diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index e4ab7adb..fab9c661 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -282,7 +282,7 @@ jobs: fail-fast: false matrix: gcc_v: [10] - mpich_v: ["3.4.3", "4.0.2"] + mpich_v: ["3.4.3", "4.0.3"] env: # To speed-up MPICH build CFLAGS: -O0 diff --git a/src/sh_integ.F90 b/src/sh_integ.F90 index c932ae49..9788fe15 100644 --- a/src/sh_integ.F90 +++ b/src/sh_integ.F90 @@ -454,6 +454,7 @@ end subroutine sh_set_energy_shift subroutine sh_write_wf(outunit) integer, intent(in) :: outunit integer :: ist1 + write (outunit, '(A4, ES24.16E3)') 'E0= ', Eshift do ist1 = 1, nstate write (outunit, *) cel_re(ist1), cel_im(ist1) end do @@ -461,14 +462,20 @@ end subroutine sh_write_wf subroutine sh_read_wf(inunit) integer, intent(in) :: inunit - integer :: ist1 + integer :: ist, iost + character(len=4) :: tmp if (.not. allocated(cel_re)) then allocate (cel_re(nstate), cel_im(nstate)) end if - do ist1 = 1, nstate - read (inunit, *) cel_re(ist1), cel_im(ist1) + read (inunit, '(A4, ES24.16E3)', iostat=iost) tmp, Eshift + if (iost /= 0 .or. tmp /= 'E0= ') then + ! TODO: Write a more helpful error message. + call fatal_error(__FILE__, __LINE__, 'Invalid restart file.') + end if + do ist = 1, nstate + read (inunit, *) cel_re(ist), cel_im(ist) end do end subroutine sh_read_wf diff --git a/src/surfacehop.F90 b/src/surfacehop.F90 index 921c9aeb..754d85a9 100644 --- a/src/surfacehop.F90 +++ b/src/surfacehop.F90 @@ -183,8 +183,8 @@ subroutine sh_init(x, y, z, vx, vy, vz) ! When restarting, initial SH WF was already read from the restart file if (irest == 0) then call sh_set_initialwf(istate) + call sh_set_energy_shift(en_array(1)) end if - call sh_set_energy_shift(en_array(1)) call sh_select_integrator(integ) entot0 = en_array(istate) + ekin_v(vx, vy, vz) diff --git a/tests/SH_BAECK-AN/restart.xyz.ref b/tests/SH_BAECK-AN/restart.xyz.ref index 3383b54d..782468a6 100644 --- a/tests/SH_BAECK-AN/restart.xyz.ref +++ b/tests/SH_BAECK-AN/restart.xyz.ref @@ -7,6 +7,7 @@ 1.1778599292239769E-003 0.0000000000000000E+000 0.0000000000000000E+000 Coefficients for SH 2 +E0= 2.2865474744001987E-003 1.5068826045192000E-002 -1.0561205877374700E-003 0.99459700118789496 -0.10270598969373472 Cumulative averages of various estimators diff --git a/tests/SH_BUTCHER/bkl.dat.ref b/tests/SH_BUTCHER/bkl.dat.ref index 16c34576..d08ac3b1 100644 --- a/tests/SH_BUTCHER/bkl.dat.ref +++ b/tests/SH_BUTCHER/bkl.dat.ref @@ -1040,7 +1040,7 @@ 5.1948 0.3417015430E-07 0.0000000000E+00 0.4856954727E-04 5.1998 0.3409412925E-07 0.0000000000E+00 0.4749776230E-04 5.2048 0.3402003276E-07 0.0000000000E+00 0.4643714990E-04 - 5.2098 0.3394788453E-07 0.0000000000E+00 0.4538772167E-04 + 5.2098 0.3394788452E-07 0.0000000000E+00 0.4538772167E-04 5.2148 0.3387769733E-07 0.0000000000E+00 0.4434948705E-04 5.2198 0.3380947743E-07 0.0000000000E+00 0.4332245330E-04 5.2248 0.3374322487E-07 0.0000000000E+00 0.4230662551E-04 @@ -1063,7 +1063,7 @@ 5.3097 0.3289469901E-07 0.0000000000E+00 0.2674719808E-04 5.3147 0.3285876728E-07 0.0000000000E+00 0.2593167400E-04 5.3197 0.3282405534E-07 0.0000000000E+00 0.2512708260E-04 - 5.3247 0.3279050449E-07 0.0000000000E+00 0.2433339193E-04 + 5.3247 0.3279050448E-07 0.0000000000E+00 0.2433339193E-04 5.3297 0.3275805571E-07 0.0000000000E+00 0.2355056849E-04 5.3347 0.3272664990E-07 0.0000000000E+00 0.2277857726E-04 5.3397 0.3269622796E-07 0.0000000000E+00 0.2201738170E-04 @@ -1080,7 +1080,7 @@ 5.3947 0.3241006258E-07 0.0000000000E+00 0.1434486843E-04 5.3997 0.3238702770E-07 0.0000000000E+00 0.1370985973E-04 5.4047 0.3236426711E-07 0.0000000000E+00 0.1308504700E-04 - 5.4097 0.3234173369E-07 0.0000000000E+00 0.1247037545E-04 + 5.4097 0.3234173368E-07 0.0000000000E+00 0.1247037545E-04 5.4147 0.3231938161E-07 0.0000000000E+00 0.1186578919E-04 5.4197 0.3229716641E-07 0.0000000000E+00 0.1127123125E-04 5.4247 0.3227504498E-07 0.0000000000E+00 0.1068664363E-04 @@ -1093,33 +1093,33 @@ 5.4597 0.3211948851E-07 0.0000000000E+00 0.6868616294E-05 5.4647 0.3209673033E-07 0.0000000000E+00 0.6361584683E-05 5.4697 0.3207373958E-07 0.0000000000E+00 0.5863958078E-05 - 5.4747 0.3205048668E-07 0.0000000000E+00 0.5375669333E-05 + 5.4747 0.3205048668E-07 0.0000000000E+00 0.5375669334E-05 5.4797 0.3202694329E-07 0.0000000000E+00 0.4896650524E-05 5.4847 0.3200308234E-07 0.0000000000E+00 0.4426832974E-05 5.4897 0.3197887795E-07 0.0000000000E+00 0.3966147277E-05 5.4947 0.3195430540E-07 0.0000000000E+00 0.3514523321E-05 - 5.4997 0.3192934116E-07 0.0000000000E+00 0.3071890313E-05 - 5.5047 0.3188691159E-07 0.0000000000E+00 0.2639807860E-05 + 5.4997 0.3192934116E-07 0.0000000000E+00 0.3071890314E-05 + 5.5047 0.3188691159E-07 0.0000000000E+00 0.2639807861E-05 5.5097 0.3182506605E-07 0.0000000000E+00 0.2217644396E-05 5.5147 0.3175942266E-07 0.0000000000E+00 0.1803622749E-05 5.5197 0.3169042223E-07 0.0000000000E+00 0.1397677862E-05 5.5247 0.3161847543E-07 0.0000000000E+00 0.9997442244E-06 - 5.5297 0.3154396354E-07 0.0000000000E+00 0.6097558899E-06 - 5.5347 0.3146723914E-07 0.0000000000E+00 0.2276464945E-06 + 5.5297 0.3154396353E-07 0.0000000000E+00 0.6097558899E-06 + 5.5347 0.3146723914E-07 0.0000000000E+00 0.2276464944E-06 5.5397 0.3138862701E-07 0.0000000000E+00 0.0000000000E+00 5.5447 0.3130842496E-07 0.0000000000E+00 0.0000000000E+00 5.5497 0.3122690474E-07 0.0000000000E+00 0.0000000000E+00 5.5547 0.3114431303E-07 0.0000000000E+00 0.0000000000E+00 5.5597 0.3106087238E-07 0.0000000000E+00 0.0000000000E+00 5.5647 0.3097678222E-07 0.0000000000E+00 0.0000000000E+00 - 5.5697 0.3089221990E-07 0.0000000000E+00 0.0000000000E+00 + 5.5697 0.3089221989E-07 0.0000000000E+00 0.0000000000E+00 5.5747 0.3080734169E-07 0.0000000000E+00 0.0000000000E+00 5.5797 0.3072228385E-07 0.0000000000E+00 0.0000000000E+00 5.5847 0.3063716365E-07 0.0000000000E+00 0.0000000000E+00 5.5897 0.3055208039E-07 0.0000000000E+00 0.0000000000E+00 5.5947 0.3046711646E-07 0.0000000000E+00 0.0000000000E+00 5.5997 0.3038233837E-07 0.0000000000E+00 0.0000000000E+00 - 5.6047 0.3029779771E-07 0.0000000000E+00 0.0000000000E+00 + 5.6047 0.3029779770E-07 0.0000000000E+00 0.0000000000E+00 5.6097 0.3021353216E-07 0.0000000000E+00 0.0000000000E+00 5.6147 0.3012956651E-07 0.0000000000E+00 0.0000000000E+00 5.6197 0.3004591354E-07 0.0000000000E+00 0.0000000000E+00 @@ -1165,7 +1165,7 @@ 5.8197 0.2642334443E-07 0.0000000000E+00 0.0000000000E+00 5.8247 0.2630938438E-07 0.0000000000E+00 0.0000000000E+00 5.8297 0.2619372574E-07 0.0000000000E+00 0.0000000000E+00 - 5.8347 0.2607635899E-07 0.0000000000E+00 0.0000000000E+00 + 5.8347 0.2607635898E-07 0.0000000000E+00 0.0000000000E+00 5.8397 0.2595727745E-07 0.0000000000E+00 0.0000000000E+00 5.8447 0.2583647730E-07 0.0000000000E+00 0.0000000000E+00 5.8497 0.2571395744E-07 0.0000000000E+00 0.0000000000E+00 @@ -1262,7 +1262,7 @@ 6.3047 0.7698617482E-08 0.0000000000E+00 0.0000000000E+00 6.3097 0.7509472365E-08 0.0000000000E+00 0.0000000000E+00 6.3147 0.7322662119E-08 0.0000000000E+00 0.0000000000E+00 - 6.3197 0.7138201041E-08 0.0000000000E+00 0.0000000000E+00 + 6.3197 0.7138201040E-08 0.0000000000E+00 0.0000000000E+00 6.3247 0.6956101544E-08 0.0000000000E+00 0.0000000000E+00 6.3297 0.6776374264E-08 0.0000000000E+00 0.0000000000E+00 6.3347 0.6599028161E-08 0.0000000000E+00 0.0000000000E+00 @@ -1302,7 +1302,7 @@ 6.5047 0.1980495284E-08 0.0000000000E+00 0.0000000000E+00 6.5097 0.1878383100E-08 0.0000000000E+00 0.0000000000E+00 6.5147 0.1778197177E-08 0.0000000000E+00 0.0000000000E+00 - 6.5197 0.1680009305E-08 0.0000000000E+00 0.0000000000E+00 + 6.5197 0.1680009304E-08 0.0000000000E+00 0.0000000000E+00 6.5247 0.1583889938E-08 0.0000000000E+00 0.0000000000E+00 6.5297 0.1489908048E-08 0.0000000000E+00 0.0000000000E+00 6.5347 0.1398130985E-08 0.0000000000E+00 0.0000000000E+00 @@ -1320,15 +1320,15 @@ 6.5947 0.4906835499E-09 0.0000000000E+00 0.0000000000E+00 6.5997 0.4328054802E-09 0.0000000000E+00 0.0000000000E+00 6.6047 0.3778627572E-09 0.0000000000E+00 0.0000000000E+00 - 6.6097 0.3258912426E-09 0.0000000000E+00 0.0000000000E+00 + 6.6097 0.3258912425E-09 0.0000000000E+00 0.0000000000E+00 6.6147 0.2769246699E-09 0.0000000000E+00 0.0000000000E+00 6.6197 0.2309946831E-09 0.0000000000E+00 0.0000000000E+00 6.6247 0.1881308784E-09 0.0000000000E+00 0.0000000000E+00 6.6297 0.1483608516E-09 0.0000000000E+00 0.0000000000E+00 6.6347 0.1117102490E-09 0.0000000000E+00 0.0000000000E+00 - 6.6397 0.7820282171E-10 0.0000000000E+00 0.0000000000E+00 + 6.6397 0.7820282170E-10 0.0000000000E+00 0.0000000000E+00 6.6447 0.4786048283E-10 0.0000000000E+00 0.0000000000E+00 - 6.6497 0.2070336786E-10 0.0000000000E+00 0.0000000000E+00 + 6.6497 0.2070336785E-10 0.0000000000E+00 0.0000000000E+00 6.6547 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.6597 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.6647 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -1345,7 +1345,7 @@ 6.7197 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.7247 0.4585416720E-11 0.0000000000E+00 0.0000000000E+00 6.7297 0.2993467855E-10 0.0000000000E+00 0.0000000000E+00 - 6.7347 0.5860364665E-10 0.0000000000E+00 0.0000000000E+00 + 6.7347 0.5860364666E-10 0.0000000000E+00 0.0000000000E+00 6.7397 0.9059181255E-10 0.0000000000E+00 0.0000000000E+00 6.7447 0.1258981308E-09 0.0000000000E+00 0.0000000000E+00 6.7497 0.1645210746E-09 0.0000000000E+00 0.0000000000E+00 @@ -1380,42 +1380,42 @@ 6.8947 0.2713768816E-08 0.0000000000E+00 0.0000000000E+00 6.8997 0.2850532173E-08 0.0000000000E+00 0.0000000000E+00 6.9047 0.2990539839E-08 0.0000000000E+00 0.0000000000E+00 - 6.9097 0.3133792753E-08 0.0000000000E+00 0.1000561740E-07 - 6.9147 0.3280292164E-08 0.0000000000E+00 0.3198545329E-07 - 6.9197 0.3430039628E-08 0.0000000000E+00 0.5353511714E-07 - 6.9247 0.3583037007E-08 0.0000000000E+00 0.7465727932E-07 - 6.9297 0.3739286465E-08 0.0000000000E+00 0.9535465993E-07 - 6.9347 0.3898790464E-08 0.0000000000E+00 0.1156300275E-06 + 6.9097 0.3133792753E-08 0.0000000000E+00 0.1000561733E-07 + 6.9147 0.3280292164E-08 0.0000000000E+00 0.3198545322E-07 + 6.9197 0.3430039628E-08 0.0000000000E+00 0.5353511707E-07 + 6.9247 0.3583037007E-08 0.0000000000E+00 0.7465727925E-07 + 6.9297 0.3739286465E-08 0.0000000000E+00 0.9535465987E-07 + 6.9347 0.3898790464E-08 0.0000000000E+00 0.1156300274E-06 6.9397 0.4061551763E-08 0.0000000000E+00 0.1354861976E-06 6.9447 0.4227573410E-08 0.0000000000E+00 0.1549260317E-06 6.9497 0.4396858739E-08 0.0000000000E+00 0.1739524358E-06 - 6.9547 0.4569411361E-08 0.0000000000E+00 0.1925683591E-06 - 6.9597 0.4745235162E-08 0.0000000000E+00 0.2107767927E-06 + 6.9547 0.4569411361E-08 0.0000000000E+00 0.1925683590E-06 + 6.9597 0.4745235162E-08 0.0000000000E+00 0.2107767926E-06 6.9647 0.4924334293E-08 0.0000000000E+00 0.2285807685E-06 - 6.9697 0.5106713163E-08 0.0000000000E+00 0.2459833581E-06 - 6.9747 0.5292376434E-08 0.0000000000E+00 0.2629876710E-06 - 6.9797 0.5481329011E-08 0.0000000000E+00 0.2795968538E-06 - 6.9847 0.5673576035E-08 0.0000000000E+00 0.2958140891E-06 + 6.9697 0.5106713163E-08 0.0000000000E+00 0.2459833580E-06 + 6.9747 0.5292376434E-08 0.0000000000E+00 0.2629876709E-06 + 6.9797 0.5481329011E-08 0.0000000000E+00 0.2795968537E-06 + 6.9847 0.5673576035E-08 0.0000000000E+00 0.2958140890E-06 6.9897 0.5869122873E-08 0.0000000000E+00 0.3116425938E-06 6.9947 0.6067975115E-08 0.0000000000E+00 0.3270856185E-06 6.9997 0.6270138558E-08 0.0000000000E+00 0.3421464458E-06 7.0047 0.6471669149E-08 0.0000000000E+00 0.3572228838E-06 - 7.0097 0.6672142316E-08 0.0000000000E+00 0.3723903519E-06 - 7.0147 0.6875194855E-08 0.0000000000E+00 0.3872949015E-06 + 7.0097 0.6672142316E-08 0.0000000000E+00 0.3723903518E-06 + 7.0147 0.6875194855E-08 0.0000000000E+00 0.3872949014E-06 7.0197 0.7080818945E-08 0.0000000000E+00 0.4019386415E-06 7.0247 0.7289007975E-08 0.0000000000E+00 0.4163236903E-06 7.0297 0.7499756520E-08 0.0000000000E+00 0.4304521752E-06 7.0347 0.7713060316E-08 0.0000000000E+00 0.4443262318E-06 7.0397 0.7928916229E-08 0.0000000000E+00 0.4579480034E-06 - 7.0447 0.8147322229E-08 0.0000000000E+00 0.4713196405E-06 - 7.0497 0.8368277356E-08 0.0000000000E+00 0.4844433002E-06 - 7.0547 0.8591781688E-08 0.0000000000E+00 0.4973211457E-06 + 7.0447 0.8147322229E-08 0.0000000000E+00 0.4713196404E-06 + 7.0497 0.8368277356E-08 0.0000000000E+00 0.4844433001E-06 + 7.0547 0.8591781688E-08 0.0000000000E+00 0.4973211456E-06 7.0597 0.8817836302E-08 0.0000000000E+00 0.5099553456E-06 7.0647 0.9046443244E-08 0.0000000000E+00 0.5223480738E-06 7.0697 0.9277605489E-08 0.0000000000E+00 0.5345015082E-06 7.0747 0.9511326902E-08 0.0000000000E+00 0.5464178310E-06 7.0797 0.9747612201E-08 0.0000000000E+00 0.5580992277E-06 - 7.0847 0.9986466919E-08 0.0000000000E+00 0.5695478868E-06 + 7.0847 0.9986466919E-08 0.0000000000E+00 0.5695478867E-06 7.0897 0.1022789736E-07 0.0000000000E+00 0.5807659991E-06 7.0947 0.1047191056E-07 0.0000000000E+00 0.5917557576E-06 7.0997 0.1071851426E-07 0.0000000000E+00 0.6025193568E-06 @@ -1423,7 +1423,7 @@ 7.1097 0.1121952731E-07 0.0000000000E+00 0.6233768594E-06 7.1147 0.1147395524E-07 0.0000000000E+00 0.6334751551E-06 7.1197 0.1173101073E-07 0.0000000000E+00 0.6433560752E-06 - 7.1247 0.1199070439E-07 0.0000000000E+00 0.6530218149E-06 + 7.1247 0.1199070439E-07 0.0000000000E+00 0.6530218150E-06 7.1297 0.1225304729E-07 0.0000000000E+00 0.6624745684E-06 7.1347 0.1251805089E-07 0.0000000000E+00 0.6717165282E-06 7.1397 0.1278572706E-07 0.0000000000E+00 0.6807498851E-06 @@ -1434,16 +1434,16 @@ 7.1647 0.1416463358E-07 0.0000000000E+00 0.7228641169E-06 7.1697 0.1444861098E-07 0.0000000000E+00 0.7306917051E-06 7.1747 0.1473535163E-07 0.0000000000E+00 0.7383259398E-06 - 7.1797 0.1502486919E-07 0.0000000000E+00 0.7457689829E-06 + 7.1797 0.1502486919E-07 0.0000000000E+00 0.7457689830E-06 7.1847 0.1531717739E-07 0.0000000000E+00 0.7530229914E-06 7.1897 0.1561229002E-07 0.0000000000E+00 0.7600901166E-06 7.1947 0.1591022089E-07 0.0000000000E+00 0.7669725042E-06 7.1997 0.1621098381E-07 0.0000000000E+00 0.7736722938E-06 - 7.2047 0.1651459258E-07 0.0000000000E+00 0.7801916186E-06 + 7.2047 0.1651459258E-07 0.0000000000E+00 0.7801916187E-06 7.2097 0.1682106095E-07 0.0000000000E+00 0.7865326055E-06 7.2147 0.1713040258E-07 0.0000000000E+00 0.7926973740E-06 - 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7.9496 0.5345099727E-07 0.0000000000E+00 0.1004433382E-05 + 7.9496 0.5345099727E-07 0.0000000000E+00 0.1004433383E-05 7.9546 0.5357324348E-07 0.0000000000E+00 0.1006644739E-05 7.9596 0.5369615017E-07 0.0000000000E+00 0.1008914735E-05 7.9646 0.5381969108E-07 0.0000000000E+00 0.1011244509E-05 @@ -1599,8 +1599,8 @@ 7.9896 0.5444590387E-07 0.0000000000E+00 0.1023830324E-05 7.9946 0.5457263205E-07 0.0000000000E+00 0.1026542993E-05 7.9996 0.5469977912E-07 0.0000000000E+00 0.1029323560E-05 - 8.0046 0.5473112306E-07 0.0000000000E+00 0.1032308339E-05 - 8.0096 0.5465990892E-07 0.0000000000E+00 0.1035508555E-05 + 8.0046 0.5473112306E-07 0.0000000000E+00 0.1032308340E-05 + 8.0096 0.5465990892E-07 0.0000000000E+00 0.1035508556E-05 8.0146 0.5457611320E-07 0.0000000000E+00 0.1038802745E-05 8.0196 0.5448002028E-07 0.0000000000E+00 0.1042192443E-05 8.0246 0.5437191986E-07 0.0000000000E+00 0.1045679195E-05 @@ -1609,7 +1609,7 @@ 8.0396 0.5397853651E-07 0.0000000000E+00 0.1056737407E-05 8.0446 0.5382538622E-07 0.0000000000E+00 0.1060628064E-05 8.0496 0.5366173357E-07 0.0000000000E+00 0.1064623675E-05 - 8.0546 0.5348788649E-07 0.0000000000E+00 0.1068725854E-05 + 8.0546 0.5348788649E-07 0.0000000000E+00 0.1068725855E-05 8.0596 0.5330415391E-07 0.0000000000E+00 0.1072936227E-05 8.0646 0.5311084518E-07 0.0000000000E+00 0.1077256428E-05 8.0696 0.5290826959E-07 0.0000000000E+00 0.1081688104E-05 @@ -1620,7 +1620,7 @@ 8.0946 0.5176715128E-07 0.0000000000E+00 0.1105577000E-05 8.0996 0.5151540885E-07 0.0000000000E+00 0.1110712707E-05 8.1046 0.5125652562E-07 0.0000000000E+00 0.1115971714E-05 - 8.1096 0.5099079510E-07 0.0000000000E+00 0.1121355749E-05 + 8.1096 0.5099079510E-07 0.0000000000E+00 0.1121355750E-05 8.1146 0.5071850726E-07 0.0000000000E+00 0.1126866555E-05 8.1196 0.5043994824E-07 0.0000000000E+00 0.1132505879E-05 8.1246 0.5015540009E-07 0.0000000000E+00 0.1138275482E-05 @@ -1628,7 +1628,7 @@ 8.1346 0.4956944273E-07 0.0000000000E+00 0.1150212609E-05 8.1396 0.4926857510E-07 0.0000000000E+00 0.1156383697E-05 8.1446 0.4896280109E-07 0.0000000000E+00 0.1162692194E-05 - 8.1496 0.4865237906E-07 0.0000000000E+00 0.1169139903E-05 + 8.1496 0.4865237906E-07 0.0000000000E+00 0.1169139904E-05 8.1546 0.4833756208E-07 0.0000000000E+00 0.1175728640E-05 8.1596 0.4801859784E-07 0.0000000000E+00 0.1182460224E-05 8.1646 0.4769572847E-07 0.0000000000E+00 0.1189336485E-05 @@ -1639,7 +1639,7 @@ 8.1896 0.4603088051E-07 0.0000000000E+00 0.1225952541E-05 8.1946 0.4568934412E-07 0.0000000000E+00 0.1233735722E-05 8.1996 0.4534543559E-07 0.0000000000E+00 0.1241676599E-05 - 8.2046 0.4499935012E-07 0.0000000000E+00 0.1249777058E-05 + 8.2046 0.4499935012E-07 0.0000000000E+00 0.1249777059E-05 8.2096 0.4465127690E-07 0.0000000000E+00 0.1258038995E-05 8.2146 0.4430139911E-07 0.0000000000E+00 0.1266464308E-05 8.2196 0.4394989394E-07 0.0000000000E+00 0.1275054901E-05 @@ -1670,14 +1670,14 @@ 8.3446 0.3503494995E-07 0.0000000000E+00 0.1549195015E-05 8.3496 0.3468504446E-07 0.0000000000E+00 0.1562764207E-05 8.3546 0.3433626865E-07 0.0000000000E+00 0.1576551329E-05 - 8.3596 0.3398866316E-07 0.0000000000E+00 0.1590558341E-05 + 8.3596 0.3398866315E-07 0.0000000000E+00 0.1590558341E-05 8.3646 0.3364226537E-07 0.0000000000E+00 0.1604787198E-05 8.3696 0.3329710958E-07 0.0000000000E+00 0.1619239855E-05 8.3746 0.3295322707E-07 0.0000000000E+00 0.1633918265E-05 8.3796 0.3261064626E-07 0.0000000000E+00 0.1648824375E-05 8.3846 0.3226939284E-07 0.0000000000E+00 0.1663960131E-05 8.3896 0.3192948985E-07 0.0000000000E+00 0.1679327476E-05 - 8.3946 0.3159095785E-07 0.0000000000E+00 0.1694928349E-05 + 8.3946 0.3159095785E-07 0.0000000000E+00 0.1694928350E-05 8.3996 0.3125381502E-07 0.0000000000E+00 0.1710764685E-05 8.4046 0.3091807724E-07 0.0000000000E+00 0.1726838414E-05 8.4096 0.3058375829E-07 0.0000000000E+00 0.1743151463E-05 @@ -1799,7 +1799,7 @@ 8.9896 0.1105498911E-07 0.0000000000E+00 0.2800628338E-05 8.9946 0.1094377145E-07 0.0000000000E+00 0.2805993180E-05 8.9996 0.1083258776E-07 0.0000000000E+00 0.2811370300E-05 - 9.0046 0.1070289694E-07 0.0000000000E+00 0.2812971341E-05 + 9.0046 0.1070289694E-07 0.0000000000E+00 0.2812971342E-05 9.0096 0.1055382414E-07 0.0000000000E+00 0.2810684367E-05 9.0146 0.1040294084E-07 0.0000000000E+00 0.2808196569E-05 9.0196 0.1025036398E-07 0.0000000000E+00 0.2805511214E-05 @@ -1811,7 +1811,7 @@ 9.0496 0.9305810889E-08 0.0000000000E+00 0.2785433279E-05 9.0546 0.9144597745E-08 0.0000000000E+00 0.2781456445E-05 9.0596 0.8982599217E-08 0.0000000000E+00 0.2777308149E-05 - 9.0646 0.8819923789E-08 0.0000000000E+00 0.2772991635E-05 + 9.0646 0.8819923789E-08 0.0000000000E+00 0.2772991636E-05 9.0696 0.8656678529E-08 0.0000000000E+00 0.2768510145E-05 9.0746 0.8492969010E-08 0.0000000000E+00 0.2763866909E-05 9.0796 0.8328899242E-08 0.0000000000E+00 0.2759065153E-05 @@ -1822,11 +1822,11 @@ 9.1046 0.7506670198E-08 0.0000000000E+00 0.2732790821E-05 9.1096 0.7342528366E-08 0.0000000000E+00 0.2727105150E-05 9.1146 0.7178705934E-08 0.0000000000E+00 0.2721283261E-05 - 9.1196 0.7015292547E-08 0.0000000000E+00 0.2715328291E-05 + 9.1196 0.7015292547E-08 0.0000000000E+00 0.2715328292E-05 9.1246 0.6852375886E-08 0.0000000000E+00 0.2709243367E-05 9.1296 0.6690041649E-08 0.0000000000E+00 0.2703031600E-05 9.1346 0.6528373531E-08 0.0000000000E+00 0.2696696085E-05 - 9.1396 0.6367453204E-08 0.0000000000E+00 0.2690239903E-05 + 9.1396 0.6367453203E-08 0.0000000000E+00 0.2690239904E-05 9.1446 0.6207360310E-08 0.0000000000E+00 0.2683666121E-05 9.1496 0.6048172451E-08 0.0000000000E+00 0.2676977785E-05 9.1546 0.5889965182E-08 0.0000000000E+00 0.2670177928E-05 @@ -1844,7 +1844,7 @@ 9.2146 0.4092681718E-08 0.0000000000E+00 0.2580959136E-05 9.2196 0.3953172944E-08 0.0000000000E+00 0.2572976765E-05 9.2246 0.3815490796E-08 0.0000000000E+00 0.2564923265E-05 - 9.2296 0.3679681190E-08 0.0000000000E+00 0.2556801359E-05 + 9.2296 0.3679681190E-08 0.0000000000E+00 0.2556801360E-05 9.2346 0.3545788231E-08 0.0000000000E+00 0.2548613746E-05 9.2396 0.3413854240E-08 0.0000000000E+00 0.2540363100E-05 9.2446 0.3283919784E-08 0.0000000000E+00 0.2532052071E-05 @@ -1871,12 +1871,12 @@ 9.3496 0.1072197184E-08 0.0000000000E+00 0.2347992442E-05 9.3546 0.9933996789E-09 0.0000000000E+00 0.2338970957E-05 9.3596 0.9171306472E-09 0.0000000000E+00 0.2329942769E-05 - 9.3646 0.8433991808E-09 0.0000000000E+00 0.2320909879E-05 + 9.3646 0.8433991807E-09 0.0000000000E+00 0.2320909880E-05 9.3696 0.7722135187E-09 0.0000000000E+00 0.2311874260E-05 - 9.3746 0.7035810828E-09 0.0000000000E+00 0.2302837854E-05 + 9.3746 0.7035810827E-09 0.0000000000E+00 0.2302837854E-05 9.3796 0.6375085117E-09 0.0000000000E+00 0.2293802576E-05 - 9.3846 0.5740016958E-09 0.0000000000E+00 0.2284770310E-05 - 9.3896 0.5130658110E-09 0.0000000000E+00 0.2275742915E-05 + 9.3846 0.5740016958E-09 0.0000000000E+00 0.2284770311E-05 + 9.3896 0.5130658109E-09 0.0000000000E+00 0.2275742915E-05 9.3946 0.4547053515E-09 0.0000000000E+00 0.2266722218E-05 9.3996 0.3989241636E-09 0.0000000000E+00 0.2257710018E-05 9.4046 0.3457254773E-09 0.0000000000E+00 0.2248708085E-05 @@ -1885,9 +1885,9 @@ 9.4196 0.2016481509E-09 0.0000000000E+00 0.2221781156E-05 9.4246 0.1588005504E-09 0.0000000000E+00 0.2212837414E-05 9.4295 0.1185434528E-09 0.0000000000E+00 0.2203912357E-05 - 9.4345 0.8087703873E-10 0.0000000000E+00 0.2195007581E-05 - 9.4395 0.4580108278E-10 0.0000000000E+00 0.2186124656E-05 - 9.4445 0.1331498108E-10 0.0000000000E+00 0.2177265119E-05 + 9.4345 0.8087703871E-10 0.0000000000E+00 0.2195007581E-05 + 9.4395 0.4580108276E-10 0.0000000000E+00 0.2186124656E-05 + 9.4445 0.1331498106E-10 0.0000000000E+00 0.2177265119E-05 9.4495 0.0000000000E+00 0.0000000000E+00 0.2168430484E-05 9.4545 0.0000000000E+00 0.0000000000E+00 0.2159622232E-05 9.4595 0.0000000000E+00 0.0000000000E+00 0.2150841817E-05 @@ -1916,7 +1916,7 @@ 9.5745 0.3144911740E-09 0.0000000000E+00 0.1915584377E-05 9.5795 0.3831242179E-09 0.0000000000E+00 0.1904370480E-05 9.5845 0.4567562296E-09 0.0000000000E+00 0.1893159879E-05 - 9.5895 0.5354667851E-09 0.0000000000E+00 0.1881954147E-05 + 9.5895 0.5354667852E-09 0.0000000000E+00 0.1881954147E-05 9.5945 0.6193330514E-09 0.0000000000E+00 0.1870754828E-05 9.5995 0.7084298041E-09 0.0000000000E+00 0.1859563443E-05 9.6045 0.8028294481E-09 0.0000000000E+00 0.1848381486E-05 diff --git a/tests/SH_BUTCHER/hopgeom.3.2.6.xyz.ref b/tests/SH_BUTCHER/hopgeom.3.2.6.xyz.ref index 5ba8ce80..793974d2 100644 --- a/tests/SH_BUTCHER/hopgeom.3.2.6.xyz.ref +++ b/tests/SH_BUTCHER/hopgeom.3.2.6.xyz.ref @@ -1,8 +1,8 @@ 6 - C -3.6574528884969195E-003 2.4481075768171160E-002 -1.2398438630111645E-002 - N 1.6316824587872324E-002 -2.4633906933593016E-002 1.3252612775723083 - H 0.80790415456768250 -3.8001865676746620E-002 -0.41109531238267050 - H 0.79534332776060712 6.4856965131140865E-002 1.8506984897643315 - H -0.96480793921340524 0.12917535122661419 1.9223258122190650 - H -0.82470169291263140 -0.10576191436306318 -0.47268441499861041 +C -3.6574528884969195E-003 2.4481075768171160E-002 -1.2398438630111645E-002 +N 1.6316824587872324E-002 -2.4633906933593016E-002 1.3252612775723083E+000 +H 8.0790415456768250E-001 -3.8001865676746620E-002 -4.1109531238267050E-001 +H 7.9534332776060712E-001 6.4856965131140865E-002 1.8506984897643315E+000 +H -9.6480793921340524E-001 1.2917535122661419E-001 1.9223258122190650E+000 +H -8.2470169291263140E-001 -1.0576191436306318E-001 -4.7268441499861041E-001 diff --git a/tests/SH_BUTCHER/input.in.norestart b/tests/SH_BUTCHER/input.in.norestart new file mode 100644 index 00000000..4803b062 --- /dev/null +++ b/tests/SH_BUTCHER/input.in.norestart @@ -0,0 +1,39 @@ +&general +irandom= 729375542, ! random seed +idebug=2 +pot='molpro' ! where do we obtain forces? options are:g09,orca,tera,turbo,molpro,orca,nab,harm,morse,guillot,2dho +mdtype='sh', +nwalk=1, ! number of random walkers +imini=0, ! equilibration period (should be at least 2000), or number of steps for minimization +istage=0, ! staging transformation (1), without staging (0) +nstep=20, ! number of steps +dt=20.6697, ! timestep [au] +irest=0, ! should we restart from restart.xyz? (ignoring mini.dat) + +nwrite=1, ! how often some output should be printed (estimators etc.) +nwritex=1, ! how often should we print coordinates? +nrest=1, ! how often we print restart files? +nwritev=0, ! how often we print velocities? +xyz_units='bohr' +/ + + +&nhcopt +temp=0.0, ! temperature [K] for Maxwell-Boltzmann sampling and thermostat +inose=0, ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2 +/ + +&sh +istate_init=3, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling +integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +popthr=0.01 +energydifthr=0.80 +energydriftthr=0.80 +correct_decoherence=.false. +/ diff --git a/tests/SH_BUTCHER/restart.xyz.10.ref b/tests/SH_BUTCHER/restart.xyz.10.ref deleted file mode 100644 index b3e63410..00000000 --- a/tests/SH_BUTCHER/restart.xyz.10.ref +++ /dev/null @@ -1,1306 +0,0 @@ - 10 206.69700000000003 - Cartesian Coordinates [au] - -1.5538893822739850E-002 9.7184373708405380E-002 -0.12159722079340117 - 2.4796293340390275E-002 -7.9005260720268256E-002 2.6362138558841473 - 1.6638981044491874 -0.42367094016922857 -1.0618211013720313 - 1.5107998432146059 0.44697891622905789 3.5218305032125024 - -1.7064231041135092 0.13932719067145949 3.4576270303960741 - -1.6374405717127563 -0.22299604201643500 -1.1175717699338299 - Cartesian Velocities [au] - -8.3085082023833602E-005 6.5478577694129316E-004 -1.2855609687223689E-003 - -2.6925939532430865E-004 -4.0964367690225377E-004 1.7853813334992778E-003 - 3.6636035260573805E-003 -4.7024879701825142E-003 -4.4616992048798574E-003 - 1.7040048912207078E-003 4.5289047583924507E-003 1.2361682439533484E-003 - 2.3620725984786015E-003 -1.6746243580004554E-003 -2.4893509902834368E-003 - -3.0450720609159995E-003 -2.5635443802213905E-004 -3.7473658962279078E-003 - Coefficients for SH - 2 - -6.2447199616471455E-004 -4.9204909930459161E-004 - -0.84130153665596874 0.51685967982117675 - 3.5723395262237216E-002 -0.15424299892118848 - Cumulative averages of various estimators - 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4.4906269096859724E-005 -2.1749183925397109E-003 + 5.0931706964853110E-004 -1.5871008523389034E-004 1.8096055765487722E-003 + -3.1722238173296615E-003 -1.0621187480287135E-003 3.8261633283506583E-004 + -4.0154483560733848E-003 2.2374819416120743E-003 -3.8835214541366165E-004 + -3.1265010691656015E-003 -2.3352562717146260E-003 1.0463702728294711E-003 + 1.1501371971734701E-003 2.8355254653394850E-003 -2.4220468371806105E-004 Coefficients for SH 2 - 5.2066793972224961E-004 5.0339296513589402E-004 - 0.97662913346925118 0.21472109487582147 - -5.4670271884946203E-003 7.7378413271974797E-003 +E0= 9.4387928666356999E+001 + 4.1782487155002900E-004 5.9154201669722609E-004 + 0.91956479909261846 0.39282336131564510 + -6.8122695205230146E-003 6.5844938049155763E-003 Cumulative averages of various estimators - 0.28339956702679303 - 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 + 2.8339956702679303E-001 + 0.0000000000000000E+000 0.0000000000000000E+000 + 0.0000000000000000E+000 PRNG 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tests/SH_BUTCHER/stateall_grad.dat.ref rename to tests/SH_BUTCHER/stateall_grad.dat.ref.restart index 139f831c..f693ea9a 100644 --- a/tests/SH_BUTCHER/stateall_grad.dat.ref +++ b/tests/SH_BUTCHER/stateall_grad.dat.ref.restart @@ -1,75 +1,75 @@ Timestep: 0 - 3 -0 0 0 +3 +0 0 1 Timestep: 0 - 3 +3 0 0 1 Timestep: 1 - 3 +3 0 0 1 Timestep: 2 - 3 +3 0 0 1 Timestep: 3 - 3 +3 0 0 1 Timestep: 4 - 3 +3 0 0 1 Timestep: 5 - 3 +3 0 0 1 Timestep: 6 - 3 +3 0 0 1 Timestep: 6 - 3 +3 0 1 0 Timestep: 7 - 3 +3 0 1 0 Timestep: 8 - 3 +3 0 1 0 Timestep: 9 - 3 +3 0 1 0 Timestep: 10 - 3 +3 0 1 0 Timestep: 10 - 3 -0 0 0 +3 +0 1 0 Timestep: 10 - 3 +3 0 1 0 Timestep: 11 - 3 +3 0 1 0 Timestep: 12 - 3 +3 0 1 0 Timestep: 13 - 3 +3 0 1 0 Timestep: 14 - 3 +3 0 1 0 Timestep: 15 - 3 +3 0 1 0 Timestep: 16 - 3 +3 0 1 0 Timestep: 17 - 3 +3 0 1 0 Timestep: 18 - 3 +3 0 1 0 Timestep: 19 - 3 +3 0 1 0 Timestep: 20 - 3 +3 0 1 0 diff --git a/tests/SH_BUTCHER/wfcoef.dat.ref b/tests/SH_BUTCHER/wfcoef.dat.ref index 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-0.6873191010E-02 0.5991210300E-03 0.3928230419E+00 0.6643378317E-02 diff --git a/tests/SH_BUTCHER_PHASE/hopgeom.3.2.6.xyz.ref b/tests/SH_BUTCHER_PHASE/hopgeom.3.2.6.xyz.ref index 5ba8ce80..793974d2 100644 --- a/tests/SH_BUTCHER_PHASE/hopgeom.3.2.6.xyz.ref +++ b/tests/SH_BUTCHER_PHASE/hopgeom.3.2.6.xyz.ref @@ -1,8 +1,8 @@ 6 - C -3.6574528884969195E-003 2.4481075768171160E-002 -1.2398438630111645E-002 - N 1.6316824587872324E-002 -2.4633906933593016E-002 1.3252612775723083 - H 0.80790415456768250 -3.8001865676746620E-002 -0.41109531238267050 - H 0.79534332776060712 6.4856965131140865E-002 1.8506984897643315 - H -0.96480793921340524 0.12917535122661419 1.9223258122190650 - H -0.82470169291263140 -0.10576191436306318 -0.47268441499861041 +C -3.6574528884969195E-003 2.4481075768171160E-002 -1.2398438630111645E-002 +N 1.6316824587872324E-002 -2.4633906933593016E-002 1.3252612775723083E+000 +H 8.0790415456768250E-001 -3.8001865676746620E-002 -4.1109531238267050E-001 +H 7.9534332776060712E-001 6.4856965131140865E-002 1.8506984897643315E+000 +H -9.6480793921340524E-001 1.2917535122661419E-001 1.9223258122190650E+000 +H -8.2470169291263140E-001 -1.0576191436306318E-001 -4.7268441499861041E-001 diff --git a/tests/SH_BUTCHER_PHASE/input.in.norestart b/tests/SH_BUTCHER_PHASE/input.in.norestart new file mode 100644 index 00000000..f57b29a4 --- /dev/null +++ b/tests/SH_BUTCHER_PHASE/input.in.norestart @@ -0,0 +1,38 @@ +&general +irest=0, +nstep=7, +irandom=729375542, +idebug=2 +pot='molpro' +mdtype='sh', +dt=20.6697, + +nwrite=1, +nwritex=1, +nrest=1, +nwritev=1, +nwritev=1, +xyz_units='bohr' +/ + +&nhcopt +temp=0.0, +inose=0, +/ + +&sh +istate_init=3, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling +integ='butcher', ! integrator for ESCHE:euler,butcher or rk4 +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +popthr=0.01 +energydifthr=0.80 +energydriftthr=0.80 +! Integrate phase along the trajectory +phase=1 +correct_decoherence=.false. +/ diff --git a/tests/SH_BUTCHER_PHASE/restart.xyz.5.ref b/tests/SH_BUTCHER_PHASE/restart.xyz.5.ref deleted file mode 100644 index c420bc0c..00000000 --- a/tests/SH_BUTCHER_PHASE/restart.xyz.5.ref +++ /dev/null @@ -1,1306 +0,0 @@ - 5 103.34850000000000 - Cartesian Coordinates [au] - -6.7071106004495500E-003 3.5802465165338679E-002 2.2838720690088535E-004 - 2.6635411297774428E-002 -3.8772649308402518E-002 2.4784678343314863 - 1.5894041305976627 -1.1567726167447438E-002 -0.75803033901975037 - 1.5439205222287107 6.3707257743340157E-002 3.5169411336671965 - -1.8179355452635924 0.24994143337636610 3.6578353064020317 - -1.6105190757775585 -0.19060334499527734 -0.87924853716185725 - Cartesian Velocities [au] - 1.8879733380516340E-005 4.8999818841173029E-004 -1.1245415070263269E-003 - 2.3644839023844008E-004 -3.7520852384007107E-004 1.1667782733013330E-003 - -3.8805626871178571E-003 -2.7057653589553496E-003 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-1,1306 +1,1307 @@ - 7 144.68790000000001 +7 1.4468790000000001E+002 Cartesian Coordinates [au] - -8.3924573820018944E-003 5.7985910494016205E-002 -4.6869924572630256E-002 - 3.3314790463215997E-002 -5.4470142167325042E-002 2.5331788844644509 - 1.5083370330270893 -0.15184287015683093 -0.82003682038062176 - 1.4750550107665215 0.19619882561084942 3.4864711478740240 - -1.8167311490405309 0.22374792849898101 3.6004690320178239 - -1.5364390720572167 -0.20265393624754383 -0.92729313419957504 + -8.3924573820018944E-003 5.7985910494016205E-002 -4.6869924572630256E-002 + 3.3314790463215997E-002 -5.4470142167325042E-002 2.5331788844644509E+000 + 1.5083370330270893E+000 -1.5184287015683093E-001 -8.2003682038062176E-001 + 1.4750550107665215E+000 1.9619882561084942E-001 3.4864711478740240E+000 + -1.8167311490405309E+000 2.2374792849898101E-001 3.6004690320178239E+000 + -1.5364390720572167E+000 -2.0265393624754383E-001 -9.2729313419957504E-001 Cartesian Velocities [au] - -9.4015540184715400E-005 5.8496739973043347E-004 -1.1509641145007166E-003 - 5.1249510005883727E-005 -3.8460997318556122E-004 1.4742501650793186E-003 - 1.5693525612762164E-004 -3.9807323205053678E-003 -2.6529538080219545E-003 - -8.6651189815467133E-004 3.6410352728611477E-003 -2.5422025661255986E-004 - 7.3680645473346161E-004 -1.0638263016261196E-003 -1.7929689607201415E-003 - 3.3388459453674422E-004 -2.1696976894484667E-004 -2.0424902783796970E-003 + -9.4015540184715400E-005 5.8496739973043347E-004 -1.1509641145007166E-003 + 5.1249510005883727E-005 -3.8460997318556122E-004 1.4742501650793186E-003 + 1.5693525612762164E-004 -3.9807323205053678E-003 -2.6529538080219545E-003 + -8.6651189815467133E-004 3.6410352728611477E-003 -2.5422025661255986E-004 + 7.3680645473346161E-004 -1.0638263016261196E-003 -1.7929689607201415E-003 + 3.3388459453674422E-004 -2.1696976894484667E-004 -2.0424902783796970E-003 Coefficients for SH 2 +E0= 9.4387928666356999E+001 -7.6725898303101135E-004 1.4125151149784707E-004 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a/tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref b/tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref.restart similarity index 81% rename from tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref rename to tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref.restart index 0dfaa417..80245067 100644 --- a/tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref +++ b/tests/SH_BUTCHER_PHASE/stateall_grad.dat.ref.restart @@ -1,36 +1,36 @@ Timestep: 0 - 3 -0 0 0 +3 +0 0 1 Timestep: 0 - 3 +3 0 0 1 Timestep: 1 - 3 +3 0 0 1 Timestep: 2 - 3 +3 0 0 1 Timestep: 3 - 3 +3 0 0 1 Timestep: 4 - 3 +3 0 0 1 Timestep: 5 - 3 +3 0 0 1 Timestep: 5 - 3 -0 0 0 +3 +0 0 1 Timestep: 5 - 3 +3 0 0 1 Timestep: 6 - 3 +3 0 0 1 Timestep: 6 - 3 +3 0 1 0 Timestep: 7 - 3 +3 0 1 0 diff --git a/tests/SH_ENERGY_DIFF/input.in.norestart b/tests/SH_ENERGY_DIFF/input.in.norestart new file mode 100644 index 00000000..dc4d9363 --- /dev/null +++ b/tests/SH_ENERGY_DIFF/input.in.norestart @@ -0,0 +1,34 @@ +&general +irandom=729375542, +pot='molpro-sh' +mdtype='sh', +nstep=3, +dt=20.6697, +irest=0, + +nwrite=1, +nwritex=1, +nrest=1, +xyz_units='bohr' +idebug=0 +/ + +&nhcopt +temp=0.0, +inose=0, +/ + +&sh +istate_init=3, +nstate=3, +substep=100, +deltae=100., +integ='butcher', +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, +decoh_alpha=0.1 +popthr=0.01 +energydifthr=0.50 +energydriftthr=0.50 +correct_decoherence=.false. +/ diff --git a/tests/SH_ENERGY_DIFF/input.in2 b/tests/SH_ENERGY_DIFF/input.in2 index 5d3f9d4b..b70c7c10 100644 --- a/tests/SH_ENERGY_DIFF/input.in2 +++ b/tests/SH_ENERGY_DIFF/input.in2 @@ -2,7 +2,7 @@ irandom=729375542, pot='molpro-sh' mdtype='sh', -nstep=2, +nstep=3, dt=20.6697, irest=1, diff --git a/tests/SH_ENERGY_DRIFT/input.in.norestart b/tests/SH_ENERGY_DRIFT/input.in.norestart new file mode 100644 index 00000000..dc4d9363 --- /dev/null +++ b/tests/SH_ENERGY_DRIFT/input.in.norestart @@ -0,0 +1,34 @@ +&general +irandom=729375542, +pot='molpro-sh' +mdtype='sh', +nstep=3, +dt=20.6697, +irest=0, + +nwrite=1, +nwritex=1, +nrest=1, +xyz_units='bohr' +idebug=0 +/ + +&nhcopt +temp=0.0, +inose=0, +/ + +&sh +istate_init=3, +nstate=3, +substep=100, +deltae=100., +integ='butcher', +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, +decoh_alpha=0.1 +popthr=0.01 +energydifthr=0.50 +energydriftthr=0.50 +correct_decoherence=.false. +/ diff --git a/tests/SH_ENERGY_DRIFT/input.in2 b/tests/SH_ENERGY_DRIFT/input.in2 index 5d3f9d4b..b70c7c10 100644 --- a/tests/SH_ENERGY_DRIFT/input.in2 +++ b/tests/SH_ENERGY_DRIFT/input.in2 @@ -2,7 +2,7 @@ irandom=729375542, pot='molpro-sh' mdtype='sh', -nstep=2, +nstep=3, dt=20.6697, irest=1, diff --git a/tests/SH_EULER/restart.xyz.ref b/tests/SH_EULER/restart.xyz.ref index 7abcbecc..ce29e3c7 100644 --- a/tests/SH_EULER/restart.xyz.ref +++ b/tests/SH_EULER/restart.xyz.ref @@ -1,1306 +1,1307 @@ - 1 20.669699999999999 +1 2.0669699999999999E+001 Cartesian Coordinates [au] - -1.1277224997144474E-002 -1.9759901602254600E-003 6.3587104568053804E-002 - -1.6982737606006885E-003 -7.5238280640041594E-003 2.4273953682124967 - 2.0296348835098796 0.17471891925902275 -0.81906344820078048 - 1.7186629495610122 -0.12468390066650065 3.5831014747332528 - -1.6533326780358497 0.21044539083721847 3.6508323414332016 - -1.9381451465640303 -0.13332942953103419 -0.92490062966622388 + -1.1277224997144474E-002 -1.9759901602254600E-003 6.3587104568053804E-002 + -1.6982737606006885E-003 -7.5238280640041594E-003 2.4273953682124967E+000 + 2.0296348835098796E+000 1.7471891925902275E-001 -8.1906344820078048E-001 + 1.7186629495610122E+000 -1.2468390066650065E-001 3.5831014747332528E+000 + -1.6533326780358497E+000 2.1044539083721847E-001 3.6508323414332016E+000 + -1.9381451465640303E+000 -1.3332942953103419E-001 -9.2490062966622388E-001 Cartesian Velocities [au] - 3.4224302843488164E-005 4.4579409166585542E-004 -2.0773191859741331E-004 - 4.1654212657849741E-004 -3.8514174344588984E-004 -3.6267057514827133E-005 - -4.9746853571213260E-003 -2.0597735221531749E-003 1.1290060439035233E-003 - -1.6312093430617886E-003 2.1165200958802124E-003 -1.3528913877281374E-004 - -3.3217001971362517E-003 8.2213389277547145E-004 1.2322929176400842E-003 - 3.6859449812157146E-003 -8.3588008936594216E-004 7.8055717065980679E-004 + 3.4224302843488164E-005 4.4579409166585542E-004 -2.0773191859741331E-004 + 4.1654212657849741E-004 -3.8514174344588984E-004 -3.6267057514827133E-005 + -4.9746853571213260E-003 -2.0597735221531749E-003 1.1290060439035233E-003 + -1.6312093430617886E-003 2.1165200958802124E-003 -1.3528913877281374E-004 + -3.3217001971362517E-003 8.2213389277547145E-004 1.2322929176400842E-003 + 3.6859449812157146E-003 -8.3588008936594216E-004 7.8055717065980679E-004 Coefficients for SH 3 +E0= 9.4387928666267001E+001 -7.1928539356691870E-004 8.5444830173151646E-004 7.0606637069571690E-003 -1.4704692644929783E-002 -0.27541895529625532 -0.96169135480984347 Cumulative averages of various estimators - 7.4450908749761086E-003 - 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 + 7.4450908749761086E-003 + 0.0000000000000000E+000 0.0000000000000000E+000 + 0.0000000000000000E+000 PRNG STATE (OPTIONAL) - 271777204 213 - 0 0.0000000000000000 - 0.59273017905017156 - 0.52052758480870054 - 0.24866900277555359 - 0.29596417813722553 - 0.24815626485473885 - 0.37247772265934032 - 8.5239874977748542E-002 - 0.66460125437184914 - 0.69139820860555901 - 0.50727028158207332 - 0.99601652240267669 - 0.12644904638605325 - 8.7088376532001632E-002 - 0.45794647046069059 - 0.98640903103843058 - 4.7123289040165162E-003 - 0.75605072890280312 - 0.34412520323132156 - 8.6899482399793726E-003 - 0.26010685309293535 - 0.19040947745271453 - 0.97070525154309806 - 5.4255573366901899E-002 - 0.30326943612988444 - 0.68466386712745830 - 0.21384365759955770 - 0.27301615671511215 - 0.79889981985433423 - 0.15903179167708714 - 0.23092309427237012 - 0.76058734024734420 - 0.30156442273211326 - 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/dev/null +++ b/tests/SH_FRUSTRATED/input.in.norestart @@ -0,0 +1,42 @@ +&general +irest=0, +nstep=8, +irandom=729375542, +idebug=2 +pot='molpro' +mdtype='sh', +dt=20.6697, + +nwrite=1, +nwritex=1, +nrest=1, +nwritev=1, +nwritef=1, +xyz_units='bohr' +/ + +&nhcopt +temp=0.0D0, +inose=0, +/ + +&sh +velocity_rescaling='nac_then_velocity' ! momentum adjustment along either 'nac_then_velocity' or 'velocity' +revmom=1, ! Reverse momentum after frustrated hop +istate_init=2, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling +integ='butcher', ! integrator for ESCHE: euler, rk4, butcher +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +popthr=0.01 +! NOTE: This test does not conserver energy, +! Since we're using forces for 3rd state but running on 2nd. +! Also I manually modified some gradients and energies +! to induce frustrated hop. +energydifthr=1000. +energydriftthr=1000. +correct_decoherence=.true. +/ diff --git a/tests/SH_FRUSTRATED/restart.xyz.7.ref b/tests/SH_FRUSTRATED/restart.xyz.7.ref deleted file mode 100644 index a2b7cd6a..00000000 --- a/tests/SH_FRUSTRATED/restart.xyz.7.ref +++ /dev/null @@ -1,1306 +0,0 @@ - 7 144.68790000000001 - Cartesian Coordinates [au] - -1.2501075838618213E-002 -7.5898450984069202E-003 3.5711107318170801E-002 - -2.6955135952645409E-002 2.6433736684894175E-003 2.4526812192706218 - 2.1284311526808151 0.15113228926704922 -0.97962977201610701 - 1.6549841926354516 -0.12037099502157039 3.4642130312421555 - -1.2815961884653444 0.10390820732240556 3.3676718887601851 - -1.9785075386127065 -8.1970895910242508E-002 -1.0274778110703529 - Cartesian Velocities [au] - 1.6253828402116783E-004 -1.2771681700871442E-004 2.3493534531773128E-004 - 3.3780107922963537E-004 -3.4140853200995304E-006 -3.1899251501241947E-004 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--- a/tests/SH_FRUSTRATED/restart.xyz.ref +++ b/tests/SH_FRUSTRATED/restart.xyz.ref @@ -1,1306 +1,1307 @@ - 8 165.35760000000002 +8 1.6535760000000002E+002 Cartesian Coordinates [au] - -9.6038582014844644E-003 -9.8619945827830135E-003 4.0217338554275416E-002 - -2.1394037622332947E-002 2.5418372665478935E-003 2.4477620329688081 - 2.0532268907799374 0.18014859378274239 -0.91095095627366185 - 1.6567214604855751 -0.14235266820911013 3.4723191806228710 - -1.3604641292753368 0.13253047132560114 3.4301039978475623 - -1.9379710019183432 -8.9142664417116782E-002 -0.97624716614614016 + -9.6038582014844644E-003 -9.8619945827830135E-003 4.0217338554275416E-002 + -2.1394037622332947E-002 2.5418372665478935E-003 2.4477620329688081E+000 + 2.0532268907799374E+000 1.8014859378274239E-001 -9.1095095627366185E-001 + 1.6567214604855751E+000 -1.4235266820911013E-001 3.4723191806228710E+000 + -1.3604641292753368E+000 1.3253047132560114E-001 3.4301039978475623E+000 + -1.9379710019183432E+000 -8.9142664417116782E-002 -9.7624716614614016E-001 Cartesian Velocities [au] - 1.3535233235375101E-004 -9.2619787303716323E-005 2.0264056401560684E-004 - 2.0383467402115948E-004 -9.3860550785018125E-006 -1.7920551926899403E-004 - -2.8641783362268148E-003 1.2444896432991489E-003 2.9124422627111865E-003 - 5.9530534914228189E-004 -9.0793738480589195E-004 6.8613285142938218E-004 - -3.4661272288977188E-003 1.2755762261981419E-003 2.8536110427909603E-003 - 1.2897332091443489E-003 -3.7807418032547574E-004 2.1279658556661290E-003 + 1.3535233235375101E-004 -9.2619787303716323E-005 2.0264056401560684E-004 + 2.0383467402115948E-004 -9.3860550785018125E-006 -1.7920551926899403E-004 + -2.8641783362268148E-003 1.2444896432991489E-003 2.9124422627111865E-003 + 5.9530534914228189E-004 -9.0793738480589195E-004 6.8613285142938218E-004 + -3.4661272288977188E-003 1.2755762261981419E-003 2.8536110427909603E-003 + 1.2897332091443489E-003 -3.7807418032547574E-004 2.1279658556661290E-003 Coefficients for SH 2 - 8.5397662385998277E-004 1.0583262570024346E-003 - -0.84927389438458134 0.50508767914138342 - 2.1266846947398589E-002 0.15220400971444573 +E0= 9.4387928666356999E+001 + 1.3091128434521125E-003 3.6817672903089756E-004 + -0.39981575672434683 0.90361887546284148 + 0.10548719922659124 0.11176220308028290 Cumulative averages of various estimators - 2.5810975334243723E-002 - 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 + 2.5810975334243723E-002 + 0.0000000000000000E+000 0.0000000000000000E+000 + 0.0000000000000000E+000 PRNG STATE (OPTIONAL) - 271777204 818 - 0 0.0000000000000000 - 5.0163594851746041E-002 - 0.89443469448250923 - 0.86575211793579854 - 0.26188331316306801 - 0.78558899921278424 - 0.74244227532925322 - 0.46630080215759406 - 0.79843414301421589 - 5.9702541981710766E-002 - 0.36355278301824612 - 0.11469956721459695 - 0.44999953555799266 - 0.28803165288218580 - 0.50821931312718505 - 0.70657030939381471 - 0.85171153284139223 - 0.71919755429630072 - 0.42129642563751091 - 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a/tests/SH_FRUSTRATED/wfcoef.dat.ref b/tests/SH_FRUSTRATED/wfcoef.dat.ref index e8024339..53e3526c 100644 --- a/tests/SH_FRUSTRATED/wfcoef.dat.ref +++ b/tests/SH_FRUSTRATED/wfcoef.dat.ref @@ -699,103 +699,103 @@ 3.4898 0.7505961695E-03 -0.9279882989E+00 -0.1710462329E+00 0.1073551012E-02 0.3274558525E+00 -0.4849486562E-01 3.4948 0.8344986762E-03 -0.9018547398E+00 -0.1745777430E+00 0.1015015286E-02 0.3938574795E+00 -0.3248228986E-01 3.4998 0.9154807425E-03 -0.8709867216E+00 -0.1766072455E+00 0.9494110656E-03 0.4581774911E+00 -0.1623449157E-01 - 3.5048 0.9865328968E-03 -0.8387570629E+00 -0.1771172127E+00 0.8835780654E-03 0.5148914803E+00 -0.9959624444E-03 - 3.5098 0.1052576095E-02 -0.8028755394E+00 -0.1763068120E+00 0.8132138828E-03 0.5693009922E+00 0.1418757227E-01 - 3.5148 0.1113669341E-02 -0.7635063186E+00 -0.1742085400E+00 0.7389497910E-03 0.6211720365E+00 0.2920446537E-01 - 3.5198 0.1169591645E-02 -0.7208309532E+00 -0.1708463194E+00 0.6611181172E-03 0.6702842954E+00 0.4394690336E-01 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0.7659650662E+00 0.1417032777E+00 + 3.9848 0.1217471819E-02 -0.5713024926E+00 0.7534951470E-01 0.6332180572E-03 0.8059438943E+00 0.1356037188E+00 + 3.9898 0.1258170328E-02 -0.5162995884E+00 0.8616666268E-01 0.5483239730E-03 0.8423011638E+00 0.1285955172E+00 + 3.9948 0.1293084278E-02 -0.4590416090E+00 0.9633364392E-01 0.4610619234E-03 0.8748840767E+00 0.1207331680E+00 + 3.9998 0.1322082796E-02 -0.3997884954E+00 0.1057840309E+00 0.3718244167E-03 0.9035572625E+00 0.1120766920E+00 diff --git a/tests/SH_NACM_FAIL/restart.xyz.ref b/tests/SH_NACM_FAIL/restart.xyz.ref index e9a6d474..d86c9402 100644 --- a/tests/SH_NACM_FAIL/restart.xyz.ref +++ b/tests/SH_NACM_FAIL/restart.xyz.ref @@ -15,6 +15,7 @@ 3.6859449667607622E-003 -8.3588010254413421E-004 7.8055714246983733E-004 Coefficients for SH 3 +E0= 9.4387928666356999E+001 -4.8723812179895447E-004 4.0794530936991293E-004 4.4162192480037858E-003 -1.1688214443370802E-002 -0.27527995277056733 -0.96128264648476047 diff --git a/tests/SH_NaI/restart.xyz.ref b/tests/SH_NaI/restart.xyz.ref index 8e54bfb3..3bec210b 100644 --- a/tests/SH_NaI/restart.xyz.ref +++ b/tests/SH_NaI/restart.xyz.ref @@ -7,6 +7,7 @@ -1.8045503807923117E-004 0.0000000000000000E+000 0.0000000000000000E+000 Coefficients for SH 2 +E0= 8.7242647231612082E-004 1.3444807758879360E-003 -4.0189348934604874E-005 0.99821900872854497 -5.9639763323311390E-002 Cumulative averages of various estimators diff --git a/tests/SH_RK4/bkl.dat.ref b/tests/SH_RK4/bkl.dat.ref index c2bc35ae..3591a5d3 100644 --- a/tests/SH_RK4/bkl.dat.ref +++ b/tests/SH_RK4/bkl.dat.ref @@ -999,297 +999,297 @@ 4.9898 0.0000000000E+00 0.5513811406E-03 0.0000000000E+00 4.9948 0.0000000000E+00 0.5629587354E-03 0.0000000000E+00 4.9998 0.0000000000E+00 0.5748742842E-03 0.0000000000E+00 - 5.0048 0.0000000000E+00 0.5847388997E-03 0.0000000000E+00 - 5.0098 0.0000000000E+00 0.5923339687E-03 0.0000000000E+00 - 5.0148 0.0000000000E+00 0.5998943155E-03 0.0000000000E+00 - 5.0198 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0.0000000000E+00 0.5873494931E-02 0.0000000000E+00 + 9.9445 0.0000000000E+00 0.5957011374E-02 0.0000000000E+00 + 9.9495 0.0000000000E+00 0.6041623615E-02 0.0000000000E+00 + 9.9545 0.0000000000E+00 0.6127347019E-02 0.0000000000E+00 + 9.9595 0.0000000000E+00 0.6214197208E-02 0.0000000000E+00 + 9.9645 0.0000000000E+00 0.6302190066E-02 0.0000000000E+00 + 9.9695 0.0000000000E+00 0.6391341739E-02 0.0000000000E+00 + 9.9745 0.0000000000E+00 0.6481668648E-02 0.0000000000E+00 + 9.9795 0.0000000000E+00 0.6573187485E-02 0.0000000000E+00 + 9.9845 0.0000000000E+00 0.6665915222E-02 0.0000000000E+00 + 9.9895 0.0000000000E+00 0.6759869114E-02 0.0000000000E+00 + 9.9945 0.0000000000E+00 0.6855066705E-02 0.0000000000E+00 + 9.9995 0.0000000000E+00 0.6951525829E-02 0.0000000000E+00 diff --git a/tests/SH_RK4/input.in.norestart b/tests/SH_RK4/input.in.norestart new file mode 100644 index 00000000..ec69fd34 --- /dev/null +++ b/tests/SH_RK4/input.in.norestart @@ -0,0 +1,38 @@ +&general +iknow=1 +idebug=2 +irandom=729375542, ! random seed +pot='molpro' ! where do we obtain forces? options are:g09,orca,tera,turbo,molpro,orca,nab,harm,morse,guillot,2dho +ipimd=2, ! classical simulation 0, quantum simulation 1, surface-hopping 2, steepest descent 3 +nwalk=1, ! number of random walkers +imini=0, ! equilibration period (should be at least 2000), or number of steps for minimization +istage=0, ! staging transformation (1), without staging (0) +nstep=20, ! number of steps +dt=20.6697, ! timestep [au] +irest=0, ! should we restart from restart.xyz? (ignoring mini.dat) + +nwrite=1, ! how often some output should be printed (estimators etc.) +nwritex=1, ! how often should we print coordinates? +nrest=1, ! how often we print restart files? +nwritev=0, ! how often we print velocities? + +xyz_units='bohr' +/ + +&nhcopt +temp=0.0, ! temperature [K] for Maxwell-Boltzmann sampling and thermostat +inose=0, ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2 +nchain=4, ! number of nose-hoover chains +/ + +&sh +istate_init=3, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling +integ='rk4', ! Runge-Kutta 4th-order integrator for ESCHE +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=1, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +correct_decoherence=.false. +/ diff --git a/tests/SH_RK4/restart.xyz.10.ref b/tests/SH_RK4/restart.xyz.10.ref.restart similarity index 99% rename from tests/SH_RK4/restart.xyz.10.ref rename to tests/SH_RK4/restart.xyz.10.ref.restart index 86b66397..d5739db9 100644 --- a/tests/SH_RK4/restart.xyz.10.ref +++ b/tests/SH_RK4/restart.xyz.10.ref.restart @@ -15,6 +15,7 @@ -2.4301754888530498E-003 -1.8431709276279776E-003 -4.9933701767786373E-003 Coefficients for SH 3 +E0= 9.4387928666267001E+001 0.0000000000000000 0.0000000000000000 5.0230943385294026E-002 0.46221982506237536 0.88493193631931155 2.6926819761631377E-002 diff --git a/tests/SH_RK4/restart.xyz.ref b/tests/SH_RK4/restart.xyz.ref index 2f8991c7..696dff5b 100644 --- a/tests/SH_RK4/restart.xyz.ref +++ b/tests/SH_RK4/restart.xyz.ref @@ -15,9 +15,10 @@ 1.4954557492413024E-003 8.0758814326288922E-004 1.2030597969433106E-003 Coefficients for SH 3 +E0= 9.4387928666267001E+001 0.0000000000000000 0.0000000000000000 - 0.30077117771840750 0.48421704100089913 - -0.64988071886556509 -0.50271811884616446 + -0.39104175472873198 0.41474790348147361 + 0.31951937806567171 -0.75695296390737310 Cumulative averages of various estimators 2.1344060893216363E-001 0.0000000000000000E+000 0.0000000000000000E+000 diff --git a/tests/SH_RK4/restart_sh.bin.10.ref b/tests/SH_RK4/restart_sh.bin.10.ref.restart similarity index 100% rename from tests/SH_RK4/restart_sh.bin.10.ref rename to tests/SH_RK4/restart_sh.bin.10.ref.restart diff --git a/tests/SH_RK4/stateall_grad.dat.ref b/tests/SH_RK4/stateall_grad.dat.ref.restart similarity index 97% rename from tests/SH_RK4/stateall_grad.dat.ref rename to tests/SH_RK4/stateall_grad.dat.ref.restart index cfab25dc..c7790c57 100644 --- a/tests/SH_RK4/stateall_grad.dat.ref +++ b/tests/SH_RK4/stateall_grad.dat.ref.restart @@ -1,6 +1,6 @@ Timestep: 0 3 -0 0 0 +0 0 1 Timestep: 0 3 0 0 1 @@ -36,7 +36,7 @@ Timestep: 10 0 0 1 Timestep: 10 3 -0 0 0 +0 0 1 Timestep: 10 3 0 0 1 diff --git a/tests/SH_RK4/wfcoef.dat.ref b/tests/SH_RK4/wfcoef.dat.ref index c43ed35d..de38c942 100644 --- a/tests/SH_RK4/wfcoef.dat.ref +++ b/tests/SH_RK4/wfcoef.dat.ref @@ -999,1003 +999,1003 @@ 4.9898 0.0000000000E+00 -0.9636045660E-02 0.8738322474E+00 0.0000000000E+00 0.4665684714E+00 0.1365214659E+00 4.9948 0.0000000000E+00 0.2041082762E-01 0.8808605588E+00 0.0000000000E+00 0.4657948073E+00 0.8187289291E-01 4.9998 0.0000000000E+00 0.5032692643E-01 0.8844650220E+00 0.0000000000E+00 0.4631030509E+00 0.2691261243E-01 - 5.0048 0.0000000000E+00 0.8058468075E-01 0.8845991224E+00 0.0000000000E+00 0.4584004804E+00 -0.2931553175E-01 - 5.0098 0.0000000000E+00 0.1104374660E+00 0.8811569707E+00 0.0000000000E+00 0.4517368251E+00 -0.8543827539E-01 - 5.0148 0.0000000000E+00 0.1397583023E+00 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0.0000000000E+00 -0.3914018451E+00 0.3193776606E+00 0.0000000000E+00 0.4151298236E+00 -0.7566172301E+00 diff --git a/tests/SH_RK4_PHASE/input.in.norestart b/tests/SH_RK4_PHASE/input.in.norestart new file mode 100644 index 00000000..0647142b --- /dev/null +++ b/tests/SH_RK4_PHASE/input.in.norestart @@ -0,0 +1,37 @@ +&general +iknow=1 +idebug=2 +irandom= 729375542, ! random seed +pot='molpro' ! where do we obtain forces? options are:g09,orca,tera,turbo,molpro,orca,nab,harm,morse,guillot,2dho +ipimd=2, ! classical simulation 0, quantum simulation 1, surface-hopping 2, steepest descent 3 +nwalk=1, ! number of random walkers +imini=0, ! equilibration period (should be at least 2000), or number of steps for minimization +istage=0, ! staging transformation (1), without staging (0) +nstep=20, ! number of steps +dt=20.6697, ! timestep [au] +irest=0, ! should we restart from restart.xyz? (ignoring mini.dat) + +nwrite=1, ! how often some output should be printed (estimators etc.) +nwritex=1, ! how often should we print coordinates? +nrest=1, ! how often we print restart files? +nwritev=0, ! how often we print velocities? +xyz_units='bohr' +/ + +&nhcopt +temp=0.0, ! temperature [K] for Maxwell-Boltzmann sampling and thermostat +inose=0, ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2 +/ + +&sh +phase=1 +istate_init=3, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=1.5, ! maximum energy difference [eV], for which we calculate NA coupling +integ='rk4', ! integrator for ESCHE:euler,butcher or rk4 +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=1, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +correct_decoherence=.false. +/ diff --git a/tests/SH_RK4_PHASE/restart.xyz.10.ref b/tests/SH_RK4_PHASE/restart.xyz.10.ref.restart similarity index 99% rename from tests/SH_RK4_PHASE/restart.xyz.10.ref rename to tests/SH_RK4_PHASE/restart.xyz.10.ref.restart index 5344dbe3..9333adea 100644 --- a/tests/SH_RK4_PHASE/restart.xyz.10.ref +++ b/tests/SH_RK4_PHASE/restart.xyz.10.ref.restart @@ -15,6 +15,7 @@ -2.4301754888530498E-003 -1.8431709276279776E-003 -4.9933701767786373E-003 Coefficients for SH 3 +E0= 9.4387928666267001E+001 0.0000000000000000 0.0000000000000000 0.32415290340087788 -0.33330875589256159 0.74818742919478298 -0.47333459534606881 diff --git a/tests/SH_RK4_PHASE/restart.xyz.ref b/tests/SH_RK4_PHASE/restart.xyz.ref index 561601ec..a9cb6590 100644 --- a/tests/SH_RK4_PHASE/restart.xyz.ref +++ b/tests/SH_RK4_PHASE/restart.xyz.ref @@ -15,9 +15,10 @@ 1.4954557492413024E-003 8.0758814326288922E-004 1.2030597969433106E-003 Coefficients for SH 3 +E0= 9.4387928666267001E+001 0.0000000000000000 0.0000000000000000 - -0.43846421511325712 0.36425149342135826 - 0.42939683730804434 -0.70049142580513335 + -0.43846421511325645 0.36425149342135871 + 0.42939683730804368 -0.70049142580513402 Cumulative averages of various estimators 2.1344060893216363E-001 0.0000000000000000E+000 0.0000000000000000E+000 diff --git a/tests/SH_RK4_PHASE/restart_sh.bin.10.ref b/tests/SH_RK4_PHASE/restart_sh.bin.10.ref.restart similarity index 100% rename from tests/SH_RK4_PHASE/restart_sh.bin.10.ref rename to tests/SH_RK4_PHASE/restart_sh.bin.10.ref.restart diff --git a/tests/SH_S0S1/restart.xyz.ref b/tests/SH_S0S1/restart.xyz.ref index e9a6d474..d86c9402 100644 --- a/tests/SH_S0S1/restart.xyz.ref +++ b/tests/SH_S0S1/restart.xyz.ref @@ -15,6 +15,7 @@ 3.6859449667607622E-003 -8.3588010254413421E-004 7.8055714246983733E-004 Coefficients for SH 3 +E0= 9.4387928666356999E+001 -4.8723812179895447E-004 4.0794530936991293E-004 4.4162192480037858E-003 -1.1688214443370802E-002 -0.27527995277056733 -0.96128264648476047 diff --git a/tests/SH_SIMPLE_RESCALE/bkl.dat.ref b/tests/SH_SIMPLE_RESCALE/bkl.dat.ref index 1ed1472f..eb139ded 100644 --- a/tests/SH_SIMPLE_RESCALE/bkl.dat.ref +++ b/tests/SH_SIMPLE_RESCALE/bkl.dat.ref @@ -702,24 +702,24 @@ 3.5048 0.8931438730E-07 0.0000000000E+00 0.0000000000E+00 3.5098 0.8792479155E-07 0.0000000000E+00 0.0000000000E+00 3.5148 0.8606927370E-07 0.0000000000E+00 0.0000000000E+00 - 3.5198 0.8376782430E-07 0.0000000000E+00 0.0000000000E+00 - 3.5248 0.8104195272E-07 0.0000000000E+00 0.0000000000E+00 - 3.5298 0.7791454050E-07 0.0000000000E+00 0.0000000000E+00 + 3.5198 0.8376782429E-07 0.0000000000E+00 0.0000000000E+00 + 3.5248 0.8104195271E-07 0.0000000000E+00 0.0000000000E+00 + 3.5298 0.7791454049E-07 0.0000000000E+00 0.0000000000E+00 3.5348 0.7440969247E-07 0.0000000000E+00 0.0000000000E+00 3.5398 0.7055258656E-07 0.0000000000E+00 0.0000000000E+00 - 3.5448 0.6636932298E-07 0.0000000000E+00 0.0000000000E+00 + 3.5448 0.6636932297E-07 0.0000000000E+00 0.0000000000E+00 3.5498 0.6188677358E-07 0.0000000000E+00 0.0000000000E+00 3.5548 0.5713243216E-07 0.0000000000E+00 0.0000000000E+00 3.5598 0.5213426629E-07 0.0000000000E+00 0.0000000000E+00 3.5648 0.4692057147E-07 0.0000000000E+00 0.0000000000E+00 3.5698 0.4151982815E-07 0.0000000000E+00 0.0000000000E+00 3.5748 0.3596056229E-07 0.0000000000E+00 0.0000000000E+00 - 3.5798 0.3027120997E-07 0.0000000000E+00 0.0000000000E+00 - 3.5848 0.2447998661E-07 0.0000000000E+00 0.0000000000E+00 - 3.5898 0.1861476126E-07 0.0000000000E+00 0.0000000000E+00 - 3.5948 0.1270293645E-07 0.0000000000E+00 0.0000000000E+00 - 3.5998 0.6771333944E-08 0.0000000000E+00 0.0000000000E+00 - 3.6048 0.8460868375E-09 0.0000000000E+00 0.0000000000E+00 + 3.5798 0.3027120998E-07 0.0000000000E+00 0.0000000000E+00 + 3.5848 0.2447998662E-07 0.0000000000E+00 0.0000000000E+00 + 3.5898 0.1861476127E-07 0.0000000000E+00 0.0000000000E+00 + 3.5948 0.1270293646E-07 0.0000000000E+00 0.0000000000E+00 + 3.5998 0.6771333961E-08 0.0000000000E+00 0.0000000000E+00 + 3.6048 0.8460868585E-09 0.0000000000E+00 0.0000000000E+00 3.6098 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6148 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6198 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/SH_SIMPLE_RESCALE/hopgeom.3.2.7.xyz.ref b/tests/SH_SIMPLE_RESCALE/hopgeom.3.2.7.xyz.ref index 207942ea..c569c243 100644 --- a/tests/SH_SIMPLE_RESCALE/hopgeom.3.2.7.xyz.ref +++ b/tests/SH_SIMPLE_RESCALE/hopgeom.3.2.7.xyz.ref @@ -1,8 +1,8 @@ 6 - C -4.9531460993545284E-003 3.0633415245262707E-002 -2.3171070796412768E-002 - N 1.7980361712957322E-002 -2.8910007731010275E-002 1.3389506942455363 - H 0.80126441593732001 -7.5578698648519599E-002 -0.43561204774946072 - H 0.78086468685640564 9.9853624377051989E-002 1.8486132866653540 - H -0.96388637726335979 0.12386964251726683 1.9071536552476906 - H -0.81268130554364681 -0.11173171926395348 -0.49247394879405904 +C -4.9531460993545284E-003 3.0633415245262707E-002 -2.3171070796412768E-002 +N 1.7980361712957322E-002 -2.8910007731010275E-002 1.3389506942455363E+000 +H 8.0126441593732001E-001 -7.5578698648519599E-002 -4.3561204774946072E-001 +H 7.8086468685640564E-001 9.9853624377051989E-002 1.8486132866653540E+000 +H -9.6388637726335979E-001 1.2386964251726683E-001 1.9071536552476906E+000 +H -8.1268130554364681E-001 -1.1173171926395348E-001 -4.9247394879405904E-001 diff --git a/tests/SH_SIMPLE_RESCALE/input.in.norestart b/tests/SH_SIMPLE_RESCALE/input.in.norestart new file mode 100644 index 00000000..77037f35 --- /dev/null +++ b/tests/SH_SIMPLE_RESCALE/input.in.norestart @@ -0,0 +1,37 @@ +&general +irest=0, +nstep=8, +irandom=729375542, +idebug=2 +pot='molpro' +mdtype='sh', +dt=20.6697, + +nwrite=1, +nwritex=1, +nrest=1, +nwritev=1, +nwritef=1, +xyz_units='bohr' +/ + +&nhcopt +temp=0.0, +inose=0, +/ + +&sh +velocity_rescaling='velocity' +istate_init=3, ! initial electronic state +nstate=3, ! number of electronic states +substep=100, ! number of substeps for solving ESCH +deltae=100., ! maximum energy difference [eV], for which we calculate NA coupling +integ='butcher', ! integrator for ESCHE: euler, rk4, butcher +couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none' +nohop=0, ! 1 - hopping not allowed (default=0) +decoh_alpha=0.1 ! parameter for decoherence correction +popthr=0.01 +energydifthr=0.80 +energydriftthr=0.80 +correct_decoherence=.true. +/ diff --git a/tests/SH_SIMPLE_RESCALE/restart.xyz.7.ref b/tests/SH_SIMPLE_RESCALE/restart.xyz.7.ref deleted file mode 100644 index d39e09b9..00000000 --- a/tests/SH_SIMPLE_RESCALE/restart.xyz.7.ref +++ /dev/null @@ -1,1306 +0,0 @@ - 7 144.68790000000001 - Cartesian Coordinates [au] - -9.3600896238882174E-003 5.7888765328123093E-002 -4.3786978010631604E-002 - 3.3977959407484590E-002 -5.4631997110850580E-002 2.5302501175442358 - 1.5141703061379748 -0.14282304192464076 -0.82318747042647700 - 1.4756204049902415 0.18869600344739956 3.4933728373877657 - -1.8214812762348545 0.23407970053451557 3.6039981017258249 - -1.5357451007831766 -0.21114234976392249 -0.93064089079529300 - Cartesian Velocities [au] - -1.6148492041818640E-004 6.6537478227107684E-004 -1.1487458307515212E-003 - 9.5556080860388973E-005 -4.4999937848591738E-004 1.5280011734663990E-003 - 5.0355853410486014E-004 -4.0641998421286438E-003 -3.2168448950902848E-003 - -9.6223662417474498E-004 3.7588369523069180E-003 9.1370546975282980E-005 - 5.8135582524524007E-004 -6.4669290269083672E-004 -1.8601638382665770E-003 - 4.2135376008085434E-004 -7.1969439990450523E-004 -2.5277799326037954E-003 - Coefficients for SH - 2 - 5.5261554172733756E-005 -1.0626830121974803E-003 - 0.46120685161071079 -0.45895962960805109 - -0.46397849613129760 0.60113810464262640 - Cumulative averages of various estimators - 6.2149291556493368E-002 - 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 -PRNG STATE (OPTIONAL) - 271777204 700 - 0 0.0000000000000000 - 5.0163594851746041E-002 - 0.89443469448250923 - 0.86575211793579854 - 0.26188331316306801 - 0.78558899921278424 - 0.74244227532925322 - 0.46630080215759406 - 0.79843414301421589 - 5.9702541981710766E-002 - 0.36355278301824612 - 0.11469956721459695 - 0.44999953555799266 - 0.28803165288218580 - 0.50821931312718505 - 0.70657030939381471 - 0.85171153284139223 - 0.71919755429630072 - 0.42129642563751091 - 0.62275307223916343 - 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165.35760000000002 +8 1.6535760000000002E+002 Cartesian Coordinates [au] - -1.3160334415554588E-002 7.2009581273380502E-002 -6.7881021579525622E-002 - 3.4531926295004241E-002 -6.3964317546941610E-002 2.5635077366851724 - 1.5462030753500708 -0.22907962475708363 -0.90133518321069617 - 1.4657467819671228 0.26801221867625635 3.5008489350467036 - -1.8007268842507644 0.21908189017404553 3.5606892339394673 - -1.5421558194291238 -0.22771003432180087 -0.99105796240034372 + -1.3160334415554588E-002 7.2009581273380502E-002 -6.7881021579525622E-002 + 3.4531926295004241E-002 -6.3964317546941610E-002 2.5635077366851724E+000 + 1.5462030753500708E+000 -2.2907962475708363E-001 -9.0133518321069617E-001 + 1.4657467819671228E+000 2.6801221867625635E-001 3.5008489350467036E+000 + -1.8007268842507644E+000 2.1908189017404553E-001 3.5606892339394673E+000 + -1.5421558194291238E+000 -2.2771003432180087E-001 -9.9105796240034372E-001 Cartesian Velocities [au] - -1.8867087208560319E-004 7.0047181197607495E-004 -1.1810406120536456E-003 - -3.8410324348086902E-005 -4.5597134824431961E-004 1.6677881692098242E-003 - 2.3239487828399228E-003 -4.3324121669901178E-003 -4.1910245765106845E-003 - 3.3570497004023486E-005 3.9928540353113091E-003 6.5565095175122593E-004 - 1.3536008171833708E-003 -8.3476279002684631E-004 -2.2621369784059948E-003 - -9.8157480888738224E-004 -8.3264855977965878E-004 -3.2735502054892563E-003 + -1.8867087208560319E-004 7.0047181197607495E-004 -1.1810406120536456E-003 + -3.8410324348086902E-005 -4.5597134824431961E-004 1.6677881692098242E-003 + 2.3239487828399228E-003 -4.3324121669901178E-003 -4.1910245765106845E-003 + 3.3570497004023486E-005 3.9928540353113091E-003 6.5565095175122593E-004 + 1.3536008171833708E-003 -8.3476279002684631E-004 -2.2621369784059948E-003 + -9.8157480888738224E-004 -8.3264855977965878E-004 -3.2735502054892563E-003 Coefficients for SH 2 - 1.9229260130269486E-004 3.1275028697945191E-004 - 0.52963529774013884 -0.64455378912269778 - 4.8371684858180858E-002 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5.0540526892287829E-001 + 9.3732936426927083E-001 + 9.6136142330106722E-001 + 3.1068752504518926E-001 + 5.3866452671299569E-001 diff --git a/tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref b/tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref.restart similarity index 81% rename from tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref rename to tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref.restart index b9ba8e4d..1820ff66 100644 --- a/tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref +++ b/tests/SH_SIMPLE_RESCALE/stateall_grad.dat.ref.restart @@ -1,39 +1,39 @@ Timestep: 0 - 3 -0 0 0 +3 +0 0 1 Timestep: 0 - 3 +3 0 0 1 Timestep: 1 - 3 +3 0 0 1 Timestep: 2 - 3 +3 0 0 1 Timestep: 3 - 3 +3 0 0 1 Timestep: 4 - 3 +3 0 0 1 Timestep: 5 - 3 +3 0 0 1 Timestep: 6 - 3 +3 0 0 1 Timestep: 7 - 3 +3 0 0 1 Timestep: 7 - 3 +3 0 1 0 Timestep: 7 - 3 -0 0 0 +3 +0 1 0 Timestep: 7 - 3 +3 0 1 0 Timestep: 8 - 3 +3 0 1 0 diff --git a/tests/SH_SIMPLE_RESCALE/wfcoef.dat.ref b/tests/SH_SIMPLE_RESCALE/wfcoef.dat.ref index 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d703a226..01dedfe1 100644 --- a/tests/TERAPI-SH-S0/restart.xyz.ref +++ b/tests/TERAPI-SH-S0/restart.xyz.ref @@ -1,1300 +1,1301 @@ - 2 80.000000000000000 +2 8.0000000000000000E+001 Cartesian Coordinates [au] - 0.0000000000000000 0.22018398083957030 0.0000000000000000 - 1.4141305108083861 -0.86970051560481620 0.0000000000000000 - -1.4141305108083861 -0.86970051560481620 0.0000000000000000 + 0.0000000000000000E+000 2.2018398083957030E-001 0.0000000000000000E+000 + 1.4141305108083861E+000 -8.6970051560481620E-001 0.0000000000000000E+000 + -1.4141305108083861E+000 -8.6970051560481620E-001 0.0000000000000000E+000 Cartesian Velocities [au] - 0.0000000000000000 -5.7205244921850960E-005 0.0000000000000000 - -2.9269043532034880E-004 4.5398150471462968E-004 0.0000000000000000 - 2.9269043532034880E-004 4.5398150471462968E-004 0.0000000000000000 + 0.0000000000000000E+000 -5.7205244921850960E-005 0.0000000000000000E+000 + -2.9269043532034880E-004 4.5398150471462968E-004 0.0000000000000000E+000 + 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0.9997427860E+00 0.0000000000E+00 0.0000000000E+00 0.2267733990E-01 0.0000000000E+00 0.0000000000E+00 + 1.9061 0.9997369327E+00 0.0000000000E+00 0.0000000000E+00 0.2293393511E-01 0.0000000000E+00 0.0000000000E+00 + 1.9158 0.9997309773E+00 0.0000000000E+00 0.0000000000E+00 0.2319208871E-01 0.0000000000E+00 0.0000000000E+00 + 1.9254 0.9997249187E+00 0.0000000000E+00 0.0000000000E+00 0.2345180065E-01 0.0000000000E+00 0.0000000000E+00 + 1.9351 0.9997187556E+00 0.0000000000E+00 0.0000000000E+00 0.2371307088E-01 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/test.sh b/tests/test.sh index 77a6530b..eea1e6e9 100755 --- a/tests/test.sh +++ b/tests/test.sh @@ -44,7 +44,11 @@ function diff_files { local ref_file local test_file # Compare test results with all existing reference files - local reference_files=$(ls *.ref) + if [[ ${1-} = "norestart" ]]; then + local reference_files=$(ls *.ref) + else + local reference_files=$(ls *.ref *.ref.restart 2>/dev/null) + fi if [[ -z $reference_files ]];then echo "ERROR: No reference files were found" return 1 @@ -52,7 +56,8 @@ function diff_files { for ref_file in $reference_files do - test_file=$(basename $ref_file .ref) + test_file=$(basename $ref_file .restart) + test_file=$(basename $test_file .ref) if [[ ! -f $test_file ]];then # The output file does not exist. # Something went seriously wrong, ABIN probably crashed prematurely. @@ -66,7 +71,7 @@ function diff_files { if [[ $error_code -ne 0 ]];then # The reference file is different, but maybe it's just numerical noise? error_code=0 - diff -y -W 500 $test_file $ref_file | grep -e '|' -e '<' -e '>' > $test_file.diff + diff -y -W 500 $test_file $ref_file | grep -e '|' -e '<' -e '>' > $test_file.diff ../numdiff.py $test_file.diff || error_code=$? @@ -86,7 +91,7 @@ function diff_files { function makeref { local ref_file local test_file - local reference_files=$(ls *.ref) + local reference_files=$(ls *.ref *ref.restart 2>/dev/null) echo "Making new reference files." if [[ -z $reference_files ]];then echo "ERROR: No reference files were found." @@ -94,13 +99,14 @@ function makeref { fi for ref_file in $reference_files do - test_file=$(basename $ref_file .ref) + test_file=$(basename $ref_file .restart) + test_file=$(basename $test_file .ref) if [[ ! -f $test_file ]];then echo "ERROR: Could not find output file \"$test_file\"" exit 1 fi - echo "mv $test_file $ref_file" - mv $test_file $ref_file + echo "cp $test_file $ref_file" + cp $test_file $ref_file done } @@ -114,7 +120,7 @@ function clean { # List of all possible ABIN output files. # Used by `make testclean` to cleanup test directories. -output_files=( *.dat *.out ERROR movie.xyz forces.xyz velocities.xyz +output_files=( *.dat *.out $ABINOUT* ERROR movie.xyz forces.xyz velocities.xyz geom.dat.??? geom_mm.dat.??? geom.mini.xyz nacmrest.dat.?? hopgeom.*.xyz bck.* restart_sh.bin restart_sh.bin.old restart_sh.bin.?? restart.xyz.old restart.xyz.? restart.xyz.?? restart.xyz ) @@ -209,11 +215,13 @@ global_error=0 for dir in ${folders[@]} do + cd $TESTDIR + echo "=======================" if [[ ! -d $dir ]];then echo "Directory $dir not found. Exiting prematurely." exit 1 fi - echo "Entering directory $dir" + echo "Test $dir" cd $dir # Always clean the test directory before runnning the test. @@ -223,7 +231,6 @@ do # we skip the the actual test here if [[ $ACTION = "clean" ]];then echo "Cleaning files in directory $dir" - cd $TESTDIR continue fi @@ -251,35 +258,47 @@ do # for testing restart, only execute if previous run did not fail if [[ -f input.in2 && $? -eq 0 ]]; then - $ABINEXE -i input.in2 >> $ABINOUT 2>&1 + $ABINEXE -i input.in2 > $ABINOUT.restart 2>&1 fi fi if [[ $ACTION = "makeref" ]];then - makeref + fi + if diff_files; then + echo -e "\033[0;32mPASSED\033[0m" else + let global_error++ + echo -e "$dir \033[0;31mFAILED\033[0m" + continue + fi - if diff_files; then + # Start again, but this time whole simulation without a restart + if [[ -f input.in.norestart ]]; then + echo "Running the test again without restart" + clean ${output_files[@]} + if [[ -f "velocities.in" ]];then + $ABINEXE -i input.in.norestart -v "velocities.in" > $ABINOUT.norestart 2>&1 + else + $ABINEXE -i input.in.norestart > $ABINOUT.norestart 2>&1 + fi + + if diff_files norestart; then echo -e "\033[0;32mPASSED\033[0m" else - global_error=1 - echo -e "$dir \033[0;31mFAILED\033[0m" + let global_error++ + echo -e "$dir \033[0;31mFAILED - RESTARTING INCONSISTENT!\033[0m" + continue fi fi - - echo "=======================" - - cd $TESTDIR done echo " " if [[ ${global_error} -ne 0 ]];then - echo -e "Some tests \033[0;31mFAILED\033[0m." + echo -e "${global_error} tests \033[0;31mFAILED\033[0m." + exit 1 else echo -e "\033[0;32mAll tests PASSED.\033[0m" fi - -exit $global_error