diff --git a/src/force_h2o.F90 b/src/force_h2o.F90 index 8e112f09..bf5d945b 100644 --- a/src/force_h2o.F90 +++ b/src/force_h2o.F90 @@ -59,6 +59,7 @@ subroutine force_h2o(x, y, z, fx, fy, fz, eclas, natom, nbeads) call force_h2o_schwenke(x, y, z, fx, fy, fz, eclas, natom, nbeads) else if (h2opot == 'cvrqd') then call force_h2o_cvrqd(x, y, z, fx, fy, fz, eclas, natom, nbeads) + call fatal_error(__FILE__, __LINE__, 'Numerical forces not yet implemented!') else call fatal_error(__FILE__, __LINE__, 'Potential '//trim(h2opot)//' not implemented') end if @@ -126,6 +127,8 @@ subroutine force_h2o_cvrqd(x, y, z, fx, fy, fz, Eclas, natom, nbeads) end do Eclas = Eclas / nbeads + ! TODO: Given the small difference between the Schwenke potential, + ! we might not need to implement numerical forces here. ! call numerical_forces(x, y, z, fx, fy, fz, Epot, natom, nbeads) end subroutine force_h2o_cvrqd diff --git a/tests/H2O_CVRQD/ERROR.ref b/tests/H2O_CVRQD/ERROR.ref new file mode 100644 index 00000000..783ca168 --- /dev/null +++ b/tests/H2O_CVRQD/ERROR.ref @@ -0,0 +1 @@ +ERROR in force_h2o.F90: Numerical forces not yet implemented! diff --git a/tests/H2O_CVRQD/input.in b/tests/H2O_CVRQD/input.in new file mode 100644 index 00000000..aacf36fb --- /dev/null +++ b/tests/H2O_CVRQD/input.in @@ -0,0 +1,19 @@ +! Test the analytical CVRQD water potential + +&general +nstep=1, +irest=0, +idebug=1 + +pot='_h2o_' +h2opot='cvrqd' +mdtype='MD', ! classical MD +dt=20., ! number of steps and timestep +nstep=2 +/ + +&nhcopt +inose=0, ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3 +temp=100 +rem_comrot=.true. ! this is a default value, remove rotations at the beginning +/ diff --git a/tests/H2O_CVRQD/mini.xyz b/tests/H2O_CVRQD/mini.xyz new file mode 100644 index 00000000..85d61ae3 --- /dev/null +++ b/tests/H2O_CVRQD/mini.xyz @@ -0,0 +1,5 @@ +3 + +o 0.000 0.118 0.000 +H 0.757 -0.472 0.000 +h -0.757 -0.472 0.000