Unverified Commit 33293fd9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'master' into progguide

parents 2735fc09 2775b937

doc/src/pair_dpd.rst

+2 −2
Original line number Diff line number Diff line
@@ -75,9 +75,9 @@ of 3 terms 


where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative

force, and :math:`F^R` is a random force.  :math:`r_{ij}` is a unit

vector in the direction :math:`r_i - r_j`, :math:`V_{ij} is the vector

vector in the direction :math:`r_i - r_j`, :math:`v_{ij}` is the vector

difference in velocities of the two atoms :math:`= \vec{v}_i -

\vec{v}_j, :math:`\alpha` is a Gaussian random number with zero mean and

\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean and

unit variance, dt is the timestep size, and w(r) is a weighting factor

that varies between 0 and 1.  :math:`r_c` is the cutoff.  :math:`\sigma`

is set equal to :math:`\sqrt{2 k_B T \gamma}`, where :math:`k_B` is the

src/CORESHELL/pair_buck_coul_long_cs.cpp

+1 −0
Original line number Diff line number Diff line
@@ -42,6 +42,7 @@ PairBuckCoulLongCS::PairBuckCoulLongCS(LAMMPS *lmp) : PairBuckCoulLong(lmp) 
{

  ewaldflag = pppmflag = 1;

  writedata = 1;

  single_enable = 0;

  ftable = NULL;

}

src/DIPOLE/pair_lj_long_dipole_long.cpp

+14 −21
Original line number Diff line number Diff line
@@ -232,9 +232,7 @@ void PairLJLongDipoleLong::init_style() 
  if (!atom->q_flag && (ewald_order&(1<<1)))

    error->all(FLERR,

        "Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q");

  if (!atom->mu && (ewald_order&(1<<3)))

    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");

  if (!atom->torque && (ewald_order&(1<<3)))

  if (!atom->mu_flag || !atom->torque_flag)

    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");



  neighbor->request(this,instance_me);
@@ -527,22 +525,19 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) 
            force_lj =

              (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;

            if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;

          }

          else {                                        // special case

          } else {                                        // special case

            double f = special_lj[ni], t = rn*(1.0-f);

            force_lj = f*(rn *= rn)*lj1i[typej]-

              g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];

            if (eflag) evdwl =

                         f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];

          }

        }

        else {                                          // cut lj

        } else {                                          // cut lj

          double rn = r2inv*r2inv*r2inv;

          if (ni < 0) {

            force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);

            if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];

          }

          else {                                        // special case

          } else {                                        // special case

            double f = special_lj[ni];

            force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);

            if (eflag) evdwl = f*(
@@ -550,8 +545,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) 
          }

        }

        force_lj *= r2inv;

      }

      else force_lj = evdwl = 0.0;

      } else force_lj = evdwl = 0.0;



      fpair = force_coul+force_lj;                      // force

      if (newton_pair || j < nlocal) {
@@ -566,8 +560,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) 
        tqj[0] += muj[1]*tj[2]-muj[2]*tj[1];

        tqj[1] += muj[2]*tj[0]-muj[0]*tj[2];

        tqj[2] += muj[0]*tj[1]-muj[1]*tj[0];

      }

      else {

      } else {

        fi[0] += fx = d[0]*fpair+force_d[0];            // force

        fi[1] += fy = d[1]*fpair+force_d[1];

        fi[2] += fz = d[2]*fpair+force_d[2];

src/KSPACE/pair_buck_long_coul_long.cpp

+3 −5
Original line number Diff line number Diff line
@@ -995,8 +995,7 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype, 
      f = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x);

      force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f;

      eng += t-f;

    }

    else {                                                // table real space

    } else {                                                // table real space

      union_int_float_t t;

      t.f = rsq;

      const int k = (t.i & ncoulmask) >> ncoulshiftbits;
@@ -1014,11 +1013,10 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype, 
      double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_buck);

      x2 = a2*exp(-x2)*buck_c[itype][jtype];

      force_buck = buck1[itype][jtype]*r*expr-

               g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*buck2[itype][jtype];

               g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2[itype][jtype];

      eng += buck_a[itype][jtype]*expr-

        g6*((a2+1.0)*a2+0.5)*x2+t*buck_c[itype][jtype];

    }

    else {                                                // cut

    } else {                                                // cut

      force_buck =

        buck1[itype][jtype]*r*expr-factor_buck*buck_c[itype][jtype]*r6inv;

      eng += buck_a[itype][jtype]*expr-

src/KSPACE/pppm_tip4p.cpp

+0 −1
Original line number Diff line number Diff line
@@ -322,7 +322,6 @@ void PPPMTIP4P::fieldforce_ad() 
        }

      }

    }



    ekx *= hx_inv;

    eky *= hy_inv;

    ekz *= hz_inv;

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