From 45d770c37778b23516c1141fe550ef23790b5e8f Mon Sep 17 00:00:00 2001 From: Marco Barnfield Date: Mon, 4 Mar 2024 21:48:30 +0000 Subject: [PATCH] Reference files added for Schwenke testing --- src/force_h2o.F90 | 16 +- tests/H2O_SCHWENKE/ERROR.ref | 1 - tests/H2O_SCHWENKE/energies.dat.ref | 2 + tests/H2O_SCHWENKE/forces.xyz.ref | 5 + tests/H2O_SCHWENKE/input.in | 1 + tests/H2O_SCHWENKE/movie.xyz.ref | 5 + tests/H2O_SCHWENKE/restart.xyz.ref | 1295 +++++++++++++++++++++++++++ tests/H2O_SCHWENKE/temper.dat.ref | 2 + 8 files changed, 1318 insertions(+), 9 deletions(-) delete mode 100644 tests/H2O_SCHWENKE/ERROR.ref create mode 100644 tests/H2O_SCHWENKE/energies.dat.ref create mode 100644 tests/H2O_SCHWENKE/forces.xyz.ref create mode 100644 tests/H2O_SCHWENKE/movie.xyz.ref create mode 100644 tests/H2O_SCHWENKE/restart.xyz.ref create mode 100644 tests/H2O_SCHWENKE/temper.dat.ref diff --git a/src/force_h2o.F90 b/src/force_h2o.F90 index a64d7cf5..445e5421 100644 --- a/src/force_h2o.F90 +++ b/src/force_h2o.F90 @@ -70,7 +70,7 @@ subroutine force_h2o_schwenke(x, y, z, fx, fy, fz, Eclas, natom, nbeads) integer, intent(in) :: natom, nbeads ! Internal water coordinates real(DP) :: rOH1, rOH2, aHOH_rad - real(DP) :: rij(nbeads, 3) + real(DP) :: rij(1, 3) real(DP) :: Epot(nbeads) integer :: iw @@ -116,26 +116,26 @@ subroutine numerical_forces(x, y, z, fx, fy, fz, Epot, natom, nbeads) real(DP) :: z_new_forward(natom, nbeads) ! This is the energy for the currrent geometry that has already been calculated - real(DP), intent(in) :: Epot(nbeads) !nbeads + real(DP), intent(in) :: Epot(nbeads) ! Internal water coordinates real(DP) :: new_rOH1, new_rOH2, new_aHOH_rad real(DP) :: new_rij(nbeads, natom) ! Schwenke calculated peterbed geometry energy - real(DP) :: Epot_delta(nbeads) !nbeads + real(DP) :: Epot_delta(1) real(DP) :: Eclas_orig, Eclas_plus real(DP) :: delta = 5.0E-5_DP integer :: i, j, k ! Calculate forces numerically using central differences - do j = 1, nbeads !nbeads + do j = 1, nbeads ! Save the original energy Eclas_orig = Epot(j) - do i = 1, natom !natom + do i = 1, natom do k = 1, 3 ! x, y, z @@ -157,11 +157,11 @@ subroutine numerical_forces(x, y, z, fx, fy, fz, Epot, natom, nbeads) ! Calculate the energy for the forward perturbed geometry call get_internal_coords(x_new_forward, y_new_forward, z_new_forward, j, new_rOH1, new_rOH2, new_aHOH_rad) - new_rij(j, :) = [new_rOH1, new_rOH2, new_aHOH_rad] + new_rij(1, :) = [new_rOH1, new_rOH2, new_aHOH_rad] - call h2o_pot_schwenke(new_rij, Epot_delta, nbeads) + call h2o_pot_schwenke(new_rij, Epot_delta(1), nbeads) - Eclas_plus = Epot_delta(j) + Eclas_plus = Epot_delta(1) ! Calculate the numerical force select case (k) diff --git a/tests/H2O_SCHWENKE/ERROR.ref b/tests/H2O_SCHWENKE/ERROR.ref deleted file mode 100644 index 783ca168..00000000 --- a/tests/H2O_SCHWENKE/ERROR.ref +++ /dev/null @@ -1 +0,0 @@ -ERROR in force_h2o.F90: Numerical forces not yet implemented! diff --git a/tests/H2O_SCHWENKE/energies.dat.ref b/tests/H2O_SCHWENKE/energies.dat.ref new file mode 100644 index 00000000..69c6e6a5 --- /dev/null +++ b/tests/H2O_SCHWENKE/energies.dat.ref @@ -0,0 +1,2 @@ + # Time[fs] E-potential E-kinetic E-Total E-Total-Avg + 0.48 0.1056085493E-03 0.1328066564E-02 0.1433675113E-02 0.1433675113E-02 diff --git a/tests/H2O_SCHWENKE/forces.xyz.ref b/tests/H2O_SCHWENKE/forces.xyz.ref new file mode 100644 index 00000000..d0628079 --- /dev/null +++ b/tests/H2O_SCHWENKE/forces.xyz.ref @@ -0,0 +1,5 @@ + 3 +net force: -0.36850E-04 -0.22684E-04 0.21286E-06 torque force: 0.34526E-07 0.32664E-06 0.13444E-04 +O -0.1084501047E-01 0.4654549435E-02 -0.4100915718E-05 +H 0.8347905491E-02 -0.6517930688E-02 0.5991183457E-05 +H 0.2460254570E-02 0.1840696957E-02 -0.1677405640E-05 diff --git a/tests/H2O_SCHWENKE/input.in b/tests/H2O_SCHWENKE/input.in index 41b29dd9..2431eccd 100644 --- a/tests/H2O_SCHWENKE/input.in +++ b/tests/H2O_SCHWENKE/input.in @@ -10,6 +10,7 @@ h2opot='schwenke' mdtype='MD', ! classical MD dt=20., ! number of steps and timestep nstep=1 +nwritef=1, ! write forces / &nhcopt diff --git a/tests/H2O_SCHWENKE/movie.xyz.ref b/tests/H2O_SCHWENKE/movie.xyz.ref new file mode 100644 index 00000000..9e022bd0 --- /dev/null +++ b/tests/H2O_SCHWENKE/movie.xyz.ref @@ -0,0 +1,5 @@ + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.74882117E-03 0.11721115E+00 0.52819796E-03 +H 0.75097634E+00 -0.46201846E+00 0.10479453E-02 +H -0.75994420E+00 -0.46946219E+00 0.10479453E-02 diff --git a/tests/H2O_SCHWENKE/restart.xyz.ref b/tests/H2O_SCHWENKE/restart.xyz.ref new file mode 100644 index 00000000..07c56cf5 --- /dev/null +++ b/tests/H2O_SCHWENKE/restart.xyz.ref @@ -0,0 +1,1295 @@ +1 2.0000000000000000E+001 + Cartesian Coordinates [au] + 1.4150669377371249E-003 2.2149697522191089E-001 9.9814948658681515E-004 + 1.4191396230942226E+000 -8.7308835336475810E-001 1.9803296421486835E-003 + -1.4360864226907162E+000 -8.8715497740363769E-001 1.9803296421486835E-003 + Cartesian Velocities [au] + 6.7034767687047350E-005 -7.2939452914290478E-005 4.9906068191473308E-005 + -5.2372149397459180E-004 9.0764678752381126E-004 9.9049087691556592E-005 + -2.6479765777657208E-004 2.4980541889584317E-004 9.9007353228123938E-005 + Cumulative averages of various estimators + 2.9512590313718746E-004 + 0.0000000000000000E+000 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Conserved_quantity_of_thermostat + 0.48 93.19 93.19