Merge branch 'develop' into 'main'

Develop

See merge request !10

.gitlab-ci.yml

@@ -40,4 +40,4 @@ build_release_static:
   script:
     - cd ${RELEASE_STATIC_DIR}
     - cmake ../.. -DCMAKE_BUILD_TYPE=Release -DTADAH_ENABLE_OPENMP=ON -DBUILD_SHARED_LIBS=OFF -DCMAKE_INSTALL_PREFIX=${INSTALL_PATH}
-    - make -j ${CPU_BUILD}
+    - make -j ${CPU_BUILD}
\ No newline at end of file

ML-TADAH/pair_tadah.cpp

@@ -919,6 +919,7 @@ void PairTadah::coeff(int narg, char **arg)
   lt=TADAH::LammpsTadah(narg,arg);
 
   manybody_flag = lt.initmb || !lt.linear ? 1 : 0;
+  single_enable = lt.linear && !lt.initmb ? 1 : 0;
 
   if (lt.dimer) {
     manybody_flag=0;
@@ -1023,3 +1024,20 @@ void PairTadah::unpack_forward_comm(int n, int first, double *buf)
   else
     lt.unpack_forward_nonlinear(n,first,buf);
 }
+double PairTadah::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                             double /*factor_coul*/, double /*factor_lj*/, double &fforce)
+{
+  aed_type2 aed(lt.dsize);
+  fd_type fd(lt.dsize);
+  aed.set_zero();
+  // if (lt.bias)
+  //   aed(0) = 1.0;
+  double wj = lt.watom[jtype-1];
+  double rij = sqrt(rsq);
+  double fc_ij = wj*lt.S.c2b->calc(rij);
+  double fcp_ij = wj*lt.S.c2b->calc_prime(rij);
+  lt.S.d2b->calc_all(rij,rsq,fc_ij,fcp_ij,aed, fd);
+  fforce = lt.model->fpredict(fd,aed,0)/rij;
+  double ei = lt.model->epredict(aed);
+  return ei;
+}

ML-TADAH/pair_tadah.h

@@ -42,6 +42,9 @@ namespace LAMMPS_NS {
       int nmax=0;
       void allocate();
 
+      double single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                double /*factor_coul*/, double /*factor_lj*/, double &fforce);
+
     public:
       PairTadah(class LAMMPS *);
       ~PairTadah() override;