Add a test

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

tests/H2O_CVRQD/ERROR.ref

@@ -0,0 +1 @@
+ERROR in force_h2o.F90: Numerical forces not yet implemented!

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
+/

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