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fixed perf.regression introduced with #444 (#905)

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* Perf. regression was caused by different termination criterion (reinstated g(r) < t OR rd < eps).
* Introduced mixed precision (EXP iteration).
* Reverted ref. values changed as part of PR #444 (TEST_FILES), and updated according to this PR.
* Rely on bisection to keep internal parameters as in previous implementation of exp_radius.
* Renamed exp_radius_fast to exp_radius_base, removed exp_radius_simple (unused/dead code).
This commit is contained in:
Hans Pabst 2020-05-08 19:49:53 +02:00 • committed by GitHub
parent 36d56edf2e
commit f34dd080fe
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96 changed files with 628 additions and 693 deletions
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289
src/aobasis/ao_util.F
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@ -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

4
tests/Pimd/regtest-1/TEST_FILES
View file

@ -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

28
tests/QMMM/QS/regtest-1/TEST_FILES
View file

@ -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

4
tests/QMMM/QS/regtest-2-erf/TEST_FILES
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@ -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

2
tests/QMMM/QS/regtest-2-swave/TEST_FILES
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@ -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

34
tests/QMMM/QS/regtest-3/TEST_FILES
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@ -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

12
tests/QMMM/QS/regtest-4/TEST_FILES
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@ -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

4
tests/QMMM/QS/regtest-image/TEST_FILES
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@ -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

2
tests/QMMM/QS/regtest-lrigpw/TEST_FILES
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@ -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

10
tests/QS/regtest-admm-1/TEST_FILES
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@ -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

14
tests/QS/regtest-admm-2/TEST_FILES
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@ -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

10
tests/QS/regtest-admm-3/TEST_FILES
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@ -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

6
tests/QS/regtest-admm-4/TEST_FILES
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@ -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

10
tests/QS/regtest-admm-dm/TEST_FILES
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@ -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

4
tests/QS/regtest-all-electron/TEST_FILES
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@ -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

14
tests/QS/regtest-almo-1/TEST_FILES
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@ -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

8
tests/QS/regtest-almo-2/TEST_FILES
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@ -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

12
tests/QS/regtest-almo-md/TEST_FILES
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@ -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

2
tests/QS/regtest-as/TEST_FILES
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@ -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

6
tests/QS/regtest-bs/TEST_FILES
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@ -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

12
tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES
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@ -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

6
tests/QS/regtest-cdft-hirshfeld/TEST_FILES
View file

@ -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

4
tests/QS/regtest-dft-vdw-corr-1/TEST_FILES
View file

@ -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

22
tests/QS/regtest-dm-ls-scf-1/TEST_FILES
View file

@ -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

20
tests/QS/regtest-dm-ls-scf-3/TEST_FILES
View file

@ -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

28
tests/QS/regtest-dm-ls-scf-4/TEST_FILES
View file

@ -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

4
tests/QS/regtest-elpa-2/TEST_FILES
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@ -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

2
tests/QS/regtest-elpa/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O-6.inp 1 2e-14 -17.14603641589979
H2O-6.inp 1 2e-14 -17.14603641576940
#EOF

2
tests/QS/regtest-embed/TEST_FILES
View file

@ -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

2
tests/QS/regtest-fftw/TEST_FILES
View file

@ -1,2 +1,2 @@
H2-big-1.inp 11 2e-13 -28.149134441262337
H2-big-1.inp 11 2e-13 -28.149134409271145
#EOF

2
tests/QS/regtest-gapw-2/TEST_FILES
View file

@ -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

8
tests/QS/regtest-gapw-4/TEST_FILES
View file

@ -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

14
tests/QS/regtest-gapw/TEST_FILES
View file

@ -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)

42
tests/QS/regtest-gpw-1/TEST_FILES
View file

@ -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
#

12
tests/QS/regtest-gpw-2-1/TEST_FILES
View file

@ -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

16
tests/QS/regtest-gpw-2-2/TEST_FILES
View file

@ -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

10
tests/QS/regtest-gpw-2-3/TEST_FILES
View file

@ -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

34
tests/QS/regtest-gpw-3/TEST_FILES
View file

@ -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

64
tests/QS/regtest-gpw-4/TEST_FILES
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@ -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

2
tests/QS/regtest-gpw-5/TEST_FILES
View file

@ -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

4
tests/QS/regtest-gpw-6-2/TEST_FILES
View file

@ -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

2
tests/QS/regtest-gpw-6-3/TEST_FILES
View file

@ -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

10
tests/QS/regtest-gpw-6-4/TEST_FILES
View file

@ -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

2
tests/QS/regtest-gpw-7/TEST_FILES
View file

@ -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

10
tests/QS/regtest-gpw-8/TEST_FILES
View file

@ -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
#

6
tests/QS/regtest-gpw-9/TEST_FILES
View file

@ -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

18
tests/QS/regtest-hfx-wfn-fitting/TEST_FILES
View file

@ -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

6
tests/QS/regtest-hfx/TEST_FILES
View file

@ -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

36
tests/QS/regtest-hirshfeld/TEST_FILES
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@ -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

12
tests/QS/regtest-hole-funct/TEST_FILES
View file

@ -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

8
tests/QS/regtest-hybrid-4/TEST_FILES
View file

@ -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

18
tests/QS/regtest-kp-1/TEST_FILES
View file

@ -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

10
tests/QS/regtest-kp-2/TEST_FILES
View file

@ -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

12
tests/QS/regtest-libxc/TEST_FILES
View file

@ -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

4
tests/QS/regtest-linearscaling/TEST_FILES
View file

@ -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

4
tests/QS/regtest-lrigpw/TEST_FILES
View file

@ -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

12
tests/QS/regtest-ls-rtp/TEST_FILES
View file

@ -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

2
tests/QS/regtest-lsroks/TEST_FILES
View file

@ -1,2 +1,2 @@
O2.inp 1 2e-13 -31.43642997435157
O2.inp 1 2e-13 -31.43642997434278
#EOF

8
tests/QS/regtest-lvlshift/TEST_FILES
View file

@ -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

2
tests/QS/regtest-md-extrap/TEST_FILES
View file

@ -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

14
tests/QS/regtest-md-lgvregion/TEST_FILES
View file

@ -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

2
tests/QS/regtest-meta/TEST_FILES
View file

@ -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

2
tests/QS/regtest-mp2-2/TEST_FILES
View file

@ -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

4
tests/QS/regtest-mp2-3/TEST_FILES
View file

@ -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

2
tests/QS/regtest-mp2-grad/TEST_FILES
View file

@ -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

6
tests/QS/regtest-mp2-stress/TEST_FILES
View file

@ -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

10
tests/QS/regtest-nonortho/TEST_FILES
View file

@ -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

6
tests/QS/regtest-ot-1-vib/TEST_FILES
View file

@ -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

36
tests/QS/regtest-ot-1/TEST_FILES
View file

@ -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

30
tests/QS/regtest-ot-2/TEST_FILES
View file

@ -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

48
tests/QS/regtest-ot-refine-2/TEST_FILES
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@ -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

24
tests/QS/regtest-ot-refine-3/TEST_FILES
View file

@ -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

18
tests/QS/regtest-ot-refine/TEST_FILES
View file

@ -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

10
tests/QS/regtest-ot/TEST_FILES
View file

@ -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

2
tests/QS/regtest-p-efield/TEST_FILES
View file

@ -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

2
tests/QS/regtest-pao-1/TEST_FILES
View file

@ -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

4
tests/QS/regtest-pao-2/TEST_FILES
View file

@ -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

2
tests/QS/regtest-pao-3/TEST_FILES
View file

@ -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

6
tests/QS/regtest-pao-4/TEST_FILES
View file

@ -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

18
tests/QS/regtest-plus_u/TEST_FILES
View file

@ -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

4
tests/QS/regtest-pod/TEST_FILES
View file

@ -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

4
tests/QS/regtest-ps-implicit-2-1/TEST_FILES
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@ -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

2
tests/QS/regtest-ps-implicit-2-3/TEST_FILES
View file

@ -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

4
tests/QS/regtest-ri-laplace-mp2/TEST_FILES
View file

@ -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

4
tests/QS/regtest-ri-mp2/TEST_FILES
View file

@ -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

2
tests/QS/regtest-ri-rpa/TEST_FILES
View file

@ -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

4
tests/QS/regtest-rtp-3/TEST_FILES
View file

@ -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

4
tests/QS/regtest-sccs-1/TEST_FILES
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@ -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

2
tests/QS/regtest-sccs-2/TEST_FILES
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@ -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

4
tests/QS/regtest-sccs-3/TEST_FILES
View file

@ -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

6
tests/QS/regtest-stress/TEST_FILES
View file

@ -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

8
tests/QS/regtest-xc/TEST_FILES
View file

@ -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

6
tests/xTB/regtest-1/TEST_FILES
View file

@ -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

12
tests/xTB/regtest-2/TEST_FILES
View file

@ -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

16
tests/xTB/regtest-3/TEST_FILES
View file

@ -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

26
tests/xTB/regtest-4/TEST_FILES
View file

@ -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