277824824474 +ethylene-pbe-4A.inp 1 1.0e-10 -26.56120428551344 +furane-pbe-4A.inp 1 1.0e-10 -80.83277822270713 #EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES index 300ac607f8..6b57f90d96 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 -0.480570779548089 -Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884153805 +H2plus2_implicit_md.inp 11 1e-12 -0.48057077954383398 +Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884150053 H2O_dbl_cstr_otcg.inp 1 1e-12 -17.219858377889120 #EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES index e09272b280..d1a0f81055 100644 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES @@ -1,3 +1,3 @@ H2O_mixed_periodic_cuboidal.inp 1 1e-12 -17.23631232134796 -H2O_mixed_periodic_cylindrical.inp 1 1e-12 -17.32193400039274 +H2O_mixed_periodic_cylindrical.inp 1 1e-12 -17.32193400041273 #EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 10f7439f3f..0fdc4ba01b 100644 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES @@ -1,4 +1,4 @@ RI_laplace_MP2_H2O.inp 11 8e-14 -17.005053920483377 -RI_laplace_MP2_CH3.inp 11 4e-14 -7.261764758821449 -RI_laplace_MP2_CH3_svd.inp 11 4e-14 -7.261748732479941 +RI_laplace_MP2_CH3.inp 11 4e-14 -7.261764758834913 +RI_laplace_MP2_CH3_svd.inp 11 4e-14 -7.261748732493408 #EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index d121590fb2..4d6052c5a5 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 -7.284101371317825 +RI_MP2_CH3.inp 11 4e-14 -7.284101371049733 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 -7.283986190516107 +RI_MP2_CH3_auto.inp 11 4e-14 -7.283986190245491 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 8205346398..0a58427401 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 -7.415612316007786 +RI_RPA_CH3.inp 11 1.0E-14 -7.415612316023349 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-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES index 85b2dd323b..eb83c02404 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 -16.81088185881687 -H2O-delta-04.inp 1 4e-14 -17.17819854564585 +H2O-delta-03.inp 1 1e-13 -16.81088185881393 +H2O-delta-04.inp 1 4e-14 -17.17819854564469 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 ae85d7a877..a7b3a39005 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 -17.22606913297265 -H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536493652 +H2O_sccs_td_fft.inp 1 1.0E-12 -17.22606913258754 +H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536454364 #EOF diff --git a/tests/QS/regtest-sccs-2/TEST_FILES b/tests/QS/regtest-sccs-2/TEST_FILES index b4b3fa9c3e..6d697e295d 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 -17.22654049589735 +H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22654049549435 #EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES b/tests/QS/regtest-sccs-3/TEST_FILES index 5597f457bc..fc644b5148 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 -17.22665379935540 -H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667238936538 +H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665379895256 +H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667238890011 #EOF diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index 2ac2e68065..156fb54056 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -1,6 +1,6 @@ -LiH-stress-lda-rks.inp 31 1.0E-14 1.432185E-02 +LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02 -LiH-stress-pbe-rks.inp 31 1.0E-14 3.105926E-01 +LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01 LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01 -SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846323E+01 +SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846324E+01 #EOF diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index cc932b6ba1..e59ee04c9e 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 -1.15888443195059 -3H2_PBE.inp 1 8e-13 -0.79527067237623 -1H2_PBEsol.inp 1 2e-13 -1.14060061541956 -3H2_PBEsol.inp 1 8e-14 -0.77570074529880 +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 #EOF diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES index 51edd300fa..59dc2bee07 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 -185.14802701318180 +h2o-md.inp 1 1.0E-12 -185.14802701162759 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 -14.55678348854957 -si_kp.inp 1 1.0E-12 -14.75431646498735 +si_geo.inp 1 1.0E-12 -14.55678348978412 +si_kp.inp 1 1.0E-12 -14.75431646565681 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 650d7d4e2c..36da163fe3 100644 --- a/tests/xTB/regtest-2/TEST_FILES +++ b/tests/xTB/regtest-2/TEST_FILES @@ -5,17 +5,17 @@ # 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 -5.76960970105321 +H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095198 H2O-field.inp 0 4e-13 -H2O-field-lsd.inp 1 4e-14 -5.76948986139975 -HF-field.inp 1 1e-12 -5.62817044142931 -HF-field-gopt.inp 1 1e-09 -5.660071543833 +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-debug.inp 0 1e-12 HF-dfilter-debug.inp 0 1e-12 HF-dfield-gopt.inp 1 1e-09 -5.66113975858277 -HF-dfield.inp 1 1e-12 -5.66099020967573 +HF-dfield.inp 1 1e-12 -5.66099020966660 HF-dfield-debug.inp 0 1e-12 HF-loc-field.inp 1 1e-12 -5.65286303322644 -HF-loc-field-gopt.inp 1 5e-09 -5.669762483711 +HF-loc-field-gopt.inp 1 5e-09 -5.66976248371100 HF-loc-field-debug.inp 0 1e-12 #EOF diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES index 2d2947463b..ab23807cee 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 -5.76549019125162 -h2o_emd.inp 1 1.0E-12 -5.76683221361977 -si8_wan.inp 1 1.0E-12 -14.36403406798006 -si_kp.inp 1 1.0E-12 -14.75266668089111 +h2o_rtp.inp 1 1.0E-12 -5.76549019124210 +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 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 -14.75266668089325 -si_band.inp 1 1.0E-12 -14.75266668089325 -H2O-geo-pdos.inp 1 1.0E-12 -5.76984102059289 +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 graphite-stm.inp 1 1.0E-12 -7.91352193418221 -si_dos.inp 1 1.0E-12 -14.75266668089111 +si_dos.inp 1 1.0E-12 -14.75266668154358 #EOF diff --git a/tests/xTB/regtest-4/TEST_FILES b/tests/xTB/regtest-4/TEST_FILES index 582fbdf9d1..9855b414dd 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 -46.141216327563711 -H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466684653 -H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985245115925 -H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055511137 -H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984901303821 -H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055511137 -H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880742988 -H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984904027999 -H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177975636 -H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984177974983 -H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498716289 -H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498716289 -h2o_vib.inp 8 8.0E-06 1465.672 +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-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_vib.inp 8 8.0E-06 1465.672 tmol.inp 11 1.0E-12 -41.908538858132431 #EOF