fixing special_term

Author: slipchenko

setup.sh

@@ -1,6 +1,6 @@
 #!/bin/bash
 
-export TORCH_SWITCH=OFF
+export TORCH_SWITCH=ON
 
 export LIBEFP_DIR="/Users/lyuda/LIBEFP/libefp_skp_may2025"
 export INSTALLATION_DIR="$LIBEFP_DIR"

src/efp.c

@@ -560,7 +560,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to,
                     s = (double *) calloc(n_lmo_ij, sizeof(double));
                     ds = (six_t *) calloc(n_lmo_ij, sizeof(six_t));
 
-                    if (do_xr(&efp->opts) || special_xr) {
+                    if ((do_xr(&efp->opts) && !if_special_fragment) || special_xr) {
                         double exr = 0.0, ecp = 0.0;
 
                         efp_frag_frag_xr(efp, i, fr_j,
@@ -581,8 +581,8 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to,
                         }
                     }
                 }
-				if ((do_elec(&efp->opts) || special_elec) && efp->frags[i].n_multipole_pts > 0 &&
-				    efp->frags[fr_j].n_multipole_pts > 0) {
+				if (((do_elec(&efp->opts)  && !if_special_fragment) || special_elec) 
+                        && efp->frags[i].n_multipole_pts > 0 && efp->frags[fr_j].n_multipole_pts > 0) {
 					e_elec_tmp = efp_frag_frag_elec(efp, i, fr_j);
 
                     if (efp->opts.print > 0 && fabs(e_elec_tmp) > 1.0) 
@@ -601,8 +601,8 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to,
                             efp->pair_energies[i].electrostatic = e_elec_tmp;
                     }
 				}
-				if ((do_disp(&efp->opts) || special_disp) && efp->frags[i].n_dynamic_polarizable_pts > 0 &&
-                        efp->frags[fr_j].n_dynamic_polarizable_pts > 0) {
+				if (((do_disp(&efp->opts)  && !if_special_fragment) || special_disp) 
+                        && efp->frags[i].n_dynamic_polarizable_pts > 0 && efp->frags[fr_j].n_dynamic_polarizable_pts > 0) {
 					e_disp_tmp = efp_frag_frag_disp(efp, i, fr_j, s, ds);
 					e_disp += e_disp_tmp;
 					/* */
@@ -614,11 +614,11 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to,
                     }
 				}
                 // LJ terms
-                if (do_lj(&efp->opts) || special_lj) {
+                if ((do_lj(&efp->opts)  && !if_special_fragment) || special_lj) {
                     e_lj += efp_frag_frag_lj(efp, i, fr_j);
                 }
                 // MM-like charge-charge interactions
-                if (do_qq(&efp->opts) && special_qq) {
+                if ((do_qq(&efp->opts)  && !if_special_fragment) || special_qq) {
                     e_qq_tmp = efp_frag_frag_qq(efp, i, fr_j);
 
                     // zeroing the energy contribution on the special fragment in torch custom models

tests/CMakeLists.txt

@@ -45,74 +45,83 @@ macro(add_mpi_test _name _prc)
 endmacro()
 
 foreach(test_name
-  #atom_coord
-  #constraint_1
-  #constraint_2
-  #constraint_3
-  #disp_1a
-  #disp_1b
-  #disp_1c
-  #disp_2a
-  #disp_2b
-  #disp_3a
-  #disp_3b
-  #efield
+  atom_coord
+  constraint_1
+  constraint_2
+  constraint_3
+  disp_1a
+  disp_1b
+  disp_1c
+  disp_2a
+  disp_2b
+  disp_3a
+  disp_3b
+  efield
   elec_1a
   elec_1b
   elec_1c
   elec_2a
   elec_2b
   elec_3a
   elec_3b
-  #elpot
-  #grad_1
-  #hess_1
-  #md_1
-  #md_2
-  #md_3
-  #opt_1
-  #pairwise_0
-  #pairwise_1
-  #pairwise_2
-  #pairwise_x
-  #pbc_1
-  #pbc_2
+  elpot
+  elpot_frag
+  grad_1
+  hess_1
+  lj_1
+  lj_2
+  md_1
+  md_2
+  md_3
+  opt_1
+  pairwise_0
+  pairwise_1
+  pairwise_2
+  pairwise_x
+  pbc_1
+  pbc_2
   pol_1a
   pol_1b
   pol_2a
   pol_2b
   pol_3a
   pol_3b
-  #print
-  #qm_1a
-  #qm_1b
-  #qm_2a
-  #qm_2b
-  #reduced
-  #sp_1
-  #symm_1
-  #symm_2full
-  #symm_2
-  #symm_2pw
-  #symm_2pw_printout
+  polab_0
+  polab_1
+  print
+  qm_1a
+  qm_1b
+  qm_2a
+  qm_2b
+  reduced
+  sp_1
+  sp_2
+  spec_frag_1
+  spec_frag_2
+  spec_frag_base
+  symm_1
+  symm_2full
+  symm_2
+  symm_2pw
+  symm_2pw_printout
   total_1a
   total_2a
   total_3a
   total_4a
   total_4b
   total_4c
   total_4d
-  #total_5a
-  #total_5b
-  #total_5c
-  #total_5d
-  #total_6a
-  #total_6b
-  #total_6c
-  #total_6d
-  #xr_1
-  #xr_2
-  #xr_3
+  total_5a
+  total_5b
+  total_5c
+  total_5d
+  total_6a
+  total_6b
+  total_6c
+  total_6d
+  xr_1
+  xr_2
+  xr_3
   # crambin/opt.in not handled (cannot load ff geometry)
   )
 

tests/spec_frag_0.in

@@ -1,4 +1,5 @@
-run_type sp
+run_type etest
+ref_energy 0.0000841901
 coord xyzabc
 terms elec pol disp xr
 disp_damp off

tests/spec_frag_1.in

@@ -1,4 +1,5 @@
-run_type sp
+run_type etest
+ref_energy -0.0000982356
 coord xyzabc
 terms elec pol disp xr
 disp_damp off

tests/spec_frag_2.in

@@ -1,4 +1,5 @@
-run_type sp
+run_type etest
+ref_energy -0.0000850092
 coord xyzabc
 terms elec pol disp xr
 disp_damp off