small fixes

Author: slipchenko

lib/pylibefp/__pycache__/__init__.cpython-312.pyc

@@ -96,60 +96,60 @@ mult_mult_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx,
 	}
 
     // charge - monopole
-    //if (pt_i->if_znuc && pt_j->if_mon)
+    if (pt_i->if_znuc && pt_j->if_mon)
         energy += ccdamp_j * efp_charge_charge_energy(pt_i->znuc, pt_j->monopole, &dr);
 
     // monopole - charge
-    //if (pt_j->if_znuc && pt_i->if_mon)
+    if (pt_j->if_znuc && pt_i->if_mon)
         energy += ccdamp_i * efp_charge_charge_energy(pt_j->znuc, pt_i->monopole, &dr);
 
     // charge-charge
-    //if (pt_i->if_znuc && pt_j->if_znuc)
+    if (pt_i->if_znuc && pt_j->if_znuc)
         energy += efp_charge_charge_energy(pt_i->znuc, pt_j->znuc, &dr);
 
     // monopole - monopole
-    //if (pt_i->if_mon && pt_j->if_mon)
+    if (pt_i->if_mon && pt_j->if_mon)
 	    energy += ccdamp * efp_charge_charge_energy(pt_i->monopole,
 	            pt_j->monopole, &dr);
 
 	// monopole - dipole
-    //if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_dip)
+    if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_dip)
 	    energy += efp_charge_dipole_energy(qi, &pt_j->dipole, &dr);
 
 	// dipole - monopole
-    //if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_dip)
+    if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_dip)
 	    energy -= efp_charge_dipole_energy(qj, &pt_i->dipole, &dr);
 
 	// monopole - quadrupole
-    //if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_quad)
+    if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_quad)
         energy += efp_charge_quadrupole_energy(qi, pt_j->quadrupole, &dr);
 
 	// quadrupole - monopole
-    //if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_quad)
+    if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_quad)
     	energy += efp_charge_quadrupole_energy(qj, pt_i->quadrupole, &dr);
 
 	// monopole - octupole
-    //if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_oct)
+    if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_oct)
         energy += efp_charge_octupole_energy(qi, pt_j->octupole, &dr);
 
 	// octupole - monopole
-    //if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_oct)
+    if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_oct)
     	energy -= efp_charge_octupole_energy(qj, pt_i->octupole, &dr);
 
 	/* dipole - dipole */
-    //if (pt_i->if_dip && pt_j->if_dip)
+    if (pt_i->if_dip && pt_j->if_dip)
         energy += efp_dipole_dipole_energy(&pt_i->dipole, &pt_j->dipole, &dr);
 
 	/* dipole - quadrupole */
-    //if (pt_i->if_dip && pt_j->if_quad)
+    if (pt_i->if_dip && pt_j->if_quad)
     	energy += efp_dipole_quadrupole_energy(&pt_i->dipole, pt_j->quadrupole, &dr);
 
 	/* quadrupole - dipole */
-    //if (pt_j->if_dip && pt_i->if_dip)
+    if (pt_j->if_dip && pt_i->if_dip)
         energy -= efp_dipole_quadrupole_energy(&pt_j->dipole, pt_i->quadrupole, &dr);
 
 	/* quadrupole - quadrupole */
-    //if (pt_i->if_quad && pt_j->if_quad)
+    if (pt_i->if_quad && pt_j->if_quad)
         energy += efp_quadrupole_quadrupole_energy(pt_i->quadrupole,
                 pt_j->quadrupole, &dr);
 

lib/pylibefp/__pycache__/wrapper.cpython-312.pyc

@@ -7,7 +7,7 @@
 FILES = [
     'atom_coord.in', 'atom_coord_2.in', 'grad_1.in', 'lj_1.in', 'lj_2.in',
     'pairwise_0.in', 'pairwise_1.in', 'pairwise_2.in', 'pairwise_x.in', 'pbc_1.in', 'pbc_2.in',
-    'reduced.in', 'spec_frag_0.in', 'spec_frag_1.in', 'spec_frag_2.in', 'spec_frag_base.in', 'spec_frag_ref.in',
+    'reduced.in', 'spec_frag_1.in', 'spec_frag_2.in', 'spec_frag_base.in', 
     'symm_1.in', 'symm_2.in', 'symm_2full.in', 'symm_2pw.in'
 ]
 

src/elec.c

@@ -94,3 +94,35 @@ Libint2ERI::Libint2ERI              :      0.000u      0.017s      0.006w      1
 Libint2ERI::Libint2ERI              :      0.000u      0.017s      0.006w      1 calls
 
 **************************************************************************************
+
+Host: MacBook-Pro-5.local
+
+Timers On : Mon Apr 20 20:30:41 2026
+Timers Off: Mon Apr 20 20:30:50 2026
+
+Wall Time:        9.24 seconds
+
+                                                       Time (seconds)
+Module                                       User      System        Wall        Calls
+Libint2ERI::Libint2ERI              :      0.000u      0.000s      0.006w      1 calls
+
+--------------------------------------------------------------------------------------
+Libint2ERI::Libint2ERI              :      0.000u      0.000s      0.006w      1 calls
+
+**************************************************************************************
+
+Host: MacBook-Pro-5.local
+
+Timers On : Mon Apr 20 20:32:58 2026
+Timers Off: Mon Apr 20 20:33:07 2026
+
+Wall Time:        8.90 seconds
+
+                                                       Time (seconds)
+Module                                       User      System        Wall        Calls
+Libint2ERI::Libint2ERI              :      0.000u      0.000s      0.005w      1 calls
+
+--------------------------------------------------------------------------------------
+Libint2ERI::Libint2ERI              :      0.000u      0.000s      0.005w      1 calls
+
+**************************************************************************************