diff --git a/src/abin.F90 b/src/abin.F90 index 83df4b25..d1bea241 100644 --- a/src/abin.F90 +++ b/src/abin.F90 @@ -25,7 +25,7 @@ program abin & nwrite, nstep, ncalc, it, inormalmodes, istage, irest use mod_init, only: init use mod_sh, only: surfacehop, sh_init, get_nacm, move_vars - use mod_lz, only: lz_hop, en_array_lz, lz_rewind + use mod_lz, only: lz_hop, en_array_lz, lz_rewind, nsinglet_lz, ntriplet_lz use mod_kinetic, only: temperature use mod_utils, only: del_file, archive_file use mod_transform, only: initialize_pi_transforms, & @@ -68,6 +68,12 @@ program abin write (stdout, '(A)') 'Job started at: '//trim(get_formatted_date_and_time(time_start)) write (stdout, *) '' + ! LZ warning for too many states + if (ipimd == 5 .and. (nsinglet_lz > 2 .or. ntriplet_lz > 2 )) then + write (*, *) 'WARNING: LZ was derived for a two-state problem. More states might cause unphysical behavior.' + write (stdout, *) '' + end if + ! Transform coordinates and velocities for Path Integral MD ! (staging or normal modes) if (istage == 1 .or. inormalmodes > 0) then diff --git a/src/force_abin.F90 b/src/force_abin.F90 index e7512971..26d03f0c 100644 --- a/src/force_abin.F90 +++ b/src/force_abin.F90 @@ -300,6 +300,7 @@ subroutine force_abin(x, y, z, fx, fy, fz, eclas, chpot, walkmax) else if (ipimd == 5) then ! Move old energies by 1 + en_array_lz(:, 4) = en_array_lz(:, 3) en_array_lz(:, 3) = en_array_lz(:, 2) en_array_lz(:, 2) = en_array_lz(:, 1) diff --git a/src/force_terash.F90 b/src/force_terash.F90 index d8a44af4..9553067a 100644 --- a/src/force_terash.F90 +++ b/src/force_terash.F90 @@ -75,6 +75,7 @@ subroutine receive_terash(fx, fy, fz, eclas, tc_comm) ! Landau-Zener arrays if (ipimd == 5) then !Move old energies by 1 + en_array_lz(:, 4) = en_array_lz(:, 3); en_array_lz(:, 3) = en_array_lz(:, 2); en_array_lz(:, 2) = en_array_lz(:, 1); !Store the new one diff --git a/src/landau_zener.F90 b/src/landau_zener.F90 index 1ef54e71..20ba4a59 100644 --- a/src/landau_zener.F90 +++ b/src/landau_zener.F90 @@ -3,6 +3,7 @@ ! Nonadiabatic nuclear dynamics of atomic collisions based on branching classical trajectories ! Andrey K. Belyaev and Oleg V. Lebedev ! Implemented by: J. Suchan, (J. Chalabala) +! Modified by J. Janos (2023) ! No S/T TeraChem functionality YET ! No energy drift check @@ -19,7 +20,7 @@ module mod_lz implicit none private public :: lz_init, lz_hop, lz_rewind, lz_restin, lz_restout, lz_finalize !Routines - public :: initstate_lz, nstate_lz, nsinglet_lz, ntriplet_lz, deltaE_lz, energydifthr_lz !User defined variables + public :: initstate_lz, nstate_lz, nsinglet_lz, ntriplet_lz, deltaE_lz, energydifthr_lz !User defined variables, [deltaE_lz] = eV public :: en_array_lz, tocalc_lz, istate_lz !Routine variables !Caveat: Every time we call force_clas en_array_lz is updated @@ -90,7 +91,7 @@ subroutine lz_init(pot) end do !Allocate energy arrays - allocate (en_array_lz(nstate_lz, 3), en_array_lz_backup(nstate_lz, 3)) !last 3 energies (1: current, 2: n-1, 3: n-3) + allocate (en_array_lz(nstate_lz, 4), en_array_lz_backup(nstate_lz, 4)) !last 3 energies (1: current, 2: n-1, 3: n-3) allocate (fx_old(natom, nwalk), fy_old(natom, nwalk), fz_old(natom, nwalk)) allocate (px_temp(natom, nwalk), py_temp(natom, nwalk), pz_temp(natom, nwalk)) allocate (x_prev(natom, nwalk), y_prev(natom, nwalk), z_prev(natom, nwalk), & @@ -143,7 +144,7 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) real(DP) :: prob(nstate_lz), prob2(nstate_lz), probc real(DP) :: ran(10) - real(DP) :: en_diff(3), second_der, soc_matrix(nsinglet_lz, ntriplet_lz) + real(DP) :: en_diff(4), second_der, second_der_back, der_check, soc_matrix(nsinglet_lz, ntriplet_lz) integer :: ihop, icross, ihist, ist1, iat, ibeg, iend !, istatus integer :: S_to_T !itest, iost integer :: ist ! =istate_lz @@ -175,10 +176,17 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) end if do ist1 = ibeg, iend - if (ist1 == ist) cycle - do ihist = 1, 3 + if (ist1 == ist) cycle + ! only closest states are considered for hopping + if (ist1 > (ist + 1) .or. ist1 < (ist - 1)) cycle + + do ihist = 1, 4 en_diff(ihist) = abs(en_array_lz(ist, ihist) - en_array_lz(ist1, ihist)) end do + + ! the energy condition is considered here, otherwise it messes up probabilities + if (abs(en_diff(2) * AUTOEV) > deltaE_lz) cycle + ! Three point minima of adiabatic splitting Zjk if ((en_diff(1) > en_diff(2)) .and. (en_diff(2) < en_diff(3)) .and. (it > 2)) then second_der = ((en_diff(3) - 2 * en_diff(2) + en_diff(1)) / dt**2) @@ -192,9 +200,36 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) call fatal_error(__FILE__, __LINE__, 'LZ probability > 1') end if + ! Adding check for false 3P-minima + ! only for significant probabilities, for tiny probabilities this does not make sense + ! e.g. for parallel states (the whole LZ does not make sense for this case) + if (prob(ist1) > 0.01) then + ! Calculating backward second derivative formula. We are not using the newest energy + ! but the previous three. Discontinuity would not affect this formula. + second_der_back = ((en_diff(2) - 2 * en_diff(3) + en_diff(4)) / dt**2) + ! We have central and backward second derivative formulas and compare them. + ! If the change is too large, we either almost hit the CI or we have discontinuity. + der_check = abs((second_der - second_der_back) / second_der) + ! If they differ by more then 130%, we have aa unphysical change of curvature --> certain discontinuity. + if (der_check > 1.3) then + write (stdout,*) "ERROR: Change of curvature --> discontinuity in PES!" + write (stdout,*) "Probability set to 0!" + prob(ist1) = 0.0D0 + ! 30% threshold was set empirically and should capture most discontinuities + ! yet it can also be a conical intersection. Thus, we just issue an warning + ! and let the user to evaluate on his own. + else if (der_check > 0.3) then + write (stdout,*) "WARNING: Possible discontinuity in PES! Check PES.dat!" + end if + end if + end if end do - !write(stdout,*) "diff1",en_diff(1),"diff2",en_diff(2),"diff3",en_diff(3) + + ! LZ warning + if (sum(prob) > 1) then + write (stdout, *) "WARNING: Sum of hopping probabilities > 1. Breakdown of LZ assumptions" + end if !Hop? ihop = 0 @@ -231,7 +266,7 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) if (ihop /= 0) then Ekin = ekin_v(vx, vy, vz) dE = (en_array_lz(ihop, 2) - en_array_lz(ist, 2)) - Epot = abs(en_array_lz(ist, 1) - en_array_lz(ihop, 1)) + Epot = abs(en_array_lz(ist, 1) - en_array_lz(ihop, 1)) ! This is not used anywhere in the code Epot2 = abs(en_array_lz(ist, 2) - en_array_lz(ihop, 2)) write (fmt_in, '(I2.2)') istate_lz write (fmt_out, '(I2.2)') ihop @@ -282,6 +317,7 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) !e) Update only last energy history entry en_array_lz(:, 2) = en_array_lz_backup(:, 2) en_array_lz(:, 3) = en_array_lz_backup(:, 3) + en_array_lz(:, 4) = en_array_lz_backup(:, 4) else write (stdout, *) "NO adiabatic HOP (", trim(fmt_in), "->", trim(fmt_out), ")dE/a.u.", Epot2, & @@ -553,7 +589,7 @@ subroutine lz_restout(fileunit) write (fileunit, *) istate_lz do ist = 1, nstate_lz - write (fileunit, '(3ES25.16E3)') en_array_lz(ist, 1), en_array_lz(ist, 2), en_array_lz(ist, 3) + write (fileunit, '(3ES25.16E3)') en_array_lz(ist, 1), en_array_lz(ist, 2), en_array_lz(ist, 3), en_array_lz(ist, 4) end do end subroutine lz_restout @@ -581,7 +617,7 @@ subroutine lz_restin(fileunit, x, y, z, vx, vy, vz) end if do ist = 1, nstate_lz - read (fileunit, *) en_array_lz(ist, 1), en_array_lz(ist, 2), en_array_lz(ist, 3) + read (fileunit, *) en_array_lz(ist, 1), en_array_lz(ist, 2), en_array_lz(ist, 3), en_array_lz(ist, 4) end do !Store previous step values diff --git a/tests/LZ_SS/pop.dat.ref b/tests/LZ_SS/pop.dat.ref index 2e8c5ceb..a60e522f 100644 --- a/tests/LZ_SS/pop.dat.ref +++ b/tests/LZ_SS/pop.dat.ref @@ -1,11 +1,11 @@ # Time[fs] CurrentState Populations Sum-of-Populations 0.24 2 0.00000 1.00000 0.00000 1.0000000 0.48 2 0.00000 1.00000 0.00000 1.0000000 - 0.73 1 1.00000 0.00000 0.00000 1.0000000 - 0.97 1 1.00000 0.00000 0.00000 1.0000000 - 1.21 1 1.00000 0.00000 0.00000 1.0000000 - 1.45 1 1.00000 0.00000 0.00000 1.0000000 - 1.69 2 0.00000 1.00000 0.00000 1.0000000 - 1.94 2 0.00000 1.00000 0.00000 1.0000000 - 2.18 2 0.00000 1.00000 0.00000 1.0000000 - 2.42 2 0.00000 1.00000 0.00000 1.0000000 + 0.73 2 0.00000 1.00000 0.00000 1.0000000 + 0.97 2 0.00000 1.00000 0.00000 1.0000000 + 1.21 2 0.00000 1.00000 0.00000 1.0000000 + 1.45 2 0.00000 1.00000 0.00000 1.0000000 + 1.69 1 1.00000 0.00000 0.00000 1.0000000 + 1.94 1 1.00000 0.00000 0.00000 1.0000000 + 2.18 1 1.00000 0.00000 0.00000 1.0000000 + 2.42 1 1.00000 0.00000 0.00000 1.0000000 diff --git a/tests/LZ_SS/restart.xyz.ref b/tests/LZ_SS/restart.xyz.ref index 269b1f71..49204907 100644 --- a/tests/LZ_SS/restart.xyz.ref +++ b/tests/LZ_SS/restart.xyz.ref @@ -1,1306 +1,1309 @@ - 10 100.00000000000000 +10 1.0000000000000000E+002 Cartesian Coordinates [au] - -1.9364324259617078 -2.6605292764925466 -0.10224417442984338 - 0.86997754122248017 1.8901712905272237 1.8207823291854579 - -0.76329981664742508 -3.4963405866520754 -1.2168279443797034 - -3.0492007055536154 -1.2311514676572006 0.92861134409524548 - 2.1011884380249390 0.61690339979383801 2.3652616421347288 - 2.6883938075810634 2.6243408598405322 0.52608370645489433 + -1.9365183200983036E+000 -2.6602216188713359E+000 -1.0174174012800434E-001 + 8.6986078957715707E-001 1.8900955889241788E+000 1.8206592318094852E+000 + -7.6328954567703133E-001 -3.4960846412813678E+000 -1.2188110161818635E+000 + -3.0465628206263489E+000 -1.2330430649713027E+000 9.2537836196433088E-001 + 2.1012084586483355E+000 6.1663430787465434E-001 2.3663987245031106E+000 + 2.6883714790490081E+000 2.6236315923904052E+000 5.2588637497256596E-001 Cartesian Velocities [au] - -6.2541331318772945E-004 -1.7186982965908355E-003 -3.0636402554938660E-004 - 2.7528787990875413E-004 7.9328082231737386E-004 7.1632940330620780E-004 - 1.8493150786253330E-004 3.3111172738813826E-003 5.4067050942694283E-004 - -1.0103552429958959E-003 4.3434957130716679E-003 -1.8806176502816256E-003 - 5.8628716364069898E-004 2.2733862602508252E-004 -3.8094988094623606E-003 - 3.8660035998388060E-003 1.5741999368462552E-003 -1.1540140006298522E-003 + -6.2755594627401815E-004 -1.7173102504899852E-003 -3.0045825709899094E-004 + 2.7436967418411311E-004 7.9355452819480324E-004 7.1577356895686660E-004 + 1.8595121756919664E-004 3.3186075015489520E-003 5.1619868205874547E-004 + -9.7822393035781430E-004 4.3254426983749678E-003 -1.9244771504258028E-003 + 5.8738078497950531E-004 2.2387167111950917E-004 -3.8001837004373127E-003 + 3.8700491085375040E-003 1.5678868010034360E-003 -1.1576452159969396E-003 Energy difference history for LZ - 2 - -94.089625847768389 -94.089734388134346 -94.089721321419489 - -94.084269652748361 -94.085985079607525 -94.087433859349289 - -93.999270951262247 -93.999358990659246 -93.999541872297826 + 1 + -9.4089625847768389E+001 -9.4089734388134346E+001 -9.4089721321419489E+001 + -9.4089611644167093E+001 + -9.4084269652748361E+001 -9.4085985079607525E+001 -9.4087433859349289E+001 + -9.4088568320312035E+001 + -9.3999270951262247E+001 -9.3999358990659246E+001 -9.3999541872297826E+001 + -9.3999788225478142E+001 Cumulative averages of various estimators - 0.10362047031511409 - 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 + 1.0331026844288205E-001 + 0.0000000000000000E+000 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8.6065053730380470E-001 + 5.4506776038598659E-001 + 8.0226320656079153E-001 + 6.9003505526936237E-002 + 3.4192617915784140E-001 + 2.9599915966794654E-001 + 5.0666936298371112E-001 + 9.7661346272790439E-001 + 2.1375836435814932E-001 + 5.6918627290790269E-001 + 4.9975837432326387E-001 + 9.9744847375365353E-001 + 4.4557021865239221E-001 + 7.4260086116757762E-001 + 3.6476777256313042E-001 + 4.4698872329799855E-002 + 3.2405200009411317E-001 + 5.2587539535315742E-001 + 2.2193912262943627E-001 + 1.1158154512066787E-001 + 5.0293280343917601E-001 + 2.2402983122894682E-002 + 5.6072644778353720E-001 + 1.8256900010073096E-001 + 6.2681570819394139E-001 + 5.7237207015521463E-001 + 3.2632126739352785E-001 + 2.3145056162711342E-002 + 7.9837745199844434E-001 + 2.2042438090857175E-001 + 4.6907616171824529E-001 + 8.1630310792751004E-001 + 1.3954599789915179E-001 + 4.1842624910048443E-001 + 9.8861581296963053E-001 + 9.9918259065309556E-001 + 3.5929780709083659E-001 + 6.2341769878711872E-001 + 6.6747311553403676E-001 + 8.1888736102110471E-001 + 5.5066140055160062E-001 + 5.3259879758453366E-002 + 6.0000857598011947E-001 + 6.8408604414470986E-001 + 4.1953733169475171E-001 + 6.9324589696984518E-001 + 2.8715731261234012E-001 + 9.4738928933217181E-001 + 2.5792224939820585E-002 + 6.7017908357997769E-001 + 9.8836347760420651E-001 + 6.0750483689547963E-001 + 1.4125816059064178E-001 diff --git a/tests/LZ_ST/stateall.dat.ref b/tests/LZ_ST/stateall.dat.ref index 5ba122bf..6756cc81 100644 --- a/tests/LZ_ST/stateall.dat.ref +++ b/tests/LZ_ST/stateall.dat.ref @@ -1,15 +1,15 @@ timestep: 0 - 5 - 4 +5 +4 timestep: 1 - 5 - 4 +5 +4 timestep: 2 - 5 - 4 +5 +4 timestep: 2 - 5 - 2 +5 +2 timestep: 3 - 5 - 2 +5 +2 diff --git a/tests/TERAPI-LZ/PES.dat.ref b/tests/TERAPI-LZ/PES.dat.ref index b26139e1..4e907582 100644 --- a/tests/TERAPI-LZ/PES.dat.ref +++ b/tests/TERAPI-LZ/PES.dat.ref @@ -1,4 +1,5 @@ # Time[fs] Potential energies (singlets, triplets) - 0.24 -0.9437392408E+02 -0.9403262935E+02 -0.9402002913E+02 - 0.48 -0.9436548900E+02 -0.9402359689E+02 -0.9401931954E+02 - 0.73 -0.9435659011E+02 -0.9401940034E+02 -0.9401348411E+02 + 0.24 -0.9437392408E+02 -0.9404732907E+02 -0.9402002913E+02 + 0.48 -0.9437392408E+02 -0.9403262935E+02 -0.9402002913E+02 + 0.73 -0.9436548900E+02 -0.9402359689E+02 -0.9401931954E+02 + 0.97 -0.9435659011E+02 -0.9401940034E+02 -0.9401348411E+02 diff --git a/tests/TERAPI-LZ/allenergies b/tests/TERAPI-LZ/allenergies index cef72707..360fd21e 100644 --- a/tests/TERAPI-LZ/allenergies +++ b/tests/TERAPI-LZ/allenergies @@ -1,4 +1,5 @@ --0.9437392408E+02 -0.9403262935E+02 -0.9402002913E+02 +-0.9437392408E+02 -0.9404732907E+02 -0.9402002913E+02 +-0.9437392408E+02 -0.9404732907E+02 -0.9402002913E+02 -0.9437392408E+02 -0.9403262935E+02 -0.9402002913E+02 -0.9436548900E+02 -0.9402359689E+02 -0.9401931954E+02 -0.9435659011E+02 -0.9401940034E+02 -0.9401348411E+02 diff --git a/tests/TERAPI-LZ/allforces b/tests/TERAPI-LZ/allforces index 2e126b0b..12979f8f 100644 --- a/tests/TERAPI-LZ/allforces +++ b/tests/TERAPI-LZ/allforces @@ -16,6 +16,14 @@ H -0.2782826117E-01 -0.1670370136E-02 0.3235792249E-01 H -0.1192180436E+00 0.1363320697E-01 -0.7406869050E-01 6 comment +C 0.1394112435E+00 -0.1118998196E-01 -0.1461160381E+00 +N 0.3739084695E-01 -0.2565077705E-02 0.1496980461E+00 +H -0.2347502477E-01 -0.5726225634E-02 0.4997758573E-02 +H -0.6280761008E-02 0.7518448370E-02 0.3313100155E-01 +H -0.2782826117E-01 -0.1670370136E-02 0.3235792249E-01 +H -0.1192180436E+00 0.1363320697E-01 -0.7406869050E-01 + 6 +comment C 0.1453320682E+00 -0.1833857157E-01 -0.7561297419E-01 N 0.6556333519E-01 0.2833881964E-02 0.8552960343E-01 H -0.1427369250E-01 -0.1469574481E-01 -0.3602639052E-02 diff --git a/tests/TERAPI-LZ/forces.xyz.ref b/tests/TERAPI-LZ/forces.xyz.ref index c5fda7aa..040d2be3 100644 --- a/tests/TERAPI-LZ/forces.xyz.ref +++ b/tests/TERAPI-LZ/forces.xyz.ref @@ -7,7 +7,15 @@ H -0.6280761008E-02 0.7518448370E-02 0.3313100155E-01 H -0.2782826117E-01 -0.1670370136E-02 0.3235792249E-01 H -0.1192180436E+00 0.1363320697E-01 -0.7406869050E-01 6 -net force: 0.18000E-09 -0.76000E-10 -0.10200E-09 torque force: -0.17562E-04 -0.46780E-04 0.29185E-05 +net force: -0.98000E-10 -0.95000E-10 0.11300E-09 torque force: 0.54503E-03 0.15043E-02 -0.71255E-04 +C 0.1394112435E+00 -0.1118998196E-01 -0.1461160381E+00 +N 0.3739084695E-01 -0.2565077705E-02 0.1496980461E+00 +H -0.2347502477E-01 -0.5726225634E-02 0.4997758573E-02 +H -0.6280761008E-02 0.7518448370E-02 0.3313100155E-01 +H -0.2782826117E-01 -0.1670370136E-02 0.3235792249E-01 +H -0.1192180436E+00 0.1363320697E-01 -0.7406869050E-01 + 6 +net force: 0.18000E-09 -0.76000E-10 -0.10200E-09 torque force: 0.15123E-02 0.37462E-03 0.13172E-03 C 0.1453320682E+00 -0.1833857157E-01 -0.7561297419E-01 N 0.6556333519E-01 0.2833881964E-02 0.8552960343E-01 H -0.1427369250E-01 -0.1469574481E-01 -0.3602639052E-02 @@ -15,7 +23,7 @@ H -0.1039579258E-01 0.1654956425E-01 0.3233472470E-01 H -0.5315088573E-01 -0.1246013689E-01 0.5272996316E-01 H -0.1330750324E+00 0.2611100698E-01 -0.9137867815E-01 6 -net force: 0.10000E-10 -0.41000E-10 0.47500E-09 torque force: 0.87201E-04 0.20489E-03 0.10174E-04 +net force: 0.10000E-10 -0.41000E-10 0.47500E-09 torque force: 0.57205E-04 -0.41423E-03 0.40398E-03 C 0.1548579790E+00 -0.5055664226E-02 -0.7698806528E-01 N 0.1036669994E+00 -0.1391908912E-01 0.6856667821E-01 H -0.1967027668E-01 0.1002265661E-01 0.2295511945E-02 diff --git a/tests/TERAPI-LZ/input.in b/tests/TERAPI-LZ/input.in index 1500dcae..9e75c49e 100644 --- a/tests/TERAPI-LZ/input.in +++ b/tests/TERAPI-LZ/input.in @@ -4,7 +4,7 @@ Energies and gradients based on simulation &general pot='_tera_', irandom=1104190577, -nstep=3, +nstep=4, dt=10., ipimd=5, diff --git a/tests/TERAPI-LZ/movie.xyz.ref b/tests/TERAPI-LZ/movie.xyz.ref index 94d3ac35..0bb9d976 100644 --- a/tests/TERAPI-LZ/movie.xyz.ref +++ b/tests/TERAPI-LZ/movie.xyz.ref @@ -16,9 +16,17 @@ H -0.80371675E+00 0.33577984E-01 0.18596712E+01 H -0.76143602E+00 0.32045533E-01 -0.57512841E+00 6 Time step: 3 Sim. Time [au] 30.00 -C -0.18785105E-01 -0.81627369E-02 -0.11114287E-01 -N -0.12420975E-01 -0.26501349E-02 0.13542082E+01 -H 0.99321113E+00 0.52801876E-01 -0.45026626E+00 -H 0.96071514E+00 0.19169248E-01 0.16567884E+01 -H -0.79729320E+00 0.29101275E-01 0.18392891E+01 -H -0.76070393E+00 0.32916251E-01 -0.57530014E+00 +C -0.18779626E-01 -0.81531535E-02 -0.11048396E-01 +N -0.12506342E-01 -0.26669538E-02 0.13541251E+01 +H 0.99303132E+00 0.52725753E-01 -0.45013188E+00 +H 0.96070211E+00 0.19337126E-01 0.16566918E+01 +H -0.79640481E+00 0.29105820E-01 0.18391089E+01 +H -0.76027853E+00 0.32939462E-01 -0.57478856E+00 + 6 +Time step: 4 Sim. Time [au] 40.00 +C -0.19295974E-01 -0.84675025E-02 -0.19376911E-01 +N -0.12738799E-01 -0.19155065E-02 0.13623543E+01 +H 0.99180206E+00 0.51979150E-01 -0.44899875E+00 +H 0.96853377E+00 0.16632624E-01 0.16622032E+01 +H -0.79081888E+00 0.24587783E-01 0.18197224E+01 +H -0.76308376E+00 0.34212593E-01 -0.57715709E+00 diff --git a/tests/TERAPI-LZ/pop.dat.ref b/tests/TERAPI-LZ/pop.dat.ref index 9adb5b4c..dbabf6f5 100644 --- a/tests/TERAPI-LZ/pop.dat.ref +++ b/tests/TERAPI-LZ/pop.dat.ref @@ -1,4 +1,5 @@ # Time[fs] CurrentState Populations Sum-of-Populations 0.24 3 0.00000 0.00000 1.00000 1.0000000 0.48 3 0.00000 0.00000 1.00000 1.0000000 - 0.73 2 0.00000 1.00000 0.00000 1.0000000 + 0.73 3 0.00000 0.00000 1.00000 1.0000000 + 0.97 2 0.00000 1.00000 0.00000 1.0000000 diff --git a/tests/TERAPI-LZ/velocities.xyz.ref b/tests/TERAPI-LZ/velocities.xyz.ref index 29441b79..7291cfe1 100644 --- a/tests/TERAPI-LZ/velocities.xyz.ref +++ b/tests/TERAPI-LZ/velocities.xyz.ref @@ -8,17 +8,25 @@ H 0.1608928990E-02 -0.8314806538E-03 -0.4149867289E-02 H 0.1191957499E-02 0.5763493425E-04 0.6688737067E-03 6 Time step: 2 -C -0.1928802948E-03 -0.5150233132E-04 -0.1445842411E-02 -N -0.7706894442E-04 0.1416691671E-03 0.1439734332E-02 -H -0.4599342984E-04 -0.1324692219E-03 0.1748465527E-03 -H 0.1521268390E-02 -0.5182551591E-03 0.7467483320E-03 -H 0.1388574163E-02 -0.8699316075E-03 -0.3918332048E-02 -H 0.5054351137E-03 0.1657841272E-03 0.2186698251E-03 +C -0.1942324077E-03 -0.4986983917E-04 -0.1461942888E-02 +N -0.8258577924E-04 0.1406119240E-03 0.1452300020E-02 +H -0.7103145576E-04 -0.1080619896E-03 0.1982493570E-03 +H 0.1532465928E-02 -0.5428300040E-03 0.7489151052E-03 +H 0.1457480330E-02 -0.8405712440E-03 -0.3973767029E-02 +H 0.5431417886E-03 0.1318304050E-03 0.2657725605E-03 6 Time step: 3 -C -0.1280667228E-03 -0.5539079233E-04 -0.1525343769E-02 -N -0.3883149049E-04 0.1405622540E-03 0.1510739454E-02 -H -0.1544546537E-03 -0.8198563715E-04 0.1927012084E-03 -H 0.1467752454E-02 -0.5740433409E-03 0.9449706261E-03 -H 0.9965950105E-03 -0.7953416846E-03 -0.3664819364E-02 -H -0.2442458167E-03 0.1582155808E-03 -0.2902812073E-03 +C -0.1292068227E-03 -0.5661314582E-04 -0.1512578173E-02 +N -0.6242493254E-04 0.1406645622E-03 0.1498363118E-02 +H -0.1737506418E-03 -0.1636328364E-03 0.2020456593E-03 +H 0.1487086849E-02 -0.4773378007E-03 0.9270558899E-03 +H 0.1237125503E-02 -0.8790221977E-03 -0.3742231788E-02 +H -0.1433805965E-03 0.2399795979E-03 -0.1844313212E-03 +6 +Time step: 4 +C -0.6221139923E-04 -0.6055789796E-04 -0.1591442578E-02 +N -0.2362765338E-04 0.1392772867E-03 0.1568507896E-02 +H -0.2858214413E-03 -0.1138146182E-03 0.2203759564E-03 +H 0.1429884434E-02 -0.5310243507E-03 0.1129162830E-02 +H 0.8383071925E-03 -0.8031515634E-03 -0.3476679632E-02 +H -0.9127038701E-03 0.2342605941E-03 -0.7054167345E-03