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Exp radius (#913)

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* Folded exp_radius_base into exp_radius (it was only local to the module).
* Reworked exp_radius to allow Bisection (1), GSS (2), or equidistant sampling (4). The advantage is to utilize small vectors that translate to vectorized implementation of EXP function. Documented source of performance regression (RPA/MP2) which is about returning radius=0 when taking the early exit.
* Corrected documentation of exp_radius argument (threshold). Check for progress to fix cases where requested epsilon is too small wrt achievable precision.
* All revised reference values are on top of the very original reference values (before any exp_radius related PRs).
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Hans Pabst 2020-05-13 20:43:17 +02:00 • committed by GitHub
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155
src/aobasis/ao_util.F
View file

@ -94,7 +94,6 @@ MODULE ao_util
! *** Public subroutines ***
PUBLIC :: exp_radius, &
exp_radius_base, &
exp_radius_very_extended, &
gauss_exponent, &
gaussint_sph, &
@ -135,74 +134,13 @@ CONTAINS
END FUNCTION gauss_exponent
! **************************************************************************************************
!> \brief The radius of a primitive Gaussian function for a given threshold is calculated.
!> g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0
!> \param l Angular momentum quantum number l.
!> \param alpha Exponent of the primitive Gaussian function.
!> \param threshold Determines if g(r) is accepted to be zero.
!> \param prefactor Prefactor of the Gaussian function g(r).
!> \param rlow Optional lower bound of interval with t <= g(rlow).
!> \param maxiter Optional maximum number of iterations (HUGE if not present).
!> \return Calculated radius of the Gaussian function such that g(r) < threshold.
! **************************************************************************************************
FUNCTION exp_radius_base(l, alpha, threshold, prefactor, rlow, maxiter) RESULT(radius)
INTEGER, INTENT(IN) :: l
REAL(KIND=dp), INTENT(IN) :: alpha, threshold, prefactor
REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: rlow
INTEGER, INTENT(INOUT), OPTIONAL :: maxiter
REAL(KIND=dp) :: radius
CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius_base', &
routineP = moduleN//':'//routineN
INTEGER, PARAMETER :: prec_exp = sp
REAL(KIND=dp), PARAMETER :: scale_next = 2.0_dp, step = 1.0_dp
INTEGER :: i, n
REAL(KIND=dp) :: a, d, g, r, t
t = ABS(threshold)
d = ABS(prefactor)
a = ABS(alpha)
r = SQRT(0.5_dp*REAL(l, dp)/a)
! facilitate early exit
IF (PRESENT(rlow)) r = MAX(r, rlow)
radius = r
g = d*EXP(REAL(-a*r*r, KIND=prec_exp))*r**l
IF (g .LT. t) THEN ! early exit
IF (PRESENT(maxiter)) maxiter = 0
IF (PRESENT(rlow)) rlow = r
RETURN
ENDIF
IF (PRESENT(maxiter)) THEN
n = maxiter
ELSE
n = HUGE(i)
ENDIF
radius = r*scale_next + step
DO i = 1, n
g = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l
IF (g .LT. t) EXIT
r = radius; radius = radius*scale_next + step
ENDDO
IF (PRESENT(maxiter)) maxiter = i
IF (PRESENT(rlow)) rlow = r
CPASSERT(radius .EQ. radius) ! NaN
END FUNCTION exp_radius_base
! **************************************************************************************************
!> \brief The radius of a primitive Gaussian function for a given threshold
!> is calculated.
!> g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0
!> \param l Angular momentum quantum number l.
!> \param alpha Exponent of the primitive Gaussian function.
!> \param threshold Threshold for radius.
!> \param threshold Threshold for function g(r).
!> \param prefactor Prefactor of the Gaussian function (e.g. a contraction
!> coefficient).
!> \param epsabs Absolute tolerance (radius)
@ -210,10 +148,13 @@ CONTAINS
!> \param rlow Optional lower bound radius, e.g., when searching maximum radius
!> \return Calculated radius of the Gaussian function
!> \par Variables
!> - g : The function g(r).
!> - itermax: Maximum number of iterations.
!> - contract: 0.62 - Golden Section Search (GSS)
!> 0.50 - original approach (Bisection)
!> - g : function g(r)
!> - prec_exp: single/double precision exponential function
!> - itermax : Maximum number of iterations
!> - contract: Golden Section Search (GSS): [0.38, 0.62]
!> Equidistant sampling: [0.2, 0.4, 0.6, 0.8]
!> Bisection (original approach): [0.5]
!> Array size may trigger vectorization
! **************************************************************************************************
FUNCTION exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow) RESULT(radius)
INTEGER, INTENT(IN) :: l
@ -223,13 +164,13 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'exp_radius', routineP = moduleN//':'//routineN
INTEGER, PARAMETER :: itermax = 5000, prec_exp = sp
REAL(KIND=dp), PARAMETER :: contract = 0.5_dp, cocntrct = 1.0_dp - contract, &
mineps = EPSILON(0.0_dp)*(1.0E-12_dp/2.22044604925031E-16_dp)
REAL(KIND=dp), PARAMETER :: contract(*) = (/0.38, 0.62/), &
mineps = 1.0E-12, next = 2.0, &
step = 1.0
INTEGER :: iter, iterexit
REAL(KIND=dp) :: a, c, d, eps, g, r0, r1, rd, t
CPASSERT(cocntrct .LE. contract)
INTEGER :: i, j
REAL(KIND=dp) :: a, d, dr, eps, r, rd, t
REAL(KIND=dp), DIMENSION(SIZE(contract)) :: g, s
IF (l .LT. 0) THEN
CPABORT("The angular momentum quantum number is negative")
@ -247,17 +188,28 @@ CONTAINS
CPABORT("The requested threshold is zero")
ENDIF
d = ABS(prefactor)
iter = itermax
r0 = 0.0_dp
radius = 0.0_dp
IF (PRESENT(rlow)) radius = rlow
IF (prefactor .EQ. 0.0_dp) RETURN
! facilitate early exit
IF (PRESENT(rlow)) r0 = MAX(r0, rlow)
! MAX: facilitate early exit
r = MAX(SQRT(0.5_dp*REAL(l, dp)/a), radius)
! data-dependent iterations are only in exp_radius_base
r1 = exp_radius_base(l, a, t, d, rlow=r0, maxiter=iter)
CPASSERT(r1 .EQ. r1) ! NaN
radius = r1
d = ABS(prefactor); g(1) = d
IF (l .NE. 0) THEN
g(1) = g(1)*EXP(REAL(-a*r*r, KIND=prec_exp))*r**l
END IF
! original approach may return radius=0
! with g(r) != g(radius)
!radius = r
IF (g(1) .LT. t) RETURN ! early exit
radius = r*next + step
DO i = 1, itermax
g(1) = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l
IF (g(1) .LT. t) EXIT
r = radius; radius = r*next + step
ENDDO
! consider absolute and relative accuracy (interval width)
IF (PRESENT(epsabs)) THEN
@ -267,31 +219,28 @@ CONTAINS
ELSE
eps = HUGE(eps)
ENDIF
IF (PRESENT(epsrel)) eps = MIN(eps, epsrel*r0)
IF (PRESENT(epsrel)) eps = MIN(eps, epsrel*r)
rd = r1 - r0; c = contract
iterexit = 0 ! enable contraction != 0.5
DO iter = iter, itermax
IF (rd .LT. eps) EXIT ! finished contraction
radius = r0 + rd*c ! interval contraction
g = d*EXP(REAL(-a*radius*radius, KIND=prec_exp))*radius**l
! orig. approach was exiting if g(r) < t OR rd < eps,
! which likely never reached rd < eps
IF (g .LT. t) THEN
IF (0 .LT. iterexit) RETURN
r1 = radius ! interval [r0, radius)
c = contract
ELSE
IF (contract .NE. cocntrct) iterexit = iterexit + 1
r0 = radius ! interval [radius, r1)
c = cocntrct
ENDIF
rd = r1 - r0
dr = 0.0_dp
DO i = i + 1, itermax
rd = radius - r
! check if finished or no further progress
IF ((rd .LT. eps) .OR. (rd .EQ. dr)) RETURN
s = r + rd*contract ! interval contraction
g = d*EXP(REAL(-a*s*s, KIND=prec_exp))*s**l
DO j = 1, SIZE(contract)
IF (g(j) .LT. t) THEN
radius = s(j) ! interval [r, sj)
EXIT
ELSE
r = s(j) ! interval [sj, radius)
ENDIF
ENDDO
dr = rd
ENDDO
IF (iter .EQ. itermax) THEN
IF (i .GE. itermax) THEN
CPABORT("Maximum number of iterations reached")
ENDIF
radius = r1
END FUNCTION exp_radius

4
tests/Pimd/regtest-1/TEST_FILES
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@ -3,8 +3,8 @@
# see regtest/TEST_FILES
h2o_pint_fist_nose.inp 9 2e-14 1.0721132870718006E-002
h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002
h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051069296
h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082483935
h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051037059
h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082566628
h2o_pint_qs_nose_restart.inp 9 2e-09 -17.1295368929579
h2o_pint_exact_harm.inp 9 3e-14 2.8542777100474888E-003
h2o_pint_rpmd.inp 9 2e-14 1.1503487725277912E-002

22
tests/QMMM/QS/regtest-1/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
Ar-qmmm.inp 1 4e-12 -5.2387720527083701
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909
Ar-qmmm.inp 1 4e-12 -5.23877205327694
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092184132
H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582
H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.83342020737120
H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947
H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699
H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879
H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680
H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.693619987880659
H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982393304
H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479548539
H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328403041
H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.69361998788292
H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399452
H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399367
H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448
H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585
H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385
H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887
H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395
H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395
H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134169
H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620359779
H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134874
H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620361094
#EOF

38
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 -27.995411661351529
C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935895865
C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.564420375899999
C4H10-qmmm-gauss-3.inp 1 6e-14 -16.286464662188639
C4H10-qmmm-gauss-4.inp 1 3e-14 -14.206400996299481
C4H10-qmmm-gauss-5.inp 1 4e-14 -14.2064009962995
C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099629961
C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856898772
C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809075
C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.781943551200001
C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.418645194099994
C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.430559483700002
sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647492343
sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898447501487
sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101549498
C4H10-qmmm-gauss-0.inp 1 2E-14 -27.99541166137045
C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935897715
C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760
C4H10-qmmm-gauss-3.inp 1 6e-14 -16.28646466174783
C4H10-qmmm-gauss-4.inp 1 3e-14 -14.20640099562936
C4H10-qmmm-gauss-5.inp 1 4e-14 -14.20640099562948
C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919
C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856836989
C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076
C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.7819435511
C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942
C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836
sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602648630161
sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898448582240
sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714102063817
constr.inp 7 7e-12 -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996
C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099562919
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp 1 7e-14 -30.728315242426049
constr_hb_qm.inp 1 8e-14 -30.55019251857215
constr_hb_mm.inp 1 7e-14 -30.72831524249530
constr_hb_qm.inp 1 8e-14 -30.55019251858206
#constraints
water_3_dist.inp 2 1.0E-14 -0.171314409831E+02
water_3_dist.inp 2 1.0E-14 -0.171314409828E+02
#EOF

14
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 -0.08375440731388
crys_per_qmmm_anal.inp 1 4e-11 -0.033069372414310003
crys_per_qmmm_spln.inp 1 3e-11 -0.033069366767330001
crys_per_qmmm.inp 1 7e-12 -0.08375440741138
crys_per_qmmm_anal.inp 1 4e-11 -0.03306937253896
crys_per_qmmm_spln.inp 1 4e-11 -0.03306936689191
# none calculation + periodic -> switch off periodic
crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997
crys_per_qmmm_none.inp 1 7e-12 -0.08375440741161
# check zero of the potential for charged QM systems
acn-qmmm-re.inp 1 1e-12 -14.78512402427952
acn-qmmm-re.inp 1 1e-12 -14.78512402427952
# check a qm/mm nasty topology
acn-conn-1.inp 1 2e-10 -291.98859636945974
wat_nacl.inp 11 8e-14 -16.691503876219247
acn-conn-1.inp 1 2e-10 -291.98859134043812
wat_nacl.inp 11 8e-14 -16.691503876246994
#EOF

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 -1.1544043800683801
Cu-H2-qmmm-image-2.inp 1 4e-12 -1.15440438005054
Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121
Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301
Cu-H2-qmmm-image-4.inp 1 9e-14 -1.11520145054562
#EOF

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 -28.00745026096176
C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026098060
#EOF

12
tests/QS/regtest-admm-1/TEST_FILES
View file

@ -1,11 +1,11 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
CH3-BP-MO_DIAG.inp 1 1e-13 -7.36936246289037
CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246289037
CH3-BP-NONE.inp 1 5e-13 -7.36784986949225
CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794173857
CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636703817
CH3-BP-MO_DIAG.inp 1 1e-13 -7.36936246287967
CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246287966
CH3-BP-NONE.inp 1 5e-13 -7.36784986947964
CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794172732
CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636702633
CH3-BP-NO_CORR_GAPW.inp 1 5e-13 -38.83705343348557
H2O-admm-emd.inp 2 1.0E-14 -0.167643118100E+02
H2O-admm-emd.inp 2 1.0E-14 -0.167643118101E+02
#EOF

14
tests/QS/regtest-admm-2/TEST_FILES
View file

@ -1,8 +1,8 @@
CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.36936246289037
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080372607
CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246289037
CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080372607
CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057522174
CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057522174
CH4-BP-NONE.inp 1 2e-13 -8.07630758919864
CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.36936246287966
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080371464
CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246287966
CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080371464
CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057522753
CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057522753
CH4-BP-NONE.inp 1 2e-13 -8.07630758920436
#EOF

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 -8.07712136197944
CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057522174
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105297
CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522174
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105297
CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.07712136198516
CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057522753
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105874
CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522754
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105874
H2+-BLOCKED-PURIFY-OFF.inp 1 3e-13 -0.45795647554813002
H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002
#EOF

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 -34.07703448824591
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.077112055408371
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448825141
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.07711205541384
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448825141
MD-1.inp 1 2e-10 -8.0907001008828097
MD-2_OT.inp 1 1E-10 -8.0881569069021495
MD-2_no_OT.inp 1 2e-11 -8.0881759470416394

12
tests/QS/regtest-admm-dm/TEST_FILES
View file

@ -1,11 +1,11 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
CH3-BP-McWeeny.inp 1 2e-13 -7.36936245524640
CH3-BP-NONE_DM.inp 1 5e-13 -7.36784986949224
CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787150205
CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758919883
CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364253
2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.077034488245907
CH3-BP-McWeeny.inp 1 2e-13 -7.36936245523571
CH3-BP-NONE_DM.inp 1 5e-13 -7.36784986947964
CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787149080
CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758920456
CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364825
2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.07703448825141
H2+-BLOCKED-NONE_DM.inp 1 3e-13 -0.45795647554813002
#EOF

14
tests/QS/regtest-almo-1/TEST_FILES
View file

@ -1,8 +1,8 @@
almo-x.inp 11 1e-11 -137.653122950466042
almo-guess.inp 11 1e-11 -137.653042899732242
almo-scf.inp 11 1e-11 -137.652214090101893
almo-d.inp 11 9e-12 -85.963944795578215
almo-fullx.inp 11 1e-12 -137.653899523844018
almo-fullx-then-scf.inp 11 1e-12 -137.653043394022006
almo-then-wannier.inp 11 1e-12 -137.653091052205639
almo-x.inp 11 1e-11 -137.653122944336531
almo-guess.inp 11 1e-11 -137.653042893416284
almo-scf.inp 11 1e-11 -137.652214083887657
almo-d.inp 11 9e-12 -85.963944793676802
almo-fullx.inp 11 1e-12 -137.653899517158095
almo-fullx-then-scf.inp 11 1e-12 -137.653043387277364
almo-then-wannier.inp 11 1e-12 -137.653091045563713
#EOF

6
tests/QS/regtest-almo-2/TEST_FILES
View file

@ -1,10 +1,10 @@
almo-fullx.inp 11 1e-11 -137.653869656252283
almo-fullx.inp 11 1e-11 -137.653869649992146
almo-no-deloc.inp 11 9e-12 -137.557304848837759
s-almo-no-deloc.inp 11 2e-5 -376.101195076451177
s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495
FH-chain.inp 11 3e-10 -98.108319997143496
ion-pair.inp 11 1e-13 -115.006279651037687
LiF.inp 11 3e-12 -127.539319485162494
ion-pair.inp 11 1e-13 -115.006279639496825
LiF.inp 11 3e-12 -127.539319485641016
zero-electron-frag.inp 11 1e-08 -98.728605260047331
matrix-iterate.inp 11 1e-09 -127.379124535900814
#EOF

12
tests/QS/regtest-almo-md/TEST_FILES
View file

@ -1,7 +1,7 @@
almo-md-full-scf.inp 11 1.e-12 -136.705845206653748
almo-md-full-x-then-scf.inp 11 1.e-12 -136.986095053499298
almo-md-no-aspc.inp 11 1.e-12 -136.473484271103160
xalmo-scf-md.inp 11 1.e-12 -136.705599282831827
almo-md.inp 11 1.e-12 -136.622582483306388
almo-md-wannier.inp 11 1.e-12 -136.473478972490227
almo-md-full-scf.inp 11 1.e-12 -136.705845207359971
almo-md-full-x-then-scf.inp 11 1.e-12 -136.986095054991779
almo-md-no-aspc.inp 11 1.e-12 -136.473484272129724
xalmo-scf-md.inp 11 1.e-12 -136.705599283542284
almo-md.inp 11 1.e-12 -136.622582484212415
almo-md-wannier.inp 11 1.e-12 -136.473478973446618
#EOF

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

@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
h2o.inp 1 1e-12 -17.12434837099559
h2o.inp 1 1e-12 -17.12434837130648
be.inp 1 1e-12 -14.49107600944466
#EOF

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

@ -4,9 +4,9 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests simmetry breaking in initialization for spin polarized systems
cu2cl6_m1_std.inp 1 2e-11 -183.77482833875405
cu2cl6_m3_std.inp 1 8e-11 -169.43148337857346
cu2cl6_m1_std.inp 1 2e-11 -183.77482833928417
cu2cl6_m3_std.inp 1 8e-11 -169.43148332807669
cu2cl6_m1_clp6cud9.inp 1 5e-13 -183.98920658853234
cu2cl6_m3_clp6cud9.inp 1 2e-10 -183.76051965991530
cu2cl6_m3_clp6cud9.inp 1 5e-13 -183.76051965979829
o2.inp 1 5e-13 -31.67129696553070
#EOF

4
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 1.135281644085
HeH-cdft-1.inp 71 3e-11 1.135281643193
HeH-cdft-2.inp 71 2e-11 1.681172869379
HeH-cdft-3.inp 71 8e-08 1.197176189824
HeH-cdft-4.inp 71 2e-11 1.567706385953
HeH-cdft-4.inp 71 2e-11 1.567706385507
#EOF

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 -16.132333052093834
ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052111456
#
dftd2_t1.inp 33 1.0E-14 -0.00291071418172
dftd2_t2.inp 33 1.0E-14 -0.00000858060151
@ -14,5 +14,5 @@ dftd3_t2.inp 33 1.0E-14
dftd3_t3.inp 33 1.0E-14 -0.00021588485204
#
dftd3src1.inp 33 1.0E-14 -0.02610167828267
dftd3src2.inp 33 1.0E-14 -0.01190472609911
dftd3src2.inp 33 1.0E-14 -0.01190472610032
#EOF

14
tests/QS/regtest-dft-vdw-corr-2/TEST_FILES
View file

@ -11,12 +11,12 @@ dftd3_t12.inp 33 1.0E-14
dftd3_t13.inp 33 1.0E-14 -0.00045037056834
dftd3_t14.inp 33 1.0E-14 -0.00022349123009
#
argon-vdW-DF1.inp 1 3e-13 -85.04054534686564
argon-vdW-DF2.inp 1 2e-13 -85.20254545249301
argon-vdW-DF-cx.inp 1 2e-13 -84.54205188160201
argon-vdW-DF1-C09.inp 1 9e-14 -84.50117957597702
argon-vdW-DF-optB88.inp 1 2e-13 -84.83650261171786
argon-vdW-DF-optPBE.inp 1 2e-13 -84.83934531950288
argon-vdW-DF2-b86r.inp 1 2e-13 -84.62927314670310
argon-vdW-DF1.inp 1 3e-13 -85.04054534692069
argon-vdW-DF2.inp 1 2e-13 -85.20254545254821
argon-vdW-DF-cx.inp 1 2e-13 -84.54205188165714
argon-vdW-DF1-C09.inp 1 9e-14 -84.50117957603226
argon-vdW-DF-optB88.inp 1 2e-13 -84.83650261177308
argon-vdW-DF-optPBE.inp 1 2e-13 -84.83934531955803
argon-vdW-DF2-b86r.inp 1 2e-13 -84.62927314675835
argon-vdW-DF-cx0p.inp 1 2e-13 -42.30331559084088
#EOF

2
tests/QS/regtest-dft-vdw-corr-3/TEST_FILES
View file

@ -3,7 +3,7 @@ argon06.inp 1 4e-13
argon07.inp 1 5e-13 -85.02497817793046
argon08.inp 1 4e-13 -85.02306261370136
argon09.inp 1 4e-13 -85.02787775596470
argon10.inp 1 3e-13 -85.02786470424022
argon10.inp 1 3e-13 -85.02786470427115
argon11.inp 1 3e-13 -84.67837136853488
argon12.inp 1 1e-12 -84.67843111943694
argon13.inp 1 1e-06 -84.81673425573452

10
tests/QS/regtest-dm-ls-scf-3/TEST_FILES
View file

@ -5,12 +5,12 @@ H2_curvy-1.inp 11 1e-13 -
H2_curvy-2.inp 11 2e-13 -27.808687287777051
H2_curvy-3.inp 11 1e-13 -27.808687287777047
H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839
H2O-ewindow-01.inp 11 2e-13 -17.178459065017723
H2O-dft-ecube.inp 11 1e-13 -51.496123150109
H2O-ewindow-01.inp 11 2e-13 -17.178459065026125
H2O-dft-ecube.inp 11 1e-13 -51.496123149381503
H2O-dipole.inp 39 1.0E-14 0.48621122999999999
H2O-restart-write.inp 11 1e-13 -51.496123150109
H2O-restart-read.inp 11 3e-13 -51.496123419141597
H2O-restart-read-curvy.inp 11 2e-13 -51.496124074418276
H2O-restart-write.inp 11 1e-13 -51.496123149381503
H2O-restart-read.inp 11 3e-13 -51.496123418414186
H2O-restart-read-curvy.inp 11 2e-13 -51.496124073690879
H2O-curvy-prop.inp 11 1e-13 -17.163926787927892
H2O-dftb-tc2-1.inp 11 1e-10 -65.156509353902877
H2O-dftb-tc2-2.inp 11 1e-13 -65.156509348964946

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

@ -1,15 +1,15 @@
H2O-dft-ls-DEFAULTS.inp 11 2e-13 -17.031737705902110
H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705902110
H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715849740
H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702667684
H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600341966
H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706145986
H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706145982
H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706145982
H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706145911
H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706152430
H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705902110
H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705902103
H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706145982
H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706145982
H2O-dft-ls-DEFAULTS.inp 11 2e-13 -17.031737705912356
H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705912356
H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715859993
H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702677930
H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600352223
H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706156235
H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706156235
H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706156235
H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706156161
H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706162669
H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705912356
H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705912356
H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706156235
H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706156235
#EOF

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 -16.973327967225579
H2O-elpa-redistribute.inp 11 2e-14 -16.973327966484170
# Force redistribution onto 2 MPI processes (instead of 6 with 8 MPI tasks in this system)
# This leads to slower diagonalization at least with the default heuristics
H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327967225579
H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327966484170
#EOF

6
tests/QS/regtest-elpa-qr/TEST_FILES
View file

@ -2,9 +2,9 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
si128-elpa.inp 48 6e-12 0.24150048520189
si128-elpa-qr.inp 48 6e-12 0.24150048520189
si128-elpa.inp 48 6e-12 0.24150048519605
si128-elpa-qr.inp 48 6e-12 0.24150048519605
# Disable block size checks for ELPA versions 201605 and more recent
# Potentially unsafe but not for this system with the allowed mpiranks
si128-elpa-qr-unsafe.inp 48 6e-12 0.24150048520189
si128-elpa-qr-unsafe.inp 48 6e-12 0.24150048519605
#EOF

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

@ -1,2 +1,2 @@
H2O-6.inp 1 2e-14 -17.14603641577057
H2O-6.inp 1 2e-14 -17.14603641519601
#EOF

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

@ -1,7 +1,7 @@
H2O_H2_pbe.inp 11 2e-9 -18.3216363855
H2O_H2_pbe_mp2.inp 11 1e-9 -18.3178512470
H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.3610866706
H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.9755218059
H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.361085684018075
H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.97552180590
H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029723471
H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029723455
H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.05060718524

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

@ -1,2 +1,2 @@
H2-big-1.inp 11 2e-13 -28.149134409271145
H2-big-1.inp 11 2e-13 -28.149134408985869
#EOF

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

@ -6,7 +6,7 @@
# tests GAPW GTH and ALL
# High-spin restricted open Kohn-Sham
Li-ROKS.inp 1 3e-14 -7.3389104099416302
NO2-ROKS.inp 1 1.0E-14 -203.77833570931807
NO2-ROKS.inp 1 1.0E-14 -203.77833570926944
# Level-shifting for ROKS
C-levelshift.inp 1 3e-13 -37.446946584782182
# Check restart for nmo = 0

4
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 -16.14000416589933
H2O_Hnopaw_pp.inp 1 2e-12 -14.67449624330570
H2O_allnopaw.inp 1 1e-11 -16.14000416634191
H2O_Hnopaw_pp.inp 1 2e-12 -14.67461500144429
H_hf_gapw_forcepaw.inp 1 4e-13 -0.42427650604842998
H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999
H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999

16
tests/QS/regtest-gapw/TEST_FILES
View file

@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
H2O-gapw-gth.inp 1 3e-14 -17.16034506414413
H2O-gapw-all.inp 1 1.0E-14 -75.88129901176967
H2O-gapw-gth.inp 1 3e-14 -17.16034506414043
H2O-gapw-all.inp 1 1.0E-14 -75.88129901177527
H2O-gapw-all_localize.inp 23 4e-10 7.0288209649
H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644
H2O-gapw-all_loc_list.inp 23 4e-10 6.9876037457000004
H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204
# test with presence of soft S
H2S-gapw.inp 1 3e-13 -11.26886317833357
H2S-gapw.inp 1 3e-13 -11.26886317831731
# tests GAPW 6-311++G(3df,3pd)
HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456
# tests GAPW 6-311++G(3df,3pd) and LSD
@ -22,9 +22,9 @@ H-gapw-all.inp 1 2e-13 -0
He2-all.inp 1 3e-13 -5.00398521082516
He2-all-md.inp 1 7e-10 -5.02915069972336
# new option : stride_xyz
H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414413
H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414043
# localization with non orthorhombic cell
H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710714778
H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711736
H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595
H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684
# TPSS functional
@ -33,9 +33,9 @@ Be_GAPW.inp 1 7e-13
Na_atom.inp 1 5e-13 -154.80563563671905
#
h2o_dist.inp 1 3e-13 -17.10541211310302
H2S-gapw-gop.inp 1 5e-13 -11.25667348897755
H2S-gapw-ot.inp 1 1e-12 -11.03318649906995
H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225810540
H2S-gapw-gop.inp 1 5e-13 -11.25667348799467
H2S-gapw-ot.inp 1 1e-12 -11.03318649928833
H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225805304
# XRD total density output to file
xrd.inp 0
# TEST GAPW meta functional (was buggy, now corrected)

48
tests/QS/regtest-gpw-1/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
Ar.inp 1 3e-13 -21.04944232945006
Ar.inp 1 3e-13 -21.04944231395054
NO2_lsd.inp 1 5e-14 -41.80953286582599
#QS
Ar-2.inp 1 3e-13 -21.04944232945005
Ar-2.inp 1 3e-13 -21.04944231395055
Ar-3.inp 1 1e-8 -21.04610861679239
H2O_tddfpt.inp 0
H2O-tddfpt-saop.inp 1 1e-13 -17.25120086998612
H2O-tddfpt-saop.inp 1 1e-13 -17.25120086999037
Ar-4.inp 1 4e-13 -21.02354170107187
Ar-5.inp 1 4e-13 -20.99356122928001
pyridine.inp 1 2e-13 -57.88808976704693
pyridine.inp 1 2e-13 -57.88808976772817
Ar-12.inp 1 2.0E-14 -20.98454527375586
# these should in fact have all 'identical' energies
Ar-6.inp 1 2e-13 -63.10192148105194
@ -23,13 +23,13 @@ Ar-9.inp 1 2e-13
Ar-10.inp 1 2e-13 -63.29916456439326
Ar-11.inp 1 2e-13 -63.29916456439327
# b97grimme and electronic kineitc energy
Ar-13.inp 1 8e-13 -21.198877719987479
Ar-13.inp 1 8e-13 -21.19887770475340
# different pseudo style
K2.inp 1 8e-12 -0.37652979291129
K2.inp 1 8e-12 -0.37652979317666
H2.inp 1 1.0E-14 -1.06345574964568
# printing of structure data
H2O-geoopt.inp 1 8e-14 -17.15265558939335
H2O-fixed.inp 1 4e-14 -17.15247383311236
H2O-geoopt.inp 1 8e-14 -17.15265559026891
H2O-fixed.inp 1 4e-14 -17.15247383327702
h2o_dip_berry.inp 17 1.0E-14 2.91646301
h2o_dip_iso.inp 17 1.0E-14 2.88539751
#pre-processor
@ -37,33 +37,33 @@ H2-inpp.inp 0
# vdW correction
vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172
# core_ppl on grid
core_pp_1.inp 1 8e-14 -17.06757316648271
core_pp_2.inp 1 3e-14 -16.52445511117634
core_pp_1.inp 1 8e-14 -17.06757316686475
core_pp_2.inp 1 3e-14 -16.52445511182576
# vdW correction
vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307
vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302
# finer xc grids
Ar-fine-1.inp 1 4e-14 -21.10344502369165
# a basis none first kind
H2O-none.inp 1 3e-14 -17.64549062021283
H2O-none.inp 1 3e-14 -17.64549062000253
# Test printing of sparse matrices without headers
H2O-noheader.inp 1 3e-14 -17.64549062021283
H2O-noheader.inp 1 3e-14 -17.64549062000253
# extended pseudopotentials
h4.t1.inp 1 4e-14 -2.09271001057167
h4.t2.inp 1 2e-13 -1.16908577342979
h4.t3.inp 1 9e-14 -2.02728809228231
h4.t4.inp 1 6e-14 2.2054533417672202
h4.t5.inp 1 4e-14 -2.09271001057167
h2.t1.inp 1 9e-14 -1.13667556231480
h2.t2.inp 1 5e-14 -1.1366755623147999
h4.t1.inp 1 4e-14 -2.09271001057907
h4.t2.inp 1 2e-13 -1.16908577343929
h4.t3.inp 1 9e-14 -2.02728809228922
h4.t4.inp 1 6e-14 2.20545334174384
h4.t5.inp 1 4e-14 -2.09271001057907
h2.t1.inp 1 9e-14 -1.13667556232085
h2.t2.inp 1 5e-14 -1.13667556232085
# EV93 xc functional
Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473727
Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606993
Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912686272
Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473645
Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606754
Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912686047
Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054496680776
Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904862
Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904859
# debug
Ne_debug.inp 1 1e-13 -34.33457110264324
Ne_debug.inp 1 1e-13 -34.33457110264323
# ghost md
ghost_md.inp 1 1.0E-14 0
#

12
tests/QS/regtest-gpw-2-1/TEST_FILES
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@ -7,13 +7,13 @@
H2-vib.inp 8 9e-06 3855.5249239999998
H2-vib_tc.inp 62 2e-05 -5.75148845
# test thermostats
H2O-2.inp 1 3e-14 -17.14619644954343
H2O-3.inp 1 4e-14 -17.14553123459507
H2O-4.inp 1 3e-14 -17.14677584574921
H2O-2.inp 1 3e-14 -17.14619644944913
H2O-3.inp 1 4e-14 -17.14553123442895
H2O-4.inp 1 3e-14 -17.14677584577026
# core ham bug
ZrO.inp 1 5e-14 -62.20520122489687
ZrO.inp 1 5e-14 -62.20520122490129
# new xc routines
Ar-12.inp 1 3e-13 -21.04251997602562
Ar-13.inp 1 8e-13 -21.12624105476781
Ar-12.inp 1 3e-13 -21.042519995759061
Ar-13.inp 1 8e-13 -21.12624107439710
# Metadynamics and restart of metadynamics
#EOF

18
tests/QS/regtest-gpw-2-2/TEST_FILES
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@ -1,17 +1,17 @@
H2O-meta_kinds.inp 1 4e-14 -17.161666748413939
H2O-meta.inp 1 2e-14 -17.16168353864566
H2O-meta_res0.inp 1 4e-14 -17.16173774136254
H2O-meta_res1.inp 1 3e-14 -17.16200759021088
H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901
H2O-meta_res3.inp 1 3e-14 -17.16211383661781
H2O-meta_kinds.inp 1 4e-14 -17.16166674842984
H2O-meta.inp 1 2e-14 -17.16168353866058
H2O-meta_res0.inp 1 4e-14 -17.16173774136890
H2O-meta_res1.inp 1 3e-14 -17.16200759021129
H2O-meta_res2.inp 1 1.0E-14 -17.16019189141385
H2O-meta_res3.inp 1 3e-14 -17.16211383662706
# tpss
H2O-tpss.inp 1 2e-13 -34.47564039699695
H2O-tpss.inp 1 2e-13 -34.47564039700952
# tpss new input
H2O-tpss_new.inp 1 2e-13 -34.47564039699695
H2O-tpss_new.inp 1 2e-13 -34.47564039700952
# farming
farming.inp 0
#more checking on metadynamics RESTART
H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02
H2O-meta_coord.inp 2 1.0E-14 -0.171568202245E+02
H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02
H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02
#dimer with nested IO iteration levels

10
tests/QS/regtest-gpw-2-3/TEST_FILES
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@ -7,10 +7,10 @@ hcn_ts_fix_x.inp 63 1e-14
hcn_ts_fix_y.inp 64 1e-14 -0.0003000000
hcn_ts_fix_z.inp 65 1e-14 0.0000000000
# chain of two coordination numbers
hcn_md.inp 1 2e-14 -16.50121471893103
hcn_meta_coord.inp 1 4e-14 -16.65113632018285
hcn_meta_chaincoord.inp 1 7e-14 -16.64019903523853
hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903523853
hcn_md.inp 1 2e-14 -16.50121471895406
hcn_meta_coord.inp 1 4e-14 -16.65113632013810
hcn_meta_chaincoord.inp 1 7e-14 -16.64019903493714
hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903493714
# Population colvar
H2O_meta_pop.inp 1 5e-08 -17.155197480118499
# Metadynamics with langevin on COLVAR
@ -21,5 +21,5 @@ Au13ico_mtd.inp 1 5e-13 -
Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79481882168199
Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606915975093
# tpss new input
H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035
H2O-tpss_lsd.inp 1 3e-13 -34.34058398103720
#EOF

42
tests/QS/regtest-gpw-3/TEST_FILES
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@ -11,58 +11,58 @@ He2H-.inp 1 3e-08 -0
H+-bloechl.inp 1 6e-11 0.018423285333850001
He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004
He2H-bloechl.inp 1 8e-12 -0.33998448719952001
H2O-bloechl.inp 1 1e-13 -17.15579833554386
H2O-bloechl-Spl.inp 1 4e-14 -17.15578542676137
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328290806
H2O-bloechl.inp 1 1e-13 -17.15579833528768
H2O-bloechl-Spl.inp 1 4e-14 -17.15578542650509
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115
# S**2
CN.inp 4 1.0E-14 0.751382
# testing of distributed rs grids
rsgrid-dist-1.inp 1 3e-11 -1.71460240870923
rsgrid-dist-1.inp 1 3e-11 -1.71460241038275
#BSSE
2H2O_bsse.inp 5 1.0E-14 -0.000221
2H2O_bsse_r.inp 5 1.0E-14 -0.000221
# This file is created from the previous run..
#H2O-1_3.restart 5
3H2O_bsse.inp 5 1.0E-14 -1.271064
3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271064
3H2O_bsse.inp 5 1.0E-14 -1.271011
3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271011
OH-H2O-bsse.inp 5 1.0E-14 -0.112213
# Langevin dynamics
H2O-langevin-1.inp 1 1.0E-14 -17.14549194476885
H2O-langevin-2.inp 1 1.0E-14 -17.14566019283229
H2O-langevin-1.inp 1 1.0E-14 -17.14549194468292
H2O-langevin-2.inp 1 1.0E-14 -17.14566019286764
#Ref grid
H2O-ref-1.inp 1 2e-14 -17.14023455321637
H2O-ref-2.inp 1 3e-14 -17.14023455851630
H2O-ref-1.inp 1 2e-14 -17.14023455320299
H2O-ref-2.inp 1 3e-14 -17.14023455845739
# All-to-all single communication in parallel runs
H2O-ata.inp 1 2e-08 -17.14619639410385
# Lowdin charges
CN-lowdin.inp 41 1.0E-14 1.000000
# High-spin restricted open Kohn-Sham
H-ROKS.inp 1 4e-14 -0.47437344090952999
H-ROKS.inp 1 4e-14 -0.47437344093798
N-ROKS.inp 1 2e-13 -9.72861898224368
O2-ROKS.inp 1 1.0E-14 -31.86289250203134
O2-ROKS.inp 1 1.0E-14 -31.86289250218324
# Onsager Model
H+solv1.inp 1 3e-12 -0.10460403923644
H2O-solv.inp 1 3e-13 -14.76967241572270
H2O-solv2.inp 1 3e-13 -14.76967241572270
H2O-solv.inp 1 3e-13 -14.76967241543246
H2O-solv2.inp 1 3e-13 -14.76967241543246
#XC_FUN NONE
H2O-xc_none.inp 1 5e-14 -13.34544415952613
H2O-xc_none.inp 1 5e-14 -13.34544293762806
# ghost atom dynamics
dynamics.inp 1 8e-09 -15.53408184176079
# RESP charges
CH3OH.inp 0
# distributed non-ortho grids
rsgrid-dist-2.inp 1 3e-14 -17.15330029002257
rsgrid-dist-2.inp 1 3e-14 -17.15330028606829
# also write wavefunctions
rsgrid-dist-3.inp 1 1e-13 -16.47649111001175
# ghost atom dynamics at high cutoff highlights problems
dynamics-2.inp 1 2e-13 -17.19699427513456
ghost_overlap.inp 1 7e-14 -17.10554013276377
ghost_overlap_vdw.inp 1 7e-14 -17.10561530347107
ghost_overlap.inp 1 7e-14 -17.10554013359490
ghost_overlap_vdw.inp 1 7e-14 -17.10561530430219
# Population analyses
NO2-mulliken.inp 41 1.0E-14 1.000000
NO2-lowdin.inp 41 1.0E-14 1.000000
# Test the new option relax_multiplicity
O2-UKS-GPW-relax_multip.inp 1 5.0E-14 -31.86509210039696
H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069253470
O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209564050
O2-UKS-GPW-relax_multip.inp 1 5.0E-14 -31.86509210053504
H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069242800
O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209577858
#EOF

60
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 -17.14546535885302
H2O-5.inp 1 2e-14 -17.14546535886802
# the added_MOs keyword
H2O-6.inp 1 2e-14 -17.14603641577057
H2O-6.inp 1 2e-14 -17.14603641519601
# tests BFGS and LBFGS and CG
H2-geo-1.inp 1 2e-11 -0.58531808516099
H2-geo-2.inp 1 2e-14 -1.12365243716306
H2-geo-1.inp 1 2e-11 -0.58531808517407002
H2-geo-2.inp 1 2e-14 -1.12365243716354
H2-geo-3.inp 1 4e-14 -1.12364549811055
H2-geo-4.inp 1 8e-13 -1.09108573590439
H2-geo-5.inp 1 1E-11 -1.15154865141102
H2-geo-4.inp 1 8e-13 -1.09108573600833
H2-geo-5.inp 1 1E-11 -1.15154865139492
# some problems with CU
Cu.inp 1 5.0E-14 -64.51883502593090
Cu.inp 1 5.0E-14 -64.51883502594850
# test derivatives and keywords
H2O-debug-1.inp 1 3e-14 -8.12084591824419
H2O-debug-2.inp 1 1.0E-14 -16.00183627256310
H2O-debug-3.inp 1 4e-14 -15.74262975087415
H2O-debug-4.inp 1 4e-14 -15.74262975087415
H2O-debug-2.inp 1 1.0E-14 -16.00183627257292
H2O-debug-3.inp 1 4e-14 -15.74262975093193
H2O-debug-4.inp 1 4e-14 -15.74262975093193
H2O-debug-5.inp 86 4e-10 -0.535129866059
H2O-debug-6.inp 86 4e-10 -0.535125994114
H2O-debug-7.inp 1 4e-12 -34.01122049558151
# new colvar
C2H4-meta.inp 1 7e-14 -14.34735860769307
C2H4-meta.inp 1 7e-14 -14.34735860769572
# improved atomic_kind
test-pdb.inp 1 3e-13 -115.77996962493103
test-pdb.inp 1 3e-13 -115.77996962516318
# Spin density DDAP charges
H2O+SC.inp 0
# spin restraint
spin_restraint.inp 1 9e-11 -4.6386880246752602
#New grouping colvar
H2O-meta_g.inp 1 2e-14 -17.16168353864566
H2O-meta_g.inp 1 2e-14 -17.16168353866058
#Colvar for hydronium
H2O-meta_hydro.inp 1 1e-13 -77.65379785712791
H2O-meta_hydro.inp 1 1e-13 -77.65379785769734
#NPT ensemble with QS
H2O-7.inp 1 3e-14 -17.14737299477585
H2O-7.inp 1 3e-14 -17.14737299451047
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp 1 1e-13 -16.594171446977342
H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778
H2O_wavelet_XZ.inp 1 3e-14 -16.58705134777258
H2O_wavelet_free.inp 1 1e-13 -16.59417144640717
H2O_wavelet_free2.inp 1 3e-14 -16.58217277110943
H2O_wavelet_XZ.inp 1 3e-14 -16.58705134722980
#function to compute splined values - distributed grids
NO2-EFG-1.inp 19 7e-09 0.2895206349779316
H2O-8.inp 1 2e-13 -16.99998002341023
H2O-9.inp 1 2e-13 -17.16151288983608
H2O-8.inp 1 2e-13 -16.99998002342145
H2O-9.inp 1 2e-13 -17.16151288984377
# a system with a very small (1x1) KS matrix
H.inp 1 2e-13 -0.40345508311902
# one (ghost) atom has no basis set associated
basis_none_1.inp 1 3e-12 -17.10569678703742
basis_none_2.inp 1 2e-12 -17.11076726662862
basis_none_1.inp 1 3e-12 -17.10569678759877
basis_none_2.inp 1 2e-12 -17.11076726695875
# cell opt with a restart
cell-1.inp 7 1.0E-14 -21.0495583581
cell-2.inp 7 1.0E-14 -21.0496558677
@ -59,18 +59,18 @@ He3_multi_ddapc.inp 1 3e-09
N.inp 1 2e-13 -9.66927782045851
N_notfixedMM.inp 1 2e-13 -9.66080047890004
#new diagonalization
h2o-otdiag.inp 1 8e-13 -17.099513470015619
h2o-diag.inp 1 6e-14 -16.101057762203698
h2o-diag-sub.inp 1 6e-14 -17.10796281400148
h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079
h2o-otdiag.inp 1 8e-13 -17.09951347030708
h2o-diag.inp 1 6e-14 -16.10105776251690
h2o-diag-sub.inp 1 6e-14 -17.10796281427774
h2o-otdiag-lsd.inp 1 1E-13 -12.43939517338400
#external electrostatic field
H2O-extpot.inp 11 2e-12 -17.140002715561561
H-extpot.inp 11 1e-12 0.367583149161544
H2O-analytic_vee.inp 11 3e-12 -17.165089831978857
H2O-read_cube.inp 11 3e-12 -17.165069594465521
H2O-analytic_vee.inp 11 3e-12 -17.165089831918642
H2O-read_cube.inp 11 3e-12 -17.165069594404645
# welltempered metadynamics
2H2O_meta_welltemp.inp 1 4e-14 -34.16302155141452
ND3_meta_welltemp.inp 1 2e-14 -11.80921591725914
2H2O_meta_welltemp.inp 1 4e-14 -34.16302155139748
ND3_meta_welltemp.inp 1 2e-14 -11.80921591725154
# gapw + npt
H2O-gapw.inp 1 3e-14 -17.138804316237351
#EOF

40
tests/QS/regtest-gpw-5/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
# mixing procedures nr. 1
si8_pmix.inp 1 7e-14 -31.292343006469419
si8_kerker.inp 1 1e-13 -31.152242948509159
si8_pulay.inp 1 1e-13 -31.160585460161109
si8_broy.inp 1 7e-14 -31.148630076168342
si8_pulay_md.inp 1 2e-14 -31.16148751725105
si8_pulay_skip.inp 1 5e-14 -31.161454050888501
si8_pmix.inp 1 7e-14 -31.29234300650718
si8_kerker.inp 1 1e-13 -31.15224294859119
si8_pulay.inp 1 1e-13 -31.16058546019718
si8_broy.inp 1 7e-14 -31.14863007620936
si8_pulay_md.inp 1 2e-14 -31.16148751713639
si8_pulay_skip.inp 1 5e-14 -31.16145405092692
# cholesky methods
si8_pulay_reduce.inp 1 1e-13 -31.160585460160672
si8_pulay_restore.inp 1 1e-13 -31.160585460161009
si8_pulay_inverse.inp 1 1e-13 -31.160585460160981
si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546015924
si8_pulay_off.inp 1 5e-13 -33.01431207828869
si8_pulay_reduce.inp 1 2e-13 -31.16058546019707
si8_pulay_restore.inp 1 2e-13 -31.16058546019718
si8_pulay_inverse.inp 1 1e-13 -31.16058546019690
si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546019509
si8_pulay_off.inp 1 5e-13 -33.01431207828869
#
si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239
si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065
si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296986724
si8_pulay_mocubes.inp 1 5e-13 -31.16058546019718
#
si7c_kerker_test4.inp 1 5e-13 -32.89092890918074
si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487108195
si7c_pulay_gapw.inp 1 5e-13 -32.83710556023730
si7c_broy_gapw.inp 1 5e-13 -32.76991775855248
si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.83664474205771
si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373736445
si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168871438
si7c_kerker_test4.inp 1 5e-13 -32.89092890929145
si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487122836
si7c_pulay_gapw.inp 1 5e-13 -32.83710556026517
si7c_broy_gapw.inp 1 5e-13 -32.76991775845813
si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.83664474208422
si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373739007
si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168873963
#EOF

8
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-9 555.1772143350
si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.1771778293
#
si8_lsd_broy_stm.inp 1 2e-13 -30.92831595105484
si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4657847675
si8_lsd_broy_wc.inp 23 4e-09 2032.3804942081999
si8_lsd_broy_stm.inp 1 2e-13 -30.92831595126394
si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4655686718
si8_lsd_broy_wc.inp 23 4e-09 2032.3788474873
#EOF

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

@ -1,6 +1,6 @@
si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2148538213
si8_lsd_broy_wc_list.inp 23 4e-10 992.1692768095
si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475504585
si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2137083255
si8_lsd_broy_wc_list.inp 23 4e-10 992.1693045962
si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475824044
si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499
#
c8_kerker.inp 1 1e-13 -44.11857062837854

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

@ -2,10 +2,10 @@ c8_kerker_gapw.inp 1 5e-14
#
c8_broy.inp 1 2e-13 -43.77621008751571
c8_broy_gop.inp 1 9e-07 -44.221327896913358
c8_broy_gapw.inp 1 2e-12 -41.317194609546730
c8_broy_gapw.inp 1 4e-14 -41.31719460954863
c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212
# NLCC corrected pseudos with forces
Ne_nlcc_md.inp 1 5e-14 -70.15254024271441
Ne_nlcc_md.inp 1 5e-14 -70.152540242702045
# diagonalization library
c8_broy_elpa.inp 1 3e-12 -43.77621008751571
# NLCC corrected pseudos with forces for GAPW

6
tests/QS/regtest-gpw-7/TEST_FILES
View file

@ -1,11 +1,11 @@
# Krylov space refiniment
si8_pmix_otdiag.inp 1 7e-14 -30.94979216396094
si8_pmix_otdiag.inp 1 7e-14 -30.949792164003490
si8_broy_kry.inp 1 2e-10 -31.065344498161199
si8_broy_kry_r.inp 1 4e-10 -31.065371268044029
#metadyn with min displacement
H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928645E+02
H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02
H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041401E+02
# smearing and g-space mixing with LSD
si8_broy_lsd.inp 1 7e-14 -31.14863007675815
si8_broy_lsd.inp 1 7e-14 -31.1486300767991900
md-01.inp 2 1.0E-10 -0.116386167908E+01
#EOF

16
tests/QS/regtest-gpw-8/TEST_FILES
View file

@ -1,20 +1,20 @@
# bugs in berry phase dipole
bug_ai_moments.inp 39 1.0E-14 0.28412117
#
si8_broy_stm.inp 1 2e-13 -30.92831595105487
si8_broy_stm.inp 1 2e-13 -30.92831595126399
si8_broy_wc.inp 23 2e-06 1902.3469570831001
si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001
si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048901
si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048799
# block Davidson diagonalization
si8_broy_dav_t300.inp 1 3e-12 -30.971242893996461
si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047999371
si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047969130
si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031
si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207092921
si8_broy_std_md.inp 1 6e-14 -31.065487707041239
si8_broy_dav_md.inp 1 2e-13 -31.072835506792411
si8_broy_davsparse_md.inp 1 5e-14 -31.06607603272782
si8_broy_dav_t300_lsd.inp 1 1e-13 -30.973002070972000
si8_broy_std_md.inp 1 6e-14 -31.065487707035060
si8_broy_dav_md.inp 1 2e-13 -31.072835506867970
si8_broy_davsparse_md.inp 1 5e-14 -31.066076032740830
#
si8_broy_ch.inp 1 8e-14 -30.95911274380945
si8_broy_ch.inp 1 8e-14 -30.959112743855130
#
mao_1.inp 1 1e-10 -34.301686017820316
mao_2.inp 1 1e-10 -34.301686017820316

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 -13.924538806910600
C2H4_GRRM.inp 1 1.0E-12 -13.924538806947320
h2o_GRRM.inp 8 8.0E-06 1465.672
C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806910600
C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806947320
h2o_frozen_GRRM.inp 8 8.0E-06 872.278
#
C2H4_SCINE.inp 1 1.0E-12 -13.137211552379020
C2H4_SCINE.inp 1 1.0E-12 -13.137211552407610
h2o_SCINE.inp 8 8.0E-06 1465.672
#EOF

12
tests/QS/regtest-hfx-2/TEST_FILES
View file

@ -1,10 +1,10 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
H2O-c.inp 1 8.0E-14 -16.68704759380189
H2O-sl.inp 1 8.0E-14 -16.68704759380181
H2O-lsd-c.inp 1 8.0E-14 -16.68704759380189
H2O-lsd-sl.inp 1 8.0E-14 -16.68704759380183
H2O-lsd-c_ic.inp 1 8.0E-14 -16.68704759380189
H2O-lsd-sl_ic.inp 1 8.0E-14 -16.68704759380183
H2O-c.inp 1 8.0E-14 -16.68704759379992
H2O-sl.inp 1 8.0E-14 -16.68704759379987
H2O-lsd-c.inp 1 8.0E-14 -16.68704759379992
H2O-lsd-sl.inp 1 8.0E-14 -16.68704759379986
H2O-lsd-c_ic.inp 1 8.0E-14 -16.68704759379992
H2O-lsd-sl_ic.inp 1 8.0E-14 -16.68704759379986
#EOF

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

@ -4,6 +4,6 @@ H2O-hfx-periodic-ri-truncated.inp 1 5.0E-12
H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15358900494054
CH-hfx-ri-mo.inp 1 1.0E-12 -37.91967383839648
CH-hfx-ri-rho.inp 1 1.0E-10 -38.26006228356700
CH3-ADMM.inp 1 1.0E-12 -7.36918928540100
CH3-hfx-converged.inp 1 1.0E-12 -7.21317273072467
Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949221326
CH3-ADMM.inp 1 1.0E-12 -7.36918928538798
CH3-hfx-converged.inp 1 1.0E-12 -7.21317273072467
Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949221326

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 -7.36850964072388
CH3-PBE0.inp 1 1e-13 -7.36936246289037
CH3-PBE0_TC.inp 1 1e-13 -7.35880126708183
CH4-HSE06.inp 1 2e-13 -8.07752172778180
CH4-HSE06_2.inp 1 2e-13 -8.07752172778180
CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172778180
CH4-rsLDA.inp 1 4e-12 -8.07876568953383
CH4-PBE0.inp 1 2e-13 -8.07859057522174
CH4-PBE0_TC.inp 1 2e-13 -8.06493647353703
CH3-HSE06.inp 1 3e-13 -7.36850964071318
CH3-PBE0.inp 1 1e-13 -7.36936246287967
CH3-PBE0_TC.inp 1 1e-13 -7.35880126707143
CH4-HSE06.inp 1 2e-13 -8.07752172778785
CH4-HSE06_2.inp 1 2e-13 -8.07752172778785
CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172778785
CH4-rsLDA.inp 1 3e-13 -8.07876568953425
CH4-PBE0.inp 1 2e-13 -8.07859057522753
CH4-PBE0_TC.inp 1 2e-13 -8.06493647354302
#EOF

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 -16.955115129211752
H2O-hfx-atprop.inp 1 8e-14 -16.95511512921416
H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398027926E+02
H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496522
H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496523
H2O-hfx-ls-rtp.inp 1 1e-13 -16.83980778496808
H2O-hfx-ls-rtp-bch.inp 1 1e-13 -16.83980778496808
H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398023991E+02
H2O-hfx-ls-emd-ngs.inp 2 1.0E-14 -0.167496522883E+02
#EOF

36
tests/QS/regtest-hirshfeld/TEST_FILES
View file

@ -4,22 +4,22 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
htest_1.inp 1 2e-14 -17.14603641577057
htest_2.inp 1 2e-14 -17.14603641577057
htest_3.inp 1 3e-14 -17.14603641577057
htest_4.inp 1 2e-14 -17.14603641577057
htest_5.inp 1 3e-14 -17.14603641577057
htest_6.inp 1 2e-14 -17.14603641577057
htest_7.inp 1 3e-14 -17.13771713040886
htest_8.inp 1 3e-14 -17.13771713040886
htest_9.inp 1 3e-14 -17.13771713040886
hlsd_1.inp 1 2e-14 -16.81101156919560
hlsd_2.inp 1 2e-14 -16.81101156919560
hlsd_3.inp 1 2e-14 -16.81101156919560
hlsd_4.inp 1 2e-14 -16.81101156919560
hlsd_5.inp 1 2e-14 -16.81101156919560
hlsd_6.inp 1 4e-14 -16.80070757657819
hlsd_7.inp 1 4e-14 -16.80070757657819
hlsd_8.inp 1 4e-14 -16.80070757657819
hlsd_9.inp 1 4e-14 -16.80070757657819
htest_1.inp 1 2e-14 -17.14603641519601
htest_2.inp 1 2e-14 -17.14603641519601
htest_3.inp 1 3e-14 -17.14603641519601
htest_4.inp 1 2e-14 -17.14603641519601
htest_5.inp 1 3e-14 -17.14603641519601
htest_6.inp 1 2e-14 -17.14603641519601
htest_7.inp 1 3e-14 -17.13771713041177
htest_8.inp 1 3e-14 -17.13771713041177
htest_9.inp 1 3e-14 -17.13771713041177
hlsd_1.inp 1 2e-14 -16.81101156813314
hlsd_2.inp 1 2e-14 -16.81101156813314
hlsd_3.inp 1 2e-14 -16.81101156813314
hlsd_4.inp 1 2e-14 -16.81101156813314
hlsd_5.inp 1 2e-14 -16.81101156813314
hlsd_6.inp 1 4e-14 -16.80070757658133
hlsd_7.inp 1 4e-14 -16.80070757658133
hlsd_8.inp 1 4e-14 -16.80070757658133
hlsd_9.inp 1 4e-14 -16.80070757658133
#EOF

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 -5.83598205931219
CH_BeckeRoussel_R_0.0.inp 1 8e-14 -5.83598205931274
CH_BeckeRoussel_R_1.0.inp 1 7e-13 -5.19566047832476
H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710761742
H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850055908
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775
H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710762995
H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850057247
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290241284
CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251
H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465
H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854822981
CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148
CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998
H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364
H2O_GV09_1.0.inp 1 1e-13 -13.36025091212545
#EOF

12
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 -7.9439220739606702
CH3-PBE0_TC.inp 1 6e-14 -7.3435180381291101
CH3-PBE0_TC_LRC.inp 1 2e-14 -7.3584876704013196
CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773
CH4-PBE0_TC.inp 1 2e-13 -7.94392207394980
CH3-PBE0_TC.inp 1 6e-14 -7.34351803811805
CH3-PBE0_TC_LRC.inp 1 2e-14 -7.35848767039026
CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821193431
farming-1.inp 0
Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946
Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184619993640
wB97X-V.inp 1 3e-13 -1.11098988553660
Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008
wB97X-V.inp 1 3e-13 -1.11098988553847
#EOF

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 -45.10384660418016
c_2.inp 1 1.0E-14 -45.68042106170807
c_3.inp 1 2e-14 -45.66762356228016
c_4.inp 1 3e-14 -45.66762356228016
c_5.inp 1 3e-14 -46.02680478900357
c_6.inp 1 3e-14 -45.65758013574602
c_gapw.inp 1 2e-14 -302.06260708256889
c_gapwxc.inp 1 2e-14 -45.66746891744315
c_1.inp 1 1.0E-14 -45.10384660417721
c_2.inp 1 1.0E-14 -45.68042106170509
c_3.inp 1 2e-14 -45.66762356227670
c_4.inp 1 3e-14 -45.66762356227670
c_5.inp 1 3e-14 -46.02680478900018
c_6.inp 1 3e-14 -45.65758013574263
c_gapw.inp 1 2e-14 -302.06260709151996
c_gapwxc.inp 1 2e-14 -45.66746891704994
cn_1.inp 1 6e-13 -49.27303752713806
c_dos.inp 1 1.0E-14 -45.65699752126761
c_dos.inp 1 1.0E-14 -45.65699752126638
#EOF

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

@ -10,7 +10,7 @@ Al_1_4.inp 1 4.0E-12
H_sym.inp 0
cc1.inp 1 1.0E-12 -45.64761389790363
cc2.inp 1 1.0E-12 -46.03625569798420
C_bs.inp 1 1.0E-12 -11.26359819449280
C_bs.inp 1 1.0E-12 -11.26359819446578
C_band1.inp 1 1.0E-12 -45.08915810850318
C_band2.inp 1 1.0E-12 -45.08915810850318
C_band3.inp 1 1.0E-12 -45.08903830920785

14
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 -17.23116251469094
H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.132898334541299
H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.231162514734059
H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251470402
H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.13289833455457
H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.23116251474715
H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035426581175
H2O-hybrid-tpssh_libxc.inp 1 3e-14 -76.40464600997517
H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.1328983345452
H2O-tpssx_libxc.inp 1 3e-13 -33.883009632073247
diamond_br89_libxc_uks.inp 1 7e-14 -11.06581614903731
diamond_br89_libxc.inp 1 7e-14 -11.06581614903731
H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.13289833455847
H2O-tpssx_libxc.inp 1 3e-13 -33.88300963208589
diamond_br89_libxc_uks.inp 1 7e-14 -11.06581614908332
diamond_br89_libxc.inp 1 7e-14 -11.06581614908332
#EOF

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 -51.14051793380911
w3-filter-2.inp 1 1.0E-14 -78.30555080272261
w3-filter.inp 1 8.0E-13 -51.14051793253244
w3-filter-2.inp 1 1.0E-14 -78.30555080313505
#EOF

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 2e-11 -17.14960221352944
H2O_lri_stress.inp 1 6e-13 -17.14960221355828
H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567
H2O_lri_shg.inp 1 2e-13 -10.25090613732856
H2O_lri_shg.inp 1 2e-13 -10.25090613732518
H2O_lri_molopt.inp 1 1e-07 -17.16069016913325
H2O_lri_ppl.inp 72 1e-07 0.00096169
#EOF

10
tests/QS/regtest-ls-rtp/TEST_FILES
View file

@ -6,14 +6,14 @@
# test mulliken constraints
H2O-ls-emd.inp 1 1e-11 -17.0890686606
H2O-ls-emd-ewindow.inp 67 2e-11 0.05293807927656
H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719537104
H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706661396
H2O-ls-rtp.inp 1 6e-14 -17.08907732640686
H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732640686
H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719537816
H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706662020
H2O-ls-rtp.inp 1 6e-14 -17.08907732641316
H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732641316
H2O-ls-emd-scf-restart.inp 1 1e-11 -17.0890686606
H2O-ls-emd-mcweeny.inp 1 1e-11 -17.0890686606
H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 -17.0890598734
emd-KG.inp 1 1e-14 -18.11820168793887
emd-KG.inp 1 1e-14 -18.11820168769549
H2plus-ls-rtp.inp 1 2e-12 -0.52809706445746
H2plus-ls-rtp2.inp 1 3e-13 -0.53624161700164
H2O-ls-emd-mixing.inp 1 2e-11 -17.0889404255

16
tests/QS/regtest-lvlshift/TEST_FILES
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@ -6,15 +6,15 @@
#
# check that the level shifting technique has no influence on total energy and HOMO-LUMO gap
# METHOD gpw ; CHOLESKY inverse
c2h2-gpw-inverse.inp 1 1.0E-12 -12.473871092222
c2h2-gpw-inverse.inp 52 1.0E-8 0.261219
c2h2-gpw-inverse.inp 1 1.0E-12 -12.47387109223699
c2h2-gpw-inverse.inp 52 1.0E-8 0.261219
# METHOD gpw ; CHOLESKY off
c2h2-gpw-off.inp 1 1.0E-12 -12.473871092222
c2h2-gpw-off.inp 52 1.0E-8 0.261219
c2h2-gpw-off.inp 1 1.0E-12 -12.47387109223699
c2h2-gpw-off.inp 52 1.0E-8 0.261219
# METHOD gpw ; CHOLESKY reduce
c2h2-gpw-reduce.inp 1 1.0E-12 -12.473871092222
c2h2-gpw-reduce.inp 52 1.0E-8 0.261219
c2h2-gpw-reduce.inp 1 1.0E-12 -12.47387109223699
c2h2-gpw-reduce.inp 52 1.0E-8 0.261219
# METHOD gpw ; CHOLESKY restore
c2h2-gpw-restore.inp 1 1.0E-12 -12.473871092222
c2h2-gpw-restore.inp 52 1.0E-8 0.261219
c2h2-gpw-restore.inp 1 1.0E-12 -12.47387109223699
c2h2-gpw-restore.inp 52 1.0E-8 0.261219
#EOF

22
tests/QS/regtest-md-extrap/TEST_FILES
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@ -4,23 +4,23 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
extrap-1.inp 1 7e-08 -34.297439482884457
extrap-2.inp 1 7e-08 -34.29743973262724
extrap-3.inp 1 7e-08 -34.29743973259221
extrap-2.inp 1 7e-08 -34.297439732627240
extrap-3.inp 1 7e-08 -34.297439732592210
extrap-4.inp 1 4e-06 -23.968203720587439
extrap-5.inp 1 7e-08 -34.29743973259221
extrap-6.inp 1 7e-08 -34.29743996643133
extrap-7.inp 1 6e-07 -24.76643074460451
extrap-8.inp 1 7e-08 -34.29743818524954
extrap-5.inp 1 7e-08 -34.297439732592210
extrap-6.inp 1 7e-08 -34.297439966431330
extrap-7.inp 1 6e-07 -24.766383579186960
extrap-8.inp 1 7e-08 -34.297438185249540
extrap-9.inp 1 7e-08 -34.297439690709957
extrap-10.inp 1 7e-08 -34.29743973259221
extrap-10.inp 1 7e-08 -34.297439732592210
extrap-1-far.inp 1 4e-07 -34.037891375210037
extrap-2-far.inp 1 4e-07 -34.037891355615457
extrap-3-far.inp 1 4e-07 -34.03789135566709
extrap-3-far.inp 1 4e-07 -34.037891355667090
extrap-4-far.inp 1 4e-07 -34.037891355665508
extrap-5-far.inp 1 4e-07 -34.03789135566709
extrap-6-far.inp 1 4e-07 -34.03789123925006
extrap-5-far.inp 1 4e-07 -34.037891355667090
extrap-6-far.inp 1 4e-07 -34.037891239250060
extrap-7-far.inp 1 4e-07 -34.037891330267698
extrap-8-far.inp 1 4e-07 -34.037891355666268
extrap-9-far.inp 1 4e-07 -34.037891566935699
extrap-10-far.inp 1 4e-07 -34.03789135566709
extrap-10-far.inp 1 4e-07 -34.037891355667090
#EOF

14
tests/QS/regtest-md-lgvregion/TEST_FILES
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@ -3,11 +3,11 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
langevin_regions-1.inp 1 4e-09 -34.28350376127468
langevin_regions-2.inp 1 9e-09 -34.296779972654349
langevin_regions-3.inp 1 4e-09 -34.28350376127468
langevin_regions-4.inp 1 9e-09 -34.287272756211649
langevin_regions-5.inp 1 9e-09 -34.367438373279330
langevin_regions-6.inp 1 9e-09 -34.36335765731263
langevin_regions-7.inp 1 9e-09 -34.37404052243433
langevin_regions-1.inp 1 4e-09 -34.28350497029994
langevin_regions-2.inp 1 9e-09 -34.29678091854693
langevin_regions-3.inp 1 4e-09 -34.28350497029994
langevin_regions-4.inp 1 9e-09 -34.28727330165907
langevin_regions-5.inp 1 9e-09 -34.36743837327933
langevin_regions-6.inp 1 9e-09 -34.36335813030992
langevin_regions-7.inp 1 9e-09 -34.37404120268130
#EOF

2
tests/QS/regtest-meta/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
H2O-IP-meta.inp 2 2e-11 -0.171588390000E+02
acid_water_meta.inp 1 8e-14 -79.84585655592824
acid_water_meta.inp 1 8e-14 -79.84585655596871
#EOF

2
tests/QS/regtest-mp2-2/TEST_FILES
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@ -1,3 +1,3 @@
Ne2.inp 11 1e-13 -257.6386916124826
H2O-02.inp 11 8e-14 -17.157097359314413
H2O-02.inp 11 8e-14 -17.157097357548857
#EOF

4
tests/QS/regtest-mp2-3/TEST_FILES
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@ -1,3 +1,3 @@
H2O-03.inp 11 3e-13 -17.156342204430604
CH3_GPW.inp 11 4e-13 -7.299545357465924
H2O-03.inp 11 3e-13 -17.156342200276399
CH3_GPW.inp 11 4e-13 -7.299545357477856
#EOF

8
tests/QS/regtest-mp2-grad/TEST_FILES
View file

@ -1,8 +1,8 @@
H2O_grad_mme.inp 11 4e-09 -16.766973106034889
H2O_grad_gpw.inp 11 4e-07 -16.990049647682127
H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963722
O2_dyn.inp 11 2e-11 -31.519149230450324
O2_dyn_mme.inp 72 1e-8 0.50585916
H2O_grad_gpw.inp 11 2e-08 -16.990049628200634
H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963856
O2_dyn.inp 11 2e-11 -31.519148246527102
O2_dyn_mme.inp 72 1e-8 0.50585576
CH_dyn_screen.inp 11 2e-04 -5.700371305153854
MOM_MP2_geoopt.inp 11 2e-06 -13.969021542684464
H2O_MD_mme.inp 11 1e-10 -17.056807611430269

4
tests/QS/regtest-mp2-stress/TEST_FILES
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@ -1,5 +1,5 @@
H2O_stress_an.inp 31 2E-5 -6.50931513E+00
H2O_stress_numdiag_mme.inp 31 2e-04 7.69739704E-02
H2O_stress_an.inp 31 2E-5 -6.50948035E+00
H2O_stress_numdiag_mme.inp 31 2e-04 7.69446727E-02
H2_stress_num.inp 31 2e-04 -3.92969741E+00
H2_stress_num_mme.inp 31 1e-06 -1.10026734E+00
CH3_stress_an.inp 31 3e-04 1.66383004E+01

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

@ -1,8 +1,8 @@
graphite.inp 2 2e-09 -0.192757851961E+02
graphite2.inp 2 2e-07 -0.191844938628E+02
graphite3.inp 2 2e-09 -0.192757851961E+02
graphite.inp 2 2e-09 -0.195249325151E+02
graphite2.inp 2 3e-09 -0.197272966932E+02
graphite3.inp 2 2e-09 -0.195249325151E+02
graphite-stm.inp 0
graphite-lumo.inp 30 1.0E-14 -15.517030
graph_b111.inp 31 1.0E-14 2.15954942E+01
graph_b111_gapw.inp 31 1.0E-14 1.70660903E+01
graph_b111.inp 31 1.0E-14 2.15956188E+01
graph_b111_gapw.inp 31 1.0E-14 1.70660770E+01
#EOF

6
tests/QS/regtest-ot-1-vib/TEST_FILES
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@ -6,7 +6,7 @@
# Mode selectiv vibrational analysis and intensities
H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.010078
H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.010078
vib-mixed.inp 8 1e-14 2160.694014
dip-mixed.inp 11 2e-14 -17.248506334900103
vib-int-mixed.inp 8 1e-14 2284.491110
vib-mixed.inp 8 1e-14 2160.693948
dip-mixed.inp 11 2e-14 -17.248506334913024
vib-int-mixed.inp 8 1e-14 2284.489403
#EOF

36
tests/QS/regtest-ot-1/TEST_FILES
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@ -3,20 +3,20 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
H2O.inp 1 4.0E-14 -17.13993294311922
H2O-print.inp 1 4.0E-14 -17.13993294311922
H2O.inp 1 4.0E-14 -17.13993294347306
H2O-print.inp 1 4.0E-14 -17.13993294347306
#restart
H2O-OT-1.inp 1 8e-13 -17.13993288675962
H2O-OT-1.inp 1 8e-13 -17.13993288711863
#restart
H2O-OT-2.inp 1 8e-14 -17.13993271133824
H2O-OT-2.inp 1 8e-14 -17.13993271169253
#restart
H2O-OT-3.inp 1 7e-14 -17.14010565288169
H2O-OT-3.inp 1 7e-14 -17.14010565296123
#restart
H2O-OT-4.inp 1 1e-13 -17.13983663795506
H2O-OT-4.inp 1 1e-13 -17.13983663796186
# restart, state selective
H2O-OT-5.inp 1 5e-14 -17.14028119979442
H2O-OT-5.inp 1 5e-14 -17.14028120016578
# SCF not converged
H2O-OT-6.inp 1 8e-13 -17.14023441029536
H2O-OT-6.inp 1 8e-13 -17.14023441038941
# LSD
H2-1.inp 1 4e-13 -0.81434928939885998
H2-2.inp 1 8e-13 -0.80551808334119002
@ -31,24 +31,24 @@ Ar-19.inp 1 4e-13 -
Ar-20.inp 1 4e-13 -20.95260103651540
Ar-21.inp 1 3e-13 -20.949153295811559
# OT and occuation
H2O-7.inp 1 5.0E-14 -16.61131961071692
H2O-7.inp 1 5.0E-14 -16.61131960956056
H2O-8.inp 1 2e-07 -16.810982640293279
H2O-9.inp 1 3e-09 -16.811010284996321
H2O-10.inp 1 2e-10 -16.811011547670141
# OT ASPC
H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294716708
H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008001
H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199188684
H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373464
H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757735
H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008472001
H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294752105
H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008365
H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199189048
H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373829
H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068768173
H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008477993
# Input driven basis set and potential
H2O-bs_input.inp 1 4e-14 -17.13993294311922
H2O-bs_input.inp 1 4e-14 -17.13993294347306
#broyden
H2O-broyden-1.inp 1 3e-14 -17.16150836006840
H2O-broyden-1.inp 1 3e-14 -17.16150836032286
H2O-broyden-2.inp 1 2e-05 -17.160495479573299
#inverse_update_preconditioner solve
H2O-inverse_up.inp 1 1.0E-14 -17.14017488226564
H2O-inverse_up.inp 1 1.0E-14 -17.14017488222629
#magnetic dipole moment
H2O-magnetic.inp 17 1.0E-14 0.00000000
#EOF

38
tests/QS/regtest-ot-2/TEST_FILES
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@ -4,35 +4,35 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# some tests of restricted
N3-1.inp 1 1e-13 -29.59821176173586
N3-1.inp 1 1e-13 -29.598211761677990
N3-2.inp 1 1e-11 -29.659321253359352
# some tests of SIC needs restarting from N3-1 for stability
# teo: no need anymore due to the new way of handling the restart
# file. it's not overwritten anymore..
N3-3.inp 1 3e-10 -29.4910404064658
N3-4.inp 1 3e-11 -29.21393266860803
N3-5.inp 1 5e-11 -29.50636857429028
N3-3.inp 1 3e-10 -29.491040406465800
N3-4.inp 1 3e-11 -29.213932668608030
N3-5.inp 1 5e-11 -29.506368574290280
N3-6.inp 1 2e-10 -29.471559007370779
N3-7.inp 1 4e-11 -29.34245996481164
N3-8.inp 1 1e-11 -27.49588880558365
N3-7.inp 1 4e-11 -29.342459964811640
N3-8.inp 1 1e-11 -27.495888805583650
N3-9.inp 1 8e-07 -29.518552099878299
N3-10.inp 1 1E-12 -29.76885496566072
N3-10.inp 1 1E-12 -29.768854965665940
# further sics
H2O-sic-ad-1.inp 1 6e-14 -16.09479367270069
H2O-sic-ad-2.inp 1 4e-14 -16.19211475612121
H2O-sic-ad-1.inp 1 6e-14 -16.09479367271414
H2O-sic-ad-2.inp 1 4e-14 -16.19211475613392
# running H LSD
H-1.inp 1 1e-13 -0.4874782292714
H-2.inp 1 8e-14 -0.48747588716604001
# elec_conf
H2O-1.inp 1 5e-14 -15.42239209734336
H2O-1.inp 1 5e-14 -15.42239209735920
# outer scf with FULL_ALL
H2O.inp 1 3e-13 -17.16150637178126
H2O.inp 1 3e-13 -17.16150637179184
# different parallel distributions
H2O-dist-1.inp 1 5.0E-14 -34.28553811387586
H2O-dist-2.inp 1 5.0E-14 -34.28553811387586
H2O-dist-3.inp 1 5.0E-14 -34.28553811387586
H2O-dist-4.inp 1 5.0E-14 -34.28553811387586
H2O-dist-8.inp 1 8e-14 -33.47012389900128
H2O-dist-1.inp 1 5.0E-14 -34.28553811389267
H2O-dist-2.inp 1 5.0E-14 -34.28553811389267
H2O-dist-3.inp 1 5.0E-14 -34.28553811389267
H2O-dist-4.inp 1 5.0E-14 -34.28553811389267
H2O-dist-8.inp 1 8e-14 -33.47012389900991
H2_trip.inp 1 2e-12 -0.71619563505473
C-sic-1.inp 1 5e-13 -5.25260234791279
C-sic-2.inp 1 1e-13 -5.28420620593518
@ -40,12 +40,12 @@ C-sic-2.inp 1 1e-13
C_ot.inp 1 1e-13 -5.33746454516253
# use of the fermi distribution
C_fermi.inp 1 1e-13 -5.34109284627944
Al_fermi.inp 1 5e-14 -8.17296838744519
Al_fermi.inp 1 5e-14 -8.17296838739042
# go through planned FFTs, but don't check results, they will depend on the selected plan
H2O-plan-2.inp 0
H2O-plan-3.inp 0
#broyden minimization
H2O-broy.inp 1 5.0E-14 -15.92280592861541
H2O-broy.inp 1 5.0E-14 -15.92280592863554
#BASIC_SPATIAL_DISTRIBUTION test
H2O-dist-17.inp 1 8e-14 -33.47012389900128
H2O-dist-17.inp 1 8e-14 -33.47012389900991
#EOF

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 -17.09532117667713
h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256793949
h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220196384
h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134600094
o2_ot_chol_1.inp 1 6e-14 -31.70785812509056
o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826054357
o2_ot_lwdn_1.inp 1 5e-14 -31.70373819273748
o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403024837
h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407895316
h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407895316
h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948158617
h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948158617
h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079410870
h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079410870
h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125382258
h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125382258
no_ot_precond_2.inp 1 1.0E-14 -24.42342773824958
no_ot_precond_3.inp 1 1.0E-14 -24.42342773824958
no_ot_precond_5.inp 1 3e-14 -24.52785846603058
no_ot_precond_6.inp 1 3e-14 -24.52785846603058
no_ot_precond_7.inp 1 1.0E-14 -24.50843741738176
no_ot_precond_8.inp 1 1.0E-14 -24.50843741738176
no_ot_precond_10.inp 1 1.0E-14 -24.51330398783868
no_ot_precond_11.inp 1 1.0E-14 -24.51330398783868
h2o_ot_chol_1.inp 1 9e-14 -17.09532117669215
h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256795214
h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220197871
h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134601361
o2_ot_chol_1.inp 1 6e-14 -31.70785812513002
o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826058755
o2_ot_lwdn_1.inp 1 5e-14 -31.70373819277881
o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403029244
h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407904090
h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407904090
h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948167220
h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948167220
h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079420190
h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079420190
h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125390910
h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125390910
no_ot_precond_2.inp 1 1.0E-14 -24.42342773822931
no_ot_precond_3.inp 1 1.0E-14 -24.42342773822931
no_ot_precond_5.inp 1 3e-14 -24.52785846600640
no_ot_precond_6.inp 1 3e-14 -24.52785846600640
no_ot_precond_7.inp 1 1.0E-14 -24.50843741735971
no_ot_precond_8.inp 1 1.0E-14 -24.50843741735971
no_ot_precond_10.inp 1 1.0E-14 -24.51330398781535
no_ot_precond_11.inp 1 1.0E-14 -24.51330398781535
#EOF

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 -17.13045715682445
h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715682446
o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200227994
o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200227994
h2o_ot_refine_3.inp 1 3e-14 -17.08884672062968
h2o_ot_refine_4.inp 1 2e-14 -17.11857283462895
o2_ot_refine_3.inp 1 5e-13 -31.60858514409655
o2_ot_refine_4.inp 1 4e-14 -31.58768162890875
h2o_ot_precond_1.inp 1 4e-14 -16.05766867320785
h2o_ot_precond_2.inp 1 4e-14 -16.06790080245996
h2o_ot_precond_3.inp 1 4e-14 -16.02559849774122
h2o_ot_precond_4.inp 1 4e-14 -15.85782186381981
h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.13045715683762
h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715683761
o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200232861
o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200232861
h2o_ot_refine_3.inp 1 3e-14 -17.08884672065213
h2o_ot_refine_4.inp 1 2e-14 -17.11857283464189
o2_ot_refine_3.inp 1 5e-13 -31.60858514412410
o2_ot_refine_4.inp 1 4e-14 -31.58768162895743
h2o_ot_precond_1.inp 1 4e-14 -16.05766867329444
h2o_ot_precond_2.inp 1 4e-14 -16.06790080254975
h2o_ot_precond_3.inp 1 4e-14 -16.02559849783371
h2o_ot_precond_4.inp 1 4e-14 -15.85782186391535
#EOF

10
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 -17.15555830622525
h2o_ot_refine_2.inp 1 2e-13 -17.09533893326597
h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285285233
h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784413787
h2o_ot_refine_1.inp 1 1e-13 -17.15555830623747
h2o_ot_refine_2.inp 1 2e-13 -17.09533893327906
h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285286430
h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784415029
o2_ot_refine_1.inp 1 1e-13 -31.50322326962441
o2_ot_refine_2.inp 1 1e-13 -31.29867256671142
o2_ot_refine_diis_1.inp 1 8e-14 -31.68975974949591
o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230138731
o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230138910
ethylene_l1_loc.inp 13 1.0E-14 0.4063601640E+02
o2_ot_refine_roks.inp 1 1e-13 -31.23722653728602
#EOF

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 -12.67942274233262
C2H4.inp 1 3e-14 -13.40449179371918
C2H4-init.inp 1 1.0E-14 -12.67942273926137
C2H4.inp 1 3e-14 -13.40449179131761
# test ddapc constraints
He2_ddapc_constraint.inp 1 2e-12 -5.12409717641076
He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291
@ -26,16 +26,16 @@ H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13
H2O-geo-pdos_comp_list.inp 1 4e-14 -17.11090886166302
H2O-geo-ot-lumo-all.inp 1 9e-14 -17.08951226957496
# sic ddapc decoupled
sic_ddapc_rt.inp 1 2E-11 -13.49756231656666
sic_ddapc_rt.inp 1 2E-11 -13.49756236388298
# introduce coeff
He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703
#test constraint on becke wight population
H2-BECKE-MD.inp 1 1e-03 -1.2233386124261501
H2-diffBECKE-ET_coupling.inp 11 5e-08 -1.24257949981589
# just energy with sic
sic_energy.inp 1 3e-14 -16.68885651350989
sic_energy.inp 1 3e-14 -16.68885651353145
# elf
C2H4-elf.inp 1 1.0E-14 -13.40989428665070
C2H4-elf.inp 1 1.0E-14 -13.40989428421623
# analytic poisson solver
He_a_xyz.inp 1 9e-14 -2.7989297163646398
He_a_xz.inp 1 1e-13 -2.79892418663782

2
tests/QS/regtest-pao-1/TEST_FILES
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@ -1,5 +1,5 @@
# All pao methods should reproduce the reference energy
H2_ref.inp 11 9e-14 -1.160920966911983
H2_ref.inp 11 9e-14 -1.160920966916433
H2_pao_exp.inp 11 1e-07 -1.160920966911983
H2_pao_fock.inp 11 1e-07 -1.160920966911983
H2_pao_rotinv.inp 11 1e-07 -1.160920966911983

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 -17.202700812326320
H2O_ref.inp 11 9e-14 -17.202700812329230
H2O_pao_exp.inp 11 1e-08 -17.202700812326320
H2O_pao_fock.inp 11 1e-08 -17.202700812326320
H2O_pao_rotinv.inp 11 1e-06 -17.202700812326320
@ -22,7 +22,7 @@ H2O_pao_gth_hybrid.inp 11 9e-05 -
#
# rotated system, energy changes slightly due to grid and cell
#
H2O_ref2.inp 11 9e-14 -17.202822380853704
H2O_ref2.inp 11 9e-14 -17.202822380856801
H2O_pao_rotinv_restart.inp 11 1e-06 -17.202822380853704
#
# misc

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 -1.162990066005036
H2_dist_0.9_pao.inp 11 2e-13 -1.153696829898623
H2_dist_1.2_pao.inp 11 2e-13 -1.105593015894113
H2_dist_0.7_pao.inp 11 2e-13 -1.162990066005869
H2_dist_0.9_pao.inp 11 2e-13 -1.153696829899648
H2_dist_1.2_pao.inp 11 2e-13 -1.105593015895884
#
# predict mid-point using machine learning
H2_dist_0.9_GP.inp 11 1e-4 -1.153696829898623

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

@ -1,4 +1,4 @@
test_pexsi_md.inp 11 4e-13 -17.161733583409202
test_pexsi_md.inp 11 4e-13 -17.161733577340730
test_pexsi.inp 11 1e-10 -103.006481139376916
test_entropic_pexsi.inp 11 6e-11 -31.161826985004726
rho_mixing_pexsi.inp 11 1e-10 -43.839713739029456

28
tests/QS/regtest-plus_u/TEST_FILES
View file

@ -1,19 +1,19 @@
H2O-rks-diag.inp 24 1E-11 0.00810388136119
H2O-rks-diag.inp 24 1E-11 0.0081038814259000000
H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994
H2O-uks-diag.inp 24 3e-12 0.00708260998139
H2O-uks-diag.inp 24 3e-12 0.0070826097691200000
H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997
H2O-rks-diag-mulliken.inp 24 2e-11 0.04016461178100
H2O-rks-otcg-mulliken.inp 24 9e-08 0.040161615018089999
H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477283486
H2O-uks-otcg-mulliken.inp 24 2e-08 0.043408072784850003
H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888607881
H2O-rks-otcg-lowdin.inp 24 1E-12 0.03063889566042
H2O-uks-diag-lowdin.inp 24 1E-12 0.03279091877125
H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997
H2O-rks-diag-mulliken.inp 24 2e-11 0.0401646116479500000
H2O-rks-otcg-mulliken.inp 24 9e-08 0.0401616150180899990
H2O-uks-diag-mulliken.inp 24 5e-13 0.0434047728284000000
H2O-uks-otcg-mulliken.inp 24 2e-08 0.0434080727848500030
H2O-rks-diag-lowdin.inp 24 1E-12 0.0306388860861400000
H2O-rks-otcg-lowdin.inp 24 1E-12 0.0306388956677500000
H2O-uks-diag-lowdin.inp 24 1E-12 0.0327909187785700000
H2O-uks-otcg-lowdin.inp 24 1e-08 0.0327909985079399970
# U ramping
H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002
H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003
H2O-rks-u_ramping.inp 24 1e-06 0.0401615789381200020
H2O-uks-u_ramping.inp 24 3e-07 0.0401667259122000030
# U ramping with reset
H2O-rks-u_ramping_reset.inp 24 1e-06 0.040160303621210001
H2O-uks-u_ramping_reset.inp 24 3e-07 0.040165185327229999
H2O-rks-u_ramping_reset.inp 24 1e-06 0.0401603036212100010
H2O-uks-u_ramping_reset.inp 24 3e-07 0.0401651853272299990
#EOF

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 -26.56120428551344
furane-pbe-4A.inp 1 1.0e-10 -80.83277822270713
ethylene-pbe-4A.inp 1 1.0e-10 -26.56120428945601
furane-pbe-4A.inp 1 1.0e-10 -80.83277823390648
#EOF

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 -0.48057077954383398
Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884150053
H2plus2_implicit_md.inp 11 1e-12 -0.480570779548886
Hplus_dbl_cstr_md.inp 11 1e-12 -0.240556884153805
H2O_dbl_cstr_otcg.inp 1 1e-12 -17.219858377889120
#EOF

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 -7.284101371049733
RI_MP2_CH3.inp 11 4e-14 -7.284101370683143
opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995
opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998
opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005
RI_MP2_CH3_auto.inp 11 4e-14 -7.283986190245491
RI_MP2_CH3_auto.inp 11 4e-14 -7.283986189880400
RI_MP2_H2O_svd.inp 11 1e-10 -17.049450983959126
#EOF

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 -7.415612316023349
RI_RPA_CH3.inp 11 1.0E-14 -7.415612316027350
RI_RPA_H2O_SYRK.inp 11 7e-09 -17.145691221376179
RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298
RI_RPA_H2O_minimax.inp 11 1e-08 -17.145691263471381

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

@ -9,8 +9,8 @@ H2-rtp_restart.inp 1 3e-13
H2-rtp_restart-1.inp 1 3e-13 -0.90223968361437
H2-rtp-efield.inp 1 2e-10 -0.8296879654
H2-emd-efield.inp 2 4e-11 -0.894866854822E+00
H2-emd-efield-ramp.inp 2 1e-14 -0.886674608725
H2-emd-efield-custom.inp 2 1e-14 -0.902238072010
H2-emd-efield-ramp.inp 2 1e-14 -0.886674608727E+00
H2-emd-efield-custom.inp 2 1e-14 -0.902238072012E+00
H2-rtp_ETRS_ARNOLDI.inp 1 3e-13 -0.90223968349550
H2-emd_ETRS_ARNOLDI.inp 1 1e-10 -17.085427015
#EOF

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 -16.81088185881393
H2O-delta-04.inp 1 4e-14 -17.17819854564469
H2O-delta-03.inp 1 1e-13 -16.81088185881686
H2O-delta-04.inp 1 4e-14 -17.17819854564585
H2O_rtp_dbcsr_gemm.inp 2 1.0E-14 -0.171661642587E+02
H2O_added_mos_emd.inp 1 3e-14 -17.16616425765393
#EOF

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 -17.22606913258754
H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536454364
H2O_sccs_td_fft.inp 1 1.0E-12 -17.22606913408235
H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536606654
#EOF

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 -17.22654049549435
H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22654049702960
#EOF

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

@ -1,3 +1,3 @@
H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665379895256
H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667238890011
H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665380048718
H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667239110424
#EOF

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

@ -1,4 +1,4 @@
LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02
LiH-stress-lda-rks.inp 31 1.0E-14 1.432163E-02
LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02
LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01
LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01

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 -1.15888443194966
3H2_PBE.inp 1 8e-13 -0.79527067237464
1H2_PBEsol.inp 1 2e-13 -1.1406006154186199
3H2_PBEsol.inp 1 8e-14 -0.77570074529717
1H2_PBE.inp 1 5e-14 -1.15888443195058
3H2_PBE.inp 1 8e-13 -0.79527067237622
1H2_PBEsol.inp 1 2e-13 -1.14060061541955
3H2_PBEsol.inp 1 8e-14 -0.77570074529878
#EOF

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 -185.14802701162759
h2o-md.inp 1 1.0E-12 -185.14802701162756
h2o_str.inp 1 1.0E-12 -5.76547341028092
h2o-atprop.inp 1 1.0E-10 -185.16704903931230
h2o-atprop0.inp 1 1.0E-12 -187.45499307089042
si_geo.inp 1 1.0E-12 -14.55678348978412
si_kp.inp 1 1.0E-12 -14.75431646565681
si_geo.inp 1 1.0E-12 -14.55678348978414
si_kp.inp 1 1.0E-12 -14.75431646565682
h2o_dimer.inp 1 1.0E-12 -11.54506384130837
#EOF

4
tests/xTB/regtest-2/TEST_FILES
View file

@ -5,11 +5,11 @@
# for details see cp2k/tools/do_regtest
# test mulliken constraints
H2O-field-gopt.inp 1 3e-11 -5.76900010512329
H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095198
H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095199
H2O-field.inp 0 4e-13
H2O-field-lsd.inp 1 4e-14 -5.76948986131183
HF-field.inp 1 1e-12 -5.62817044142137
HF-field-gopt.inp 1 1e-09 -5.66007154383300
HF-field-gopt.inp 1 1e-09 -5.66007154383399
HF-field-debug.inp 0 1e-12
HF-dfilter-debug.inp 0 1e-12
HF-dfield-gopt.inp 1 1e-09 -5.66113975858277

12
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 -5.76549019124210
h2o_rtp.inp 1 1.0E-12 -5.76549019124211
h2o_emd.inp 1 1.0E-12 -5.76683221354591
si8_wan.inp 1 1.0E-12 -14.36403406802528
si_kp.inp 1 1.0E-12 -14.75266668155256
si_kp.inp 1 1.0E-12 -14.75266668155253
tmol.inp 1 1.0E-12 -41.90853885813247
ch2o.inp 1 1.0E-12 -7.84456570305608
ch2o_print.inp 1 1.0E-12 -7.84456570305608
@ -15,9 +15,9 @@ ch2o_cube.inp 1 1.0E-12 -7.84456570
ch2o_dens.inp 1 1.0E-12 -7.84456570305607
ch2o_loc.inp 1 1.0E-12 -13.55045387785839
ch2o_mos.inp 1 1.0E-12 -7.84456570305607
si_print.inp 1 1.0E-12 -14.75266668154358
si_band.inp 1 1.0E-12 -14.75266668154358
H2O-geo-pdos.inp 1 1.0E-12 -5.76984102056604
si_print.inp 1 1.0E-12 -14.75266668154365
si_band.inp 1 1.0E-12 -14.75266668154365
H2O-geo-pdos.inp 1 1.0E-12 -5.76984102056605
graphite-stm.inp 1 1.0E-12 -7.91352193418221
si_dos.inp 1 1.0E-12 -14.75266668154358
si_dos.inp 1 1.0E-12 -14.75266668154365
#EOF

22
tests/xTB/regtest-4/TEST_FILES
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@ -3,18 +3,18 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327501134
H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466617479
H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985244652239
H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055047508
H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984900840107
H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055047508
H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880279302
H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984903564356
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177510984
H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327501148
H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466617464
H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985244652225
H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055047494
H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984900840121
H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055047494
H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880279260
H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984903564313
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177511098
H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984177511282
H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498649143
H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498649143
H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498649122
H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498649122
h2o_vib.inp 8 8.0E-06 1465.672
tmol.inp 11 1.0E-12 -41.908538858132431
#EOF